10342051 Mrv0541 06191410013D 52 54 0 0 1 0 999 V2000 -3.3447 -4.3887 -1.6031 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4241 1.6893 0.1274 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2479 2.6458 -0.9116 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2312 -0.6166 -0.2040 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 1.8309 -3.2421 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5662 1.0210 0.8781 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8848 1.7315 1.2987 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7628 -0.3484 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6709 0.9095 2.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6019 3.1184 1.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 1.8931 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8256 -1.3344 0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8734 -0.5683 -0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4513 2.4371 -0.7223 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0064 -2.5916 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0543 -1.8255 -1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8831 2.1669 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1208 -2.8371 -0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3933 0.8859 -0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6569 3.2058 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7149 0.6367 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2024 2.0971 -2.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9784 2.9568 0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5075 1.6722 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4558 -1.6775 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8082 -1.5813 1.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3499 -2.8061 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0281 -2.6504 1.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5697 -3.8750 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -3.7971 1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9727 0.9065 1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5308 1.9069 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9966 -0.0550 1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0671 0.7190 3.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5729 1.4461 2.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9213 3.0484 2.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5298 3.5853 2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1594 3.8016 1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9544 -1.1519 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6068 0.1979 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2326 3.5026 -0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2710 -3.3704 0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9243 -2.0014 -1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7698 0.0916 -0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2574 4.2104 0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5955 3.7628 0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5374 1.4840 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9035 -0.7092 2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8634 -2.8678 -1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5164 -2.5915 2.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4762 -4.7677 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3009 -4.6291 1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 11 2 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 22 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 13 16 2 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 14 41 1 0 0 0 0 15 18 2 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 23 2 0 0 0 0 20 45 1 0 0 0 0 21 24 2 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 1 > 419.9 > C25H22ClNO3 > 10342051 > 12 > 1 12 61 51 165 219 387 9 290 399 264 180 218 120 98 310 127 34 64 117 62 24 297 131 92 177 235 224 42 28 484 407 163 140 402 13 475 398 68 483 48 445 175 128 5 314 498 80 171 139 208 453 133 114 269 190 403 277 82 151 466 352 354 476 15 421 409 378 184 202 6 8 21 102 416 78 347 44 274 322 458 364 50 2 294 238 74 197 152 304 46 22 14 52 400 196 119 379 185 321 170 385 423 87 324 221 258 17 220 384 236 216 159 158 366 10 164 27 431 16 81 84 350 38 418 94 213 123 97 70 292 149 11 183 90 199 35 86 134 111 18 4 288 130 172 3 85 280 301 154 56 410 91 146 72 > 40 1 -0.18 11 0.66 12 -0.15 13 -0.15 14 0.62 15 -0.15 16 -0.15 17 -0.14 18 0.18 19 -0.15 2 -0.43 20 -0.15 21 0.08 22 0.36 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 39 0.15 4 -0.17 40 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 6 0.2 8 -0.14 > 8 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 7 9 10 hydrophobe 6 17 19 20 21 23 24 rings 6 25 26 27 28 29 30 rings 6 8 12 13 15 16 18 rings > 30 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 009DCEA300000001 > 873126 > 35522 > 10369192 42 14277716656453361093 11513181 2 18059862783037214806 11552529 35 18272932764637871529 12422481 6 17685795531649697929 12553582 1 18191022305464629146 12633257 1 18197498424419684060 12788726 201 17917710240960517299 13122387 1 17975125440492396034 14251757 17 17534585366563896967 15250474 111 18341891926318441440 16067690 210 16271651078914038778 161222 10 18192170380171694070 161222 619 16462487535786162241 20028762 73 18198334255822123814 20511986 3 18129369553185043837 20764821 26 17905878180868815222 20775438 99 17471233675123759591 20775530 9 17898293793031568818 21133410 38 18271534181810752019 21796203 349 17831328033099808722 25265897 201 17843714116990607583 35225 105 15769194172352345070 463206 1 17548411965680528895 57527585 103 17315086677608527163 6287921 2 18341609326266281282 66674814 147 17755281710991353678 7097593 13 18340492179281475224 > 596.67 9.45 6.02 1.94 0.63 3.92 -0.46 0.19 2.06 -0.42 -0.22 1.4 -0.56 -3.35 > 1274828 > 329 > 2 5 10 $$$$ 10208 Mrv0541 06191410013D 29 31 0 0 0 0 999 V2000 2.0123 -2.7748 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 -2.4151 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0477 2.8982 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 -2.2270 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1025 0.7994 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9532 -0.5891 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5783 -0.3168 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0716 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3928 -1.1979 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0831 1.6805 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3838 1.3637 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 -1.4132 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5090 0.5388 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8595 -0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3599 -0.8466 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 1.8957 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9848 -0.0564 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8357 1.3291 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8734 1.1412 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 2.4433 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2424 -1.4825 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 2.9787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9827 -0.4870 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7134 1.9692 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8828 2.1000 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2101 1.3049 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5947 0.4902 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9091 -3.1507 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2407 -2.7125 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 28 1 0 0 0 0 2 9 2 0 0 0 0 3 10 2 0 0 0 0 4 14 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 17 2 0 0 0 0 15 21 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 M END > 2 > 254.2375 > C15H10O4 > 10208 > 4 > 1 > 26 1 -0.53 10 0.4 11 -0.15 12 0.08 13 -0.14 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.14 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 28 0.45 29 0.45 3 -0.57 4 -0.53 5 0.09 6 0.09 7 0.09 8 0.09 9 0.4 > 0 > 7 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 donor 6 5 6 11 12 13 15 rings 6 5 6 7 8 9 10 rings 6 7 8 14 16 17 18 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 57 > 000027E000000001 > 59968 > 35562 > 10062212 137 18409157835681607603 10411042 1 17257653851357525250 10493431 412 18341623568715496841 10498660 4 18410014316880403660 10608611 8 18410571751795051869 10616163 171 18411140272331696615 10863032 1 18341049635855004801 10967382 1 18338797814571731815 11132069 177 18410570682332390504 11471102 20 18410852140318980156 12236239 1 17822006562851537564 12403814 3 17603299362626201557 12954195 1 17986132729314017828 13132413 78 18412545443875967197 13140716 1 18265901250412773691 13221675 6 18411418435925285438 13380535 76 18409448098472629202 138480 1 17834113048576572642 14790565 3 18338247075453939596 15196674 1 18410856538175502598 15442244 35 18122624946748759626 15536298 74 18342458097718750862 16945 1 18266741474869989125 193761 8 17834114139133788261 19591789 44 18267304416270561508 200 152 18059568118463123101 20510252 161 18271808994955595920 20739085 24 17905076688658653161 21267235 1 18410583889346328047 21421861 104 17898003543188694898 21501502 16 1 [...truncated...] > 367.53 7.28 2.72 0.6 1.72 0.51 0 -1.12 0 -0.19 0 0.01 -0.02 0 > 833541 > 1908 > 2 5 10 $$$$ 102724 Mrv0541 06191410013D 48 52 0 0 1 0 999 V2000 -0.5608 -5.3217 0.1624 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5824 1.4478 0.4732 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9155 1.1041 0.7109 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3980 0.6698 0.5201 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7825 1.3044 -0.8323 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4890 2.0301 -1.2360 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0476 0.3201 -0.2837 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9266 2.5127 0.0960 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4448 0.9657 -1.6468 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3788 1.2448 1.5467 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9814 2.2112 -0.5495 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5930 1.6331 0.7173 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1169 -1.2061 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5553 0.6271 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3769 -1.7852 1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4146 0.6500 -1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0066 -2.0124 -1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 0.8790 1.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5262 -3.1678 1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7693 0.9263 -0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1561 -3.3949 -1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3969 1.1555 1.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4157 -3.9727 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2604 1.1790 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 1.0928 1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5407 -0.4130 0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0635 0.5360 -1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6360 2.8059 -1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0661 2.9646 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5770 3.2185 0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9014 0.2527 -2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3313 1.5022 -2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9701 2.1238 2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6317 0.5104 2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6940 2.2093 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6766 3.2508 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2366 2.3511 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1902 0.7448 0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4508 -1.1897 1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0847 0.4072 -2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2228 -1.5985 -2.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 0.8453 2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7244 -3.6061 2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4339 0.9302 -1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0627 -4.0176 -2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7751 1.3462 2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7356 -5.5471 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0297 1.4232 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 47 1 0 0 0 0 2 24 1 0 0 0 0 2 48 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 17 21 2 0 0 0 0 17 41 1 0 0 0 0 18 22 2 0 0 0 0 18 42 1 0 0 0 0 19 23 2 0 0 0 0 19 43 1 0 0 0 0 20 24 2 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 M END > 3 > 320.4248 > C22H24O2 > 102724 > 6 > 1 2 3 4 > 25 1 -0.53 13 -0.14 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.08 39 0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.45 48 0.45 7 0.29 > 32 > 6 1 1 donor 1 2 donor 5 4 5 10 11 12 rings 6 13 15 17 19 21 23 rings 6 14 16 18 20 22 24 rings 7 3 4 5 6 7 8 9 rings > 24 > 0 > 4 > 0 > 0 > 0 > 1 > 3 > 0001914400000001 > 977912 > 3051 > 10074138 170 18193820751398698042 11578080 2 17413032350136874424 121448 382 18341598352524262405 12160290 23 17981856903948615158 12293681 4 17979910833145993479 12549972 3 17631439233184182874 12553582 1 17471868364501701574 12643181 29 18341057342429899062 12788726 201 17901399109836218154 12839892 36 18334849494545219259 13004483 165 17691683806804612282 13052359 8 18337389460604687087 13140716 1 18339645529658296427 133893 2 17834392324302784825 13540713 4 17536320233242294269 13583140 156 16588294016707395220 13681431 1 17403166006982662286 14178342 30 18266480766661918585 14223421 5 18048322137351296333 14468879 13 16268228475658772328 14787075 74 17845364626110141249 14863182 85 18191049875181247503 14955137 171 16467007636835964529 15230672 131 18336272250625109518 15309172 13 18409729538757597401 15927050 60 18413107247580094318 16945 1 17967252009466574709 17138139 8 17769897429513738935 17980427 23 12685383898655395661 1813 80 17475810122256016910 18915476 [...truncated...] > 482.17 6.82 4.73 1.49 2.99 9.49 0.05 -8.29 -1.49 -0.58 0 -0.03 -0.09 0.47 > 1080899 > 2603 > 2 5 10 $$$$ 10436 Mrv0541 06191410013D 17 17 0 0 0 0 999 V2000 1.3946 2.3856 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3904 -2.3879 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3805 0.0011 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 -1.2074 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 1.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7130 1.2074 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7109 -1.2086 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4095 -0.0012 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8718 0.0024 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2225 -2.1520 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2256 2.1503 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 0.0051 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2475 0.0263 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2655 0.8713 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2687 -0.8890 -0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7562 3.1194 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3451 -2.2017 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 2 7 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 M END > 4 > 124.1372 > C7H8O2 > 10436 > 4 > 1 > 14 1 -0.53 10 0.15 11 0.15 12 0.15 16 0.45 17 0.45 2 -0.53 3 -0.14 4 -0.15 5 -0.15 6 0.08 7 0.08 8 -0.15 9 0.14 > 0 > 3 1 1 donor 1 2 donor 6 3 4 5 6 7 8 rings > 9 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 000028C400000001 > 199154 > 15223 > 12423570 1 13721188314715171144 16945 1 18410575084837145733 18185500 45 18195247715443386863 21040471 1 17906452477956617700 23552423 10 18411419527147665559 23552449 1 17690276010808282262 241688 4 17906171754619990937 2748010 2 18121504823361686686 29004967 10 18336267838511528203 > 173.48 2.59 2.25 0.6 1.85 0 0 0 0 -1.48 0 0.03 0 0 > 361093 > 999 > 2 5 10 $$$$ 104926 Mrv0541 06191410013D 47 49 0 0 1 0 999 V2000 -3.9816 -3.6008 1.3579 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3415 -2.6263 -1.3540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3284 -0.2465 0.0988 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5673 1.8032 0.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9956 3.6009 0.8263 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0344 -1.2281 -1.0612 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 4.3277 -1.5823 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6420 1.0396 -0.4176 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6587 0.0679 0.1657 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8687 1.4009 0.8099 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1059 0.8005 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2873 1.6730 -1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1239 -1.1186 0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7745 2.4021 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4432 -2.3102 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5521 2.6951 0.4624 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8186 1.9138 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 3.6107 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8349 0.6933 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9868 2.4034 0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0195 -0.0376 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 1.6725 0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1877 0.4520 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2037 -2.2330 -0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1436 -2.4802 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4562 -2.9640 -1.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3076 -3.4931 1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 -3.9768 -1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5459 -4.2413 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7465 -0.1035 -0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4147 1.4355 1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6638 1.7286 -0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4618 0.0614 -0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3757 0.4453 0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6885 2.6908 -1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2067 1.7301 -1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7103 1.0986 -2.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2060 -1.0156 1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 3.2739 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 0.3148 -0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9891 3.3534 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0812 2.0534 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7401 -1.9251 1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5121 -2.7585 -2.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 -3.7015 2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0256 -4.5585 -1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1059 -5.0291 0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 23 1 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 5 14 2 0 0 0 0 6 21 1 0 0 0 0 6 24 1 0 0 0 0 7 18 3 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 2 0 0 0 0 13 38 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 29 2 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 5 > 434.288 > C22H18Cl2FNO3 > 104926 > 14 > 1 12 57 174 115 100 51 89 95 183 177 143 109 99 81 160 42 179 108 61 175 151 112 7 9 49 94 141 76 63 52 25 20 73 136 70 77 148 106 194 122 202 169 185 90 4 104 54 75 8 181 85 59 206 162 5 129 40 128 36 22 33 125 142 165 2 118 62 69 41 145 14 150 68 159 16 164 31 56 171 152 60 116 37 113 84 131 21 205 182 35 45 139 55 34 80 10 6 26 102 101 23 156 149 121 158 188 207 184 17 39 11 86 24 195 110 201 198 127 53 173 92 166 97 208 124 98 138 133 144 50 117 120 83 15 161 192 65 172 44 58 126 3 130 78 91 178 137 147 13 146 79 204 18 119 203 157 32 187 67 87 66 46 48 200 163 38 71 196 43 191 111 27 168 176 47 72 190 64 134 135 189 132 30 96 82 155 154 140 28 105 170 123 153 19 193 74 199 93 167 114 29 103 186 88 107 180 197 > 40 1 -0.14 10 -0.1 11 0.09 12 0.09 13 -0.19 14 0.72 15 0.28 16 0.62 17 -0.14 18 0.36 19 -0.15 2 -0.14 20 -0.15 21 0.08 22 -0.15 23 0.19 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.19 30 0.1 31 0.1 38 0.15 4 -0.43 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.17 7 -0.56 8 -0.19 9 -0.06 > 76 > 6 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 8 11 12 hydrophobe 6 17 19 20 21 22 23 rings 6 24 25 26 27 28 29 rings > 29 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 000199DE00000001 > 754525 > 30446 > 10074138 170 17764549448138089424 1100329 8 17690840481264574482 12038231 1 18340490066173078027 12553582 1 17908148676637664082 13122387 1 17834398912888287263 13140716 1 18411982459631035026 13402501 40 18267308814222406843 14725015 67 18119242015916743675 19930381 70 18123471584072397539 20764821 26 18338240469819826091 21796203 349 16828445769134117682 22113638 7 17764870586256783595 23559900 14 18412537743021315256 338550 245 18194964277909111373 463206 1 18267871588171469368 5309563 4 18195814183534530875 6433294 58 18123470471211423440 9709674 26 18199191697927548828 > 570.68 8.61 6.58 1.37 1.24 1.97 -0.29 0.32 0.83 0.65 -0.46 0.51 0.28 1.05 > 120589 > 3222 > 2 5 10 $$$$ 104942 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 3.6601 -2.8154 0.7551 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.6601 -2.8155 -0.7551 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 2.8161 -0.7546 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.6583 2.8162 0.7546 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4282 0.0008 0.0001 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.4282 0.0009 -0.0001 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7235 -0.0006 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 -0.0006 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4206 1.1663 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4206 1.1663 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 -1.1671 0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4212 -1.1671 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8160 -1.1667 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8161 -1.1667 -0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8155 1.1665 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8155 1.1666 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5132 0.0001 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5132 0.0000 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8995 2.0785 -0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8995 2.0785 0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 -2.0795 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9004 -2.0795 -0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 M END > 6 > 627.584 > C12H4Br6 > 104942 > 6 > 1 2 > 20 1 -0.11 10 -0.15 11 -0.15 12 -0.15 13 0.11 14 0.11 15 0.11 16 0.11 17 0.11 18 0.11 19 0.15 2 -0.11 20 0.15 21 0.15 22 0.15 3 -0.11 4 -0.11 5 -0.11 6 -0.11 9 -0.15 > 1 > 8 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 hydrophobe 6 7 9 11 13 15 17 rings 6 8 10 12 14 16 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000199EE00000001 > 569863 > 40601 > 10616163 171 18341895224811672575 12107183 9 17906453225280635522 12173636 292 18272082808095369541 12236239 1 18410856555344822282 12390115 104 17773050674280592865 12788726 201 17917717868664361769 13167823 11 18410575088958325542 13533116 47 18408884023311668523 13583140 156 17822298950875813649 13760787 19 18340208591201473455 14178342 30 18339342111899269274 14289901 80 18410855494487900531 14341114 176 18411704257398674954 14576447 43 18337665425370764414 15042514 8 18341897454717136191 15196674 1 18410575088958046209 15442244 35 18337953368383028296 15536298 74 18412544314826692482 17492 89 18410573989595118411 17834072 33 18336547208806479830 1813 80 17168432545622385918 18186145 218 17240475935744672459 18681886 176 18272085041873937202 19050596 39 18410574023811444578 19422 9 18410572885640141670 19591789 44 15670704645526950917 200 152 18411415154654849239 20281475 54 18410847767842111426 20510252 161 18059860507141786625 20645477 70 18261107431245072338 21 [...truncated...] > 406.09 11.33 3.28 0.85 0 0 0 0 0 0 0 0 0 -2.35 > 788242 > 2491 > 2 5 10 $$$$ 105101 Mrv0541 06191410013D 23 24 0 0 0 0 999 V2000 -0.1278 2.5994 -0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2829 2.5162 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0395 -2.9430 -0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7668 -0.2646 0.0017 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3635 -0.1667 0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2336 -0.1100 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 -0.1236 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9730 1.0762 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8991 -1.3385 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9110 -0.1308 -1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9099 -0.1304 1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3673 1.0336 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2934 -1.3812 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0274 -0.1951 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3058 -0.1450 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3048 -0.1445 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0027 -0.1518 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3286 -2.2662 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3832 -0.1254 -2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3814 -0.1248 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8378 -0.1506 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8421 -0.1498 2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 -0.1702 -0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 17 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 16 2 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 M END > 7 > 307.987 > C12H6Cl4O > 105101 > 6 > 1 > 21 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 0.18 14 0.18 15 -0.15 16 -0.15 17 0.08 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 23 0.45 3 -0.18 4 -0.18 5 -0.53 8 0.18 9 -0.15 > 1 > 3 1 5 donor 6 6 8 9 12 13 14 rings 6 7 10 11 15 16 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00019A8D00000001 > 511207 > 15223 > 10493431 412 18198071266305949729 11132069 177 18412547582985808789 11680986 33 18195802105970293977 12173636 292 18194399988010816133 12236239 1 17676487241911662570 12390115 104 18056773044063051689 12500047 106 18340482266385491182 12553582 1 18335698407742977875 13103583 49 17536916439137909355 13140716 1 18267027352752732947 13214271 11 18273491269273456236 13538477 17 18186800300730123003 13862211 1 18410571825680161279 14115302 16 17894916273235508743 14386348 63 17846784013647696454 14911166 2 18409724080623804063 15042514 8 18337397149171601587 15219456 202 17774724164809746110 15375462 189 17967810569762550579 15669948 3 18335136488217398707 16752209 62 18335691724878820971 16945 1 18410573998690500231 17804303 29 18341331184352555361 18175812 5 17775000228095982654 18186145 218 15357974611698121746 19049666 15 17702111270081427782 19141452 34 17846501478299633439 200 152 16515399677092828830 20279233 1 17846785113101379998 20510252 161 18271808960964992737 [...truncated...] > 351.46 8.54 2.37 0.96 4.56 0.34 0 -1.31 0 -3.41 0 0.89 -0.05 0 > 728303 > 2052 > 2 5 10 $$$$ 10522 Mrv0541 06191410013D 35 36 0 0 0 0 999 V2000 5.7392 -1.0146 -0.5615 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8024 -3.8768 -0.4263 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1131 1.0945 1.8689 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7107 2.1633 0.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2833 2.5981 -0.9627 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0628 0.6202 0.5033 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4736 0.2149 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9327 -0.5365 0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4014 1.9090 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8435 -0.2357 -1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2291 -1.3592 1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4227 0.2855 1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4658 -0.6792 -0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 -0.6159 -1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1272 -2.4045 1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7419 -0.0946 1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3640 -1.7244 -1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1119 -0.5452 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6948 -2.5870 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2799 3.3259 -0.5133 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7202 3.4619 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1352 -0.2830 -1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7868 -1.2416 2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1796 0.6180 2.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2227 -0.0219 -1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4604 1.8687 2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4377 -0.9609 -2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3732 -3.0710 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4707 -0.0371 1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7982 -1.8548 -2.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7128 4.2126 -0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2384 3.2228 -1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1877 4.3424 -0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2955 2.5734 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7792 3.5474 1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 6 1 0 0 0 0 3 26 1 0 0 0 0 4 9 1 0 0 0 0 4 20 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 16 2 0 0 0 0 12 24 1 0 0 0 0 13 17 2 0 0 0 0 13 25 1 0 0 0 0 14 18 2 0 0 0 0 14 27 1 0 0 0 0 15 19 2 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 20 21 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 8 > 325.187 > C16H14Cl2O3 > 10522 > 8 > 1 9 11 3 12 10 13 4 5 8 6 2 7 > 29 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.18 19 0.18 2 -0.18 20 0.28 22 0.15 23 0.15 24 0.15 25 0.15 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.68 30 0.15 4 -0.43 5 -0.57 6 0.63 7 -0.14 8 -0.14 9 0.66 > 5 > 5 1 3 acceptor 1 3 donor 1 5 acceptor 6 7 10 12 14 16 18 rings 6 8 11 13 15 17 19 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000291A00000001 > 56377 > 25372 > 11101153 10 18117851104397281348 11578080 2 17845933056009433313 116883 192 18339920523687288237 12293681 4 18339345466711689831 12363563 72 18265334095623546422 12500047 106 18266740182432992692 12532896 13 18196081145389259365 12553582 1 18189909784175581650 12633257 1 14692021339577431270 12714826 92 18201731651814089654 12788726 201 18262249892645658305 13052359 8 18337386033547761021 13149001 5 18200860795365782656 13681431 1 17903073678924876765 13757389 114 18192164710751988388 13899415 180 18124297566123096463 13911987 19 17033902118081141532 13955234 65 17186165808574163651 15906896 17 18187656747468707257 16752209 62 18335133159675682419 16945 1 18410008814911083841 17357779 13 18201423835354579566 17539 30 18411415120416300463 1813 80 18126582329515223342 19591789 44 17977942385219451191 20361792 2 18267870673185530326 20567600 347 17904205828452370053 20602899 9 17983019950864070816 20645477 70 17687458379514473527 21041028 32 18264771154723588349 21344244 [...truncated...] > 418.3 7.86 4.16 1.35 9.35 1.67 0.25 -4.14 -1.41 -8.2 -0.65 0.27 -0.2 0.34 > 877483 > 238 > 2 5 10 $$$$ 1057 Mrv0541 06191410013D 15 15 0 0 0 0 999 V2000 0.0003 -2.1481 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3943 -0.7571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3945 -0.7565 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -0.7846 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 -0.0874 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 -0.0869 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2082 1.3075 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 1.3080 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 2.0051 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 1.8633 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1452 1.8575 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 3.0912 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 -2.4551 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1222 -0.1119 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2069 -1.7113 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 2 5 1 0 0 0 0 2 14 1 0 0 0 0 3 6 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > 9 > 126.11 > C6H6O3 > 1057 > 4 > 1 > 15 1 -0.53 10 0.15 11 0.15 12 0.15 13 0.45 14 0.45 15 0.45 2 -0.53 3 -0.53 4 0.08 5 0.08 6 0.08 7 -0.15 8 -0.15 9 -0.15 > 0 > 4 1 1 donor 1 2 donor 1 3 donor 6 4 5 6 7 8 9 rings > 9 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 0000042100000001 > 196229 > 20307 > 12423570 1 17775567541509401623 18185500 45 18266458706965723557 21040471 1 17978510067889456421 23552423 10 18045231431540091342 241688 4 18410575054598600513 2748010 2 18410289215940456621 29004967 10 18190744321990323041 5084963 1 18202283601897245618 > 167.61 2.31 2.06 0.58 0 0.09 0 -0.5 0 0 0 0 0.04 0 > 353616 > 943 > 2 5 10 $$$$ 107377 Mrv0541 06191410013D 40 40 0 0 1 0 999 V2000 0.0918 0.3727 -0.0363 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0540 2.3149 -0.8118 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0226 -1.3545 0.6941 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2801 -0.1151 0.1455 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6677 0.5595 0.1082 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1894 -1.4202 -0.6768 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7968 -0.3307 0.6378 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2058 0.9076 -0.2594 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1712 0.3417 0.5806 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4453 -1.2637 -2.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3003 -0.5462 1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1372 1.1847 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4313 0.5118 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5223 1.2823 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 -0.8630 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7383 0.6506 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7192 -1.4946 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8367 -0.7379 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0752 -0.4006 1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6372 1.4721 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9019 0.8818 -0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8843 -2.1647 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -1.8556 -0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5763 -0.6207 1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8519 -1.2538 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3154 1.8102 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3154 1.1978 -1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1508 1.2604 1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3876 0.6393 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7149 -0.5986 -2.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3643 -2.2382 -2.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4488 -0.8773 -2.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2561 -0.0168 1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3759 -1.4575 0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1360 -0.8353 2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4573 2.3635 0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6518 -1.4735 -0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6012 1.2513 0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7905 -2.5763 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6855 -0.6801 0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 3 18 1 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 10 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 2 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 M END > 10 > 250.3334 > C15H22O3 > 107377 > 8 > 1 101 91 108 71 113 125 240 219 252 15 150 30 92 190 248 225 77 47 144 16 267 222 55 233 26 220 40 99 226 244 134 140 46 180 272 100 229 175 133 202 27 72 259 268 223 247 206 171 109 75 73 5 242 85 189 211 111 174 234 48 3 94 254 193 239 218 141 255 235 86 146 142 56 90 192 7 4 270 275 117 213 83 195 194 80 106 182 260 210 12 212 118 115 119 98 231 184 19 165 181 61 208 66 201 209 6 78 273 112 241 224 230 65 199 105 188 17 161 8 21 179 28 262 205 95 88 124 51 20 152 232 203 217 2 23 138 41 93 238 126 228 129 58 13 123 97 250 168 104 44 216 246 52 36 63 59 147 265 70 245 145 149 183 191 159 130 82 33 166 221 170 37 38 18 257 57 103 84 31 249 162 237 87 139 131 74 164 148 122 14 53 198 60 11 22 200 256 160 67 158 169 227 42 9 107 173 274 135 155 49 50 264 79 62 151 68 261 163 96 143 176 243 120 251 54 45 64 110 35 172 29 34 185 204 187 266 167 76 214 81 43 137 154 271 69 153 10 39 127 263 136 253 25 32 157 128 236 269 177 89 196 114 258 186 102 215 197 121 24 132 116 178 156 207 > 16 1 -0.43 12 0.63 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 2 -0.57 3 -0.53 36 0.15 37 0.15 38 0.15 39 0.15 40 0.45 8 0.28 > 8 > 6 1 10 hydrophobe 1 11 hydrophobe 1 2 acceptor 1 3 donor 5 4 5 6 7 9 hydrophobe 6 13 14 15 16 17 18 rings > 18 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0001A37100000001 > 333704 > 30448 > 117890 112 15195572286363096307 12236239 1 18272651268539219667 12553582 1 18261095358334356138 12596602 18 18131634521336784659 12616971 3 18342450465540702166 12633257 1 17203604899891596065 12714333 28 12247681556821902089 13533116 47 15338571430959964335 13551218 46 18342458102008833335 13685833 64 18187086143619820314 14123256 10 10809345546769584243 14251764 18 18201440315993387463 15501527 24 7925911470024161857 15527383 91 18412824694449865520 1813 80 17530688684243290236 19050596 39 18131062762484202606 19141452 34 18343016718224039591 20645477 70 18187646886466583402 21267235 1 18336551530118644298 21424621 283 14260810377698874011 2297311 6 15285356211301524927 23352939 185 8286202739050041087 23503953 91 17704065214023872654 23557571 272 15285352886469486079 23622692 88 18273497875202059509 29717793 49 12107778601675677416 351380 3 18334009471977852898 465052 167 18260558835356879043 5104073 3 18058440066319008930 59755656 215 16877939426101541299 > 352.82 15.61 1.64 1.1 13.53 0.08 0.43 -3.07 -7.31 -1.23 0.43 0.96 -0.33 -0.82 > 704785 > 2088 > 2 5 10 $$$$ 10742 Mrv0541 06191410013D 24 24 0 0 0 0 999 V2000 1.2089 2.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9402 -2.1416 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9501 0.4378 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2982 0.7450 0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1453 -1.5229 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 1.3167 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0978 -1.0709 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1543 -0.1962 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6027 0.2293 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6494 1.1040 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 -1.2837 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5914 -0.4185 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2481 3.6457 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3425 -3.4365 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3505 1.9293 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 -2.2739 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1122 1.3973 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 3.6397 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3593 3.6399 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8062 4.5880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7607 -3.6128 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 -3.6130 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 -4.1671 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2660 0.5841 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 4 12 1 0 0 0 0 4 24 1 0 0 0 0 5 12 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > 11 > 198.1727 > C9H10O5 > 10742 > 6 > 4 2 3 1 > 18 1 -0.36 10 -0.15 11 -0.15 12 0.63 13 0.28 14 0.28 15 0.15 16 0.15 17 0.45 2 -0.36 24 0.5 3 -0.53 4 -0.65 5 -0.57 6 0.08 7 0.08 8 0.09 9 0.08 > 3 > 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 12 anion 6 6 7 8 9 10 11 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 000029F600000004 > 571946 > 3558 > 1 1 18266177425310053175 10967382 1 18410855413089282343 116883 192 17765428747500797399 13380535 76 17620753225001328932 13380536 305 18194690499234382524 14648413 74 18335983151226321257 15042514 8 16607168984907982307 16945 1 18338516442874754791 17990270 104 18409446994629221371 193761 8 17906453225665834692 20510252 161 15963721178108886648 20511035 2 17554325109386735476 20588541 1 18333734619339344678 20645477 70 18263916817199477911 20711985 365 17832988243516449871 20871998 184 17407948899722589638 21501502 16 17906739098720607558 21524375 3 17756419722626784697 2334 1 17618223248692847919 23526114 1 18411419492424333110 23530152 11 17834116720493704743 23552423 10 18340487876061237631 23557571 272 17408526144018690846 23559900 14 16613349344754528430 241688 4 18122346778727802280 2748010 2 18267580208768019966 54173680 148 17545321882623107579 7364860 26 18411701027783377571 81228 2 17759519971733502193 > 258.77 3.89 3.7 0.58 1.27 2.64 0 -1.9 0 -1.34 0 0 0 0 > 543484 > 1477 > 2 5 10 $$$$ 10747 Mrv0541 06191410013D 23 24 0 0 1 0 999 V2000 -2.5345 0.4508 1.2526 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2993 0.5075 -0.1527 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1255 -0.9076 -0.6934 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0640 1.3631 -0.4449 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9195 -1.6028 -0.0616 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2458 0.6548 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 -0.7425 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4266 1.4126 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5641 -1.3491 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6599 0.7967 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7284 -0.5836 0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1777 0.9808 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0002 -0.8672 -1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0209 -1.5068 -0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1034 2.2723 0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0757 1.6585 -1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7215 -2.5288 -0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1558 -1.8831 0.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 2.4919 -0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6325 -2.4262 0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3302 -0.0897 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 1.3943 0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 -1.0647 0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > 12 > 148.2017 > C10H12O > 10747 > 4 > 3 1 2 > 15 1 -0.68 10 -0.15 11 -0.15 19 0.15 2 0.28 20 0.15 21 0.4 22 0.15 23 0.15 4 0.14 5 0.14 6 -0.14 7 -0.14 8 -0.15 9 -0.15 > 8 > 4 1 1 acceptor 1 1 donor 6 2 3 4 5 6 7 rings 6 6 7 8 9 10 11 rings > 11 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 000029FB00000003 > 225285 > 20318 > 12423570 1 11098943693563298741 12524768 44 18411420574861417910 12696612 119 18335708247175059484 12932764 1 18335701624430369604 14325111 11 18410289220314434716 15775835 57 18412549820442256385 16945 1 18408319977946128430 17844478 74 17895204285257893385 193761 8 14590396048132650814 21040471 1 18410008857939767684 21501502 16 18411979204235832430 23552423 10 18261107530060507566 241688 4 18264198274352240985 2748010 2 17833544596605891526 29004967 10 17748830700187757384 369184 2 18409724067058380933 5084963 1 18343290474927968403 528886 8 18410284826520504514 63268167 104 18410569582825855553 66348 1 18049438441920904382 > 220.51 3.92 1.67 0.79 0.42 0.12 -0.11 -0.16 -0.39 0.09 0.1 -0.38 -0.04 -0.24 > 467813 > 1223 > 2 5 10 $$$$ 107664 Mrv0541 06191410013D 38 40 0 0 1 0 999 V2000 5.5462 -1.1827 0.0798 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9042 -0.4151 0.1341 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5611 -1.3525 0.0073 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3083 -0.0997 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9363 -0.7442 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4219 1.0321 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8361 0.6493 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 2.4452 0.3158 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3371 -2.1561 -1.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7538 -0.1817 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1689 -1.3782 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9772 1.4352 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3193 -0.5911 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2242 0.8051 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 3.1155 -1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4736 -0.0988 -1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4397 -0.3439 1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8663 -0.1771 -1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8324 -0.4223 1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5456 -0.3389 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3999 -1.9786 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9836 2.4897 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6725 3.0222 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4706 -1.5406 -2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0431 -2.9912 -1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6724 -2.5797 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2317 -2.4591 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 2.5157 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1276 1.4077 0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5207 4.1489 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9217 2.5969 -1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7649 3.1384 -1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9602 0.0283 -2.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8989 -0.4107 2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4103 -0.1105 -2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3560 -0.5483 2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4299 -2.1457 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2316 -0.3394 -0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 37 1 0 0 0 0 2 20 1 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 21 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 12 1 0 0 0 0 8 15 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 M END > 13 > 266.3343 > C18H18O2 > 107664 > 6 > 2 4 3 1 > 27 1 -0.53 10 0.03 11 -0.15 12 -0.15 13 0.08 14 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.08 27 0.15 28 0.15 29 0.15 3 0.28 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 38 0.45 4 -0.17 5 -0.14 6 -0.17 7 0.03 8 0.14 > 22 > 6 1 1 donor 1 15 hydrophobe 1 2 donor 5 3 4 5 6 7 rings 6 10 16 17 18 19 20 rings 6 5 7 11 12 13 14 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 18 > 0001A49000000002 > 576323 > 30529 > 104564 63 18339078172915539445 10688039 33 18113899338324440533 10906281 52 18264793015885832289 11471102 20 18410855486304160568 11578080 2 12831151841555089255 11796584 16 16805603655126115514 12236239 1 17632577167225391075 13134695 92 18409728508202875285 13140716 1 18269268135917496010 13760787 5 18413387657140294372 13862211 1 18412822469736206742 14170010 4 18410291458688747713 14386348 63 18040718073741548323 15196674 1 18411136909419932488 15848702 151 17489316230743450694 16945 1 18410011018646031618 17357779 13 18335689534039864181 1813 80 18270697397331904212 18785283 64 17752775906996704765 200 152 18272366455892898217 20600515 1 17604449426356317295 20645477 70 18411135814266608038 20739085 24 18339098032780986832 21033648 29 18115008779916377333 21267235 1 18413114943786331462 21421861 104 17754457854791289899 21641784 216 18041859319735897644 22182313 1 17985265162962802166 23175994 123 18187086165443121517 23184049 59 18342460373829832616 23402539 116 [...truncated...] > 399.85 9.65 2.19 1.06 2.28 1.56 0.06 -2.95 -1.12 -1.21 0.65 0.91 -0.06 0.26 > 879208 > 2198 > 2 5 10 $$$$ 10787 Mrv0541 06191410013D 15 15 0 0 0 0 999 V2000 -1.6647 1.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 -0.8578 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8928 0.3983 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7442 0.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 -0.5382 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5668 0.0913 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6148 1.1109 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1990 -1.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1598 -1.2429 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9254 2.1529 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5020 -2.6014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 -2.0414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5523 1.4015 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5673 -1.8261 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9925 1.3658 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 2 5 1 0 0 0 0 2 14 1 0 0 0 0 3 6 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > 14 > 126.11 > C6H6O3 > 10787 > 4 > 1 > 15 1 -0.53 10 0.15 11 0.15 12 0.15 13 0.45 14 0.45 15 0.45 2 -0.53 3 -0.53 4 0.08 5 0.08 6 0.08 7 -0.15 8 -0.15 9 -0.15 > 0 > 4 1 1 donor 1 2 donor 1 3 donor 6 4 5 6 7 8 9 rings > 9 > 0 > 0 > 0 > 0 > 0 > 1 > 16 > 00002A2300000001 > 194957 > 20302 > 12423570 1 8323875833547270102 16714656 1 18339364179203592502 16945 1 18338516442758801190 18185500 45 18122905592601564310 21040471 1 18194683665962532992 23402655 69 18268130004255005149 23552423 10 18189059707152610966 2748010 2 18339081458570380070 29004967 10 18262806279699186459 5084963 1 18202005459994472226 > 167.61 2.85 1.7 0.58 0.59 0.07 0 0.2 0 -0.47 0 0.02 -0.02 0 > 353076 > 945 > 2 5 10 $$$$ 107953 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 -3.7083 2.4624 0.6209 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7083 2.4625 -0.6209 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.4070 -0.4361 -0.2162 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -0.4360 0.2162 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 -0.3361 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 -0.3361 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4324 0.8298 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4323 0.8297 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4077 -1.5036 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4078 -1.5036 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8263 0.8282 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8263 0.8282 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8017 -1.5053 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8017 -1.5053 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5110 -0.3393 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5109 -0.3394 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9236 1.7434 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9236 1.7433 -0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8979 -2.4264 -0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8978 -2.4264 0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3158 -2.4239 -0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3158 -2.4239 0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 M END > 15 > 469.792 > C12H6Br4 > 107953 > 6 > 1 3 2 4 > 20 1 -0.11 10 -0.15 11 0.11 12 0.11 13 -0.15 14 -0.15 15 0.11 16 0.11 17 0.15 18 0.15 19 0.15 2 -0.11 20 0.15 21 0.15 22 0.15 3 -0.11 4 -0.11 7 -0.15 8 -0.15 9 -0.15 > 1 > 6 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 6 5 7 9 11 13 15 rings 6 6 8 10 12 14 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001A5B100000001 > 486124 > 30449 > 10366900 7 17458069239821402264 10616163 171 18341612646028444767 11471102 20 18333729135214688494 12107183 9 17833830469391730363 12173636 292 18271800242101935743 12236239 1 18410572885639985778 12251169 10 18410291402147232582 12390115 104 17845107177354454169 13583140 156 17532381851073447497 13760787 5 18411696617284650431 14144814 61 18410291384977867491 15042514 8 18270399533425169159 15196674 1 18410856559640179341 15342168 16 17605561169893041380 15442244 35 18266176141220346090 15536298 74 18412262878605070252 15669948 3 18130783520648172415 17802600 8 18410851062081884545 17834072 32 18195811765373224817 17834072 33 18409447020156211255 18186145 218 17822284717185356870 18522853 276 18413386540195570323 19050596 39 18409449210642182162 200 152 18413382142523728959 20510252 161 18059859420435705561 20612939 158 18114466738496600004 20645477 70 18410011035383120646 21267235 1 18410863156709907011 21501502 16 18410855464423148589 21652331 79 184102947482328736 [...truncated...] > 353.04 10.92 2.3 0.77 0 1.32 0 1.25 0 0 0 0 0.11 -1.33 > 704587 > 2105 > 2 5 10 $$$$ 10800 Mrv0541 06191410013D 20 20 0 0 0 0 999 V2000 2.4634 1.4194 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8488 -2.5995 0.0002 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2459 -0.9063 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6931 0.1907 0.0001 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.8965 -1.8549 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0802 -1.3674 0.0001 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7283 -0.6115 0.0001 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1060 1.7889 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1944 0.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9831 -0.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 -0.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1938 1.2826 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3166 -0.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3113 3.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0296 1.9785 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4847 -2.0430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8576 3.5824 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8580 3.5824 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6413 3.8097 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4618 2.3887 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 20 1 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 M CHG 4 2 -1 4 -1 6 1 7 1 M END > 16 > 198.1329 > C7H6N2O5 > 10800 > 6 > 1 > 17 1 -0.53 10 0.13 11 0.13 12 -0.15 13 -0.15 14 0.14 15 0.15 16 0.15 2 -0.52 20 0.45 3 -0.52 4 -0.52 5 -0.52 6 0.91 7 0.91 8 -0.14 9 0.08 > 2 > 8 1 1 donor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 6 8 9 10 11 12 13 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 00002A3000000001 > 477497 > 4076 > 1 1 17977947109261704693 10967382 1 18410573985262292391 11471102 20 18410006680591828261 12423570 1 10784421773845924260 13380535 76 17332805453376567292 14251717 144 18267015248933668335 14648413 74 18263644142277979769 15442244 35 18340772555273656673 161256 15 18411979135595606836 16945 1 18266459999877675073 17990270 104 18336825415518858459 193761 8 18194682566609420608 20201158 50 18408039598080946955 20588541 1 18261957473802192056 20645477 70 18047460403993163863 20711985 365 18120653526552459365 20871998 184 17913200971163894022 20871998 22 18270407079017563190 21501502 16 18338804386114658120 2334 1 18410855460207510433 23463225 33 18410857637687143404 23526114 1 18338797926225148374 23530152 11 17545604916556856783 23552423 10 18334581239008275485 23559900 14 17046262295831757198 241688 4 18337954467689272352 2748010 2 18411411782963168612 3071541 158 18260546731801676029 63268167 104 18410861001015983401 7364860 26 18268429216560365833 81228 2 18048603624769518128 > 248.8 4.29 2.91 0.57 1.97 1.25 0 -2.16 0 -1.07 0 0 0.05 0 > 52878 > 1403 > 2 5 10 $$$$ 108023 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 -0.6050 0.1122 -2.9687 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 -2.9209 0.1104 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 2.9054 0.3292 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.9533 -0.1027 2.7031 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2450 -0.0116 0.3445 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.5772 0.0142 -0.3503 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.5521 -0.0011 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8913 0.0021 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2473 1.2044 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2482 -1.2099 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5497 0.0497 -1.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6346 -0.0426 1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6396 -1.2130 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6387 1.2012 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0286 -0.0400 1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9437 0.0524 -1.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3348 -0.0075 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 0.0075 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6984 2.1446 0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7002 -2.1476 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 -0.0794 2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4530 0.0894 -2.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 13 2 0 0 0 0 10 20 1 0 0 0 0 11 16 2 0 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 13 17 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 M END > 17 > 627.584 > C12H4Br6 > 108023 > 6 > 1 > 20 1 -0.11 10 -0.15 11 0.11 12 -0.15 13 0.11 14 0.11 15 0.11 16 -0.15 17 0.11 18 0.11 19 0.15 2 -0.11 20 0.15 21 0.15 22 0.15 3 -0.11 4 -0.11 5 -0.11 6 -0.11 9 -0.15 > 1 > 8 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 hydrophobe 6 7 9 10 13 14 17 rings 6 8 11 12 15 16 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001A5F700000001 > 529489 > 40601 > 10366900 7 17894627045758270344 11370993 144 18261403195872941105 11471102 20 18410571795345910176 12236239 1 17632574954842395483 12670546 56 17775002362478548753 12916748 109 15769781285828520673 13140716 1 18267014150123329498 13533116 47 18342174449663012715 13538477 17 17131537449024984719 13544592 145 17749672887740862019 13583140 156 18271809089908619225 14289901 80 18410853282943765793 14386348 63 17603587413155494667 14739800 52 15983954061093055898 15342168 16 18119525689853470964 15842332 3 17703504467088007047 16945 1 18411410714243935214 1813 80 17915188918943079558 18785283 64 18115878563019246412 19049666 15 17605538964785214476 19784866 34 18126558157914288416 200 152 18343294856264095771 20279233 1 17821449049472021547 20600515 1 16443059530453090181 20645476 183 17703781578657455367 20645477 70 18336257947144238766 21033648 29 17968087642825511545 21065201 7 16370721508930202651 2255824 54 18343581841863481150 2297311 6 16153708687359125758 23402539 [...truncated...] > 406.09 10.45 2.07 2.04 3.08 0.02 -0.6 0.08 2.92 -4.4 0.3 2.88 -0.03 0.21 > 78779 > 2491 > 2 5 10 $$$$ 108120 Mrv0541 06191410013D 22 24 0 0 0 0 999 V2000 -4.7472 -1.9577 -0.0009 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.9801 1.4954 -0.0003 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.6043 -1.1708 0.0002 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3904 -1.3070 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1985 1.5403 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8176 -0.6569 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9115 0.7339 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 -0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4066 0.8903 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9729 -1.4379 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1610 1.3527 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 -1.1194 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 1.6711 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2238 -0.8202 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3177 0.5727 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9068 -0.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8129 1.0534 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8848 -2.5218 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2192 2.4386 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8134 -2.2048 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4963 2.7556 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7065 1.6724 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 17 22 1 0 0 0 0 M END > 18 > 420.879 > C12H5Br3O2 > 108120 > 4 > 1 > 22 1 -0.11 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.11 15 0.11 16 0.11 17 -0.15 18 0.15 19 0.15 2 -0.11 20 0.15 21 0.15 22 0.15 3 -0.11 4 -0.17 5 -0.17 6 0.08 7 0.08 8 0.08 9 0.08 > 4 > 8 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 acceptor 1 5 acceptor 6 4 5 6 7 8 9 rings 6 6 7 10 11 14 15 rings 6 8 9 12 13 16 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001A65800000001 > 478786 > 40674 > 10062212 137 18412255142915510351 10608611 8 18411133666677406465 10967382 1 18338797805992346726 11132069 177 18411414012035260528 11471102 20 18411697677809269492 11806522 49 18336826515109685367 12032990 46 18410576210034213738 12236239 1 18040718056825429550 12403259 226 18411411843135265937 12507560 40 18271240624774305464 13140716 1 18411135839898872264 13167823 11 18410290341353737367 13288520 33 18411702071328789174 13675066 3 18201997754712353888 13862211 1 18411415141654344510 15196674 1 18410856585425489060 15442244 35 18338798888645865362 15536298 74 18341894121447565312 16945 1 18266740181858070661 17804303 29 18412266138021076188 18186145 218 17822003220469909662 200 152 18131630092840133071 20374829 77 18408602535465711102 20645477 70 18342458131825567814 21267235 1 18410300228241982131 21452121 103 18200019768392656736 21709351 56 18334571347793597317 221490 88 18335990882067181778 23402539 116 18342170055441632759 23402655 69 18413387635428276020 2346 [...truncated...] > 355.94 11.1 2.06 0.63 2.39 0.07 0 2.24 0 -1.27 0 -0.04 0.01 0 > 748379 > 2099 > 2 5 10 $$$$ 10943 Mrv0541 06191410013D 12 12 0 0 0 0 999 V2000 -2.6987 -1.1679 -0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6991 -1.1677 -0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0057 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 -0.3082 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 -0.3082 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 1.0867 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 1.0868 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 1.7842 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0937 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 1.6435 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1414 1.6436 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 2.8703 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M END > 19 > 147.002 > C6H4Cl2 > 10943 > 4 > 1 > 12 1 -0.18 10 0.15 11 0.15 12 0.15 2 -0.18 3 -0.15 4 0.18 5 0.18 6 -0.15 7 -0.15 8 -0.15 9 0.15 > 0 > 1 6 3 4 5 6 7 8 rings > 8 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00002ABF00000001 > 147608 > 5074 > 10857977 72 18340472396872561058 14128692 85 18410018736285446766 16714656 1 18122347874176596940 18185500 45 18409730655443312867 20871998 184 18129657487555178038 20871998 22 18342749498075206558 21040471 1 16969422400856775905 23552423 10 18260271819724566062 241688 4 18409166580203380488 2748010 2 18410848867364081020 29004967 10 18191587656109323713 5084963 1 18272089396121598787 > 168.38 3.28 1.81 0.63 0 0.51 0 -1.93 0 0 0 0 -0.01 0 > 329912 > 991 > 2 5 10 $$$$ 10953367 Mrv0541 06191410013D 46 47 0 0 1 0 999 V2000 0.1902 0.2125 -0.0078 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 -0.5512 2.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1253 2.0612 0.9208 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8644 2.2111 0.7418 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4620 0.6838 -0.6886 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5546 -0.0201 0.3338 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9365 0.3456 -0.4333 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2788 -1.8591 0.6232 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8054 -1.5293 0.3645 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1772 -1.1622 -0.4053 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2539 2.2004 -0.6691 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5058 -3.3695 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 2.7711 0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0725 2.8647 -1.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 -0.3425 0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9727 -0.6771 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9916 0.2483 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0606 -1.9333 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1442 -0.0950 -0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2133 -2.2765 -1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2551 -1.3574 -1.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9062 1.5743 0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1860 0.3211 -1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7388 0.3615 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2850 0.7407 0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5810 0.7664 -1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5460 -1.4921 1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4812 -1.9705 -0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1992 -2.0203 1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9922 -1.5758 -1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2312 -1.3563 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 2.4223 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2533 -3.7973 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5533 -3.6073 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8891 -3.8655 1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6813 2.6620 0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4310 3.8518 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0183 2.3711 1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1460 2.8679 -1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7710 3.9132 -1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9082 2.3786 -2.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2536 -2.6544 -0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9683 0.6025 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2993 -3.2591 -1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1511 -1.6239 -1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0592 2.9541 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 46 1 0 0 0 0 4 22 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 M END > 20 > 304.3808 > C18H24O4 > 10953367 > 8 > 1 8 25 17 44 30 31 43 40 26 36 35 37 22 6 34 21 12 46 3 18 13 47 45 24 27 10 15 29 16 4 33 42 23 32 9 20 11 5 38 7 41 2 14 19 28 39 > 18 1 -0.43 15 0.63 16 0.09 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.63 3 -0.65 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.5 6 0.28 > 62 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 11 13 14 hydrophobe 3 3 4 22 anion 6 16 17 18 19 20 21 rings 6 5 6 7 8 9 10 rings > 22 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 00A7229700000001 > 672376 > 35579 > 10062212 137 18341892944405012715 10616163 171 18272370892847894487 11578080 2 17632001035590389809 12107183 9 17980481161398833971 12363563 72 15841830049192415043 12553582 1 17898849050609418770 12788726 201 17988656224316005601 13004483 165 17830729860177770378 13009979 54 18200596874046426730 13533116 47 18410853295918578919 13583140 156 17678466264532237137 14250199 8 18260266364825884879 14790565 3 18201166477738133001 15099037 8 18412818088616168859 15442244 35 18339078177341888346 16752209 62 17846493738394091103 17349148 13 18116136930581047712 17492 89 18411980273541128391 17818456 19 17985554351099578056 17980427 23 17987782026239826996 18186145 218 17530960297990757035 18335252 114 18046333151340636565 18681886 176 18059851796990528854 20626108 58 18270385106308112602 21033648 29 16298381375048641493 21501502 16 18412827988420671701 21634736 98 18410290324237087366 22393880 68 18272097144738635660 2255824 54 18261675965130361966 23557571 272 17704346688731 [...truncated...] > 429.27 9.02 3.49 1.3 2.74 0.26 0.05 -1.03 2.13 -2.8 0.07 0.24 0.27 -2.43 > 898448 > 2418 > 2 5 10 $$$$ 11164 Mrv0541 06191410013D 11 11 0 0 1 0 999 V2000 -1.1837 0.8047 -0.1854 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.1912 0.1601 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2579 -0.0723 0.4397 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5991 -0.5517 0.0207 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9406 -0.3719 -0.4351 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0484 0.0290 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6816 -1.1880 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3414 -0.7340 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8306 0.0252 -1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0894 -1.4540 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 1.1558 0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > 21 > 74.0785 > C3H6O2 > 11164 > 4 > 3 6 2 5 4 1 > 9 1 -0.3 11 0.4 2 -0.68 3 -0.05 4 -0.05 5 0.38 6 0.1 7 0.1 8 0.1 > 16 > 3 1 1 acceptor 1 2 acceptor 1 2 donor > 5 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00002B9C00000003 > 62364 > 15223 > 139733 1 9078849462767917011 20096714 4 18188493454068418292 21015797 1 10879120558709904939 24536 1 17346038853184417266 29004967 10 17275392026943540643 5460574 1 9655582906813466138 5943 1 11404118201192376947 > 91.16 2.3 0.78 0.67 0.73 0.01 0.01 -0.01 0.02 -0.18 -0.04 0 -0.02 0.09 > 165653 > 598 > 2 5 10 $$$$ 11169 Mrv0541 06191410013D 40 40 0 0 0 0 999 V2000 1.5932 -1.5732 0.0113 Si 0 0 2 0 0 0 0 0 0 0 0 0 1.5734 1.5933 -0.0110 Si 0 0 1 0 0 0 0 0 0 0 0 0 -1.5732 -1.5930 -0.0113 Si 0 0 1 0 0 0 0 0 0 0 0 0 -1.5932 1.5733 0.0115 Si 0 0 1 0 0 0 0 0 0 0 0 0 1.7967 0.0150 0.5064 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 -1.7965 -0.5062 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0149 1.7970 -0.5053 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7961 -0.0150 0.5066 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9840 -2.7363 1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7824 -1.9782 -1.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9793 2.7824 1.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7351 1.9837 -1.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7361 -1.9831 -1.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9787 -2.7825 1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9854 2.7360 1.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7816 1.9771 -1.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3409 -2.5228 2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 -3.7770 1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0253 -2.6208 1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5787 -1.3501 -2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8169 -1.8091 -1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6791 -3.0251 -1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3516 2.5791 2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0264 2.6789 1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8105 3.8169 1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5205 1.3405 -2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6195 3.0249 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7761 1.8265 -1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7767 -1.8258 -1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5220 -1.3400 -2.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6208 -3.0244 -1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3507 -2.5792 2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0256 -2.6789 1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8100 -3.8169 1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0268 2.6196 1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3425 2.5231 2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8293 3.7768 1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8162 1.8072 -1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6790 3.0241 -1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5768 1.3493 -2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 M END > 22 > 296.6158 > C8H24O4Si4 > 11169 > 6 > 1 2 3 > 16 1 0.76 10 -0.08 11 -0.08 12 -0.08 13 -0.08 14 -0.08 15 -0.08 16 -0.08 2 0.76 3 0.76 4 0.76 5 -0.59 6 -0.59 7 -0.59 8 -0.59 9 -0.08 > 16 > 0 > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00002BA100000001 > -4187 > 0 > 104564 63 18194409015884073621 11132069 177 16975323462683901464 13140716 1 18266741474643149345 14178342 30 18340206392131349472 1420 336 18268422447760563615 14251711 518 18264491680690447842 14251745 187 18124614221313740796 15852999 172 18047997939949971825 16945 1 17481155921566428335 17492 54 17901956244197946109 20511035 2 18339065026162493214 20600515 1 17907565944486753802 20645476 183 17462309952848205286 20905425 154 18340480187642666126 21041028 32 18196115389021235202 21061003 4 17616547589036112675 2334 1 18338237188195624198 23402539 116 17194309852382442116 23557571 272 18057862732472893363 23558518 356 18409724075695976625 238 59 17042298006087527391 2748010 2 17113819055208267879 3060560 45 17758652483293519965 589210 1 18410573972266555749 70251023 43 18343305898314823655 81228 2 18409728452505073763 > 378.65 4.52 4.52 1.64 0 0 0 0 -1.01 0 1.01 0 0 -0.02 > 666409 > 2471 > 2 5 10 $$$$ 11334 Mrv0541 06191410013D 13 13 0 0 0 0 999 V2000 0.3194 -2.4447 0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8050 -0.3994 0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3018 -1.0585 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2204 -0.2281 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0822 -0.7272 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4398 1.1493 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1656 0.1515 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 2.0279 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4486 1.5534 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7784 2.2287 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5272 3.1006 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1152 -0.5252 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > 23 > 163.001 > C6H4Cl2O > 11334 > 4 > 1 > 13 1 -0.18 10 0.15 11 0.15 12 0.15 13 0.45 2 -0.18 3 -0.53 4 0.08 5 0.18 6 -0.15 7 0.18 8 -0.15 9 -0.15 > 0 > 2 1 3 donor 6 4 5 6 7 8 9 rings > 9 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00002C4600000001 > 195383 > 10148 > 12423570 1 15683113681859902940 16945 1 18194401087184612452 18185500 45 18338515231519839055 193761 8 17906170646560730119 21040471 1 17762337320193381285 23552423 10 18046073666042105646 241688 4 18411136952311362593 2748010 2 18337949086100524925 5084963 1 18202566210813920178 66348 1 18410570652388860698 > 183.09 2.71 2.37 0.62 1.1 0.65 0 -0.02 0 -0.15 0 0.04 -0.01 0 > 364423 > 1103 > 2 5 10 $$$$ 11381 Mrv0541 06191410013D 23 24 0 0 0 0 999 V2000 3.4599 -1.8171 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4306 0.2343 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0067 0.0679 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2620 -0.8855 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9840 1.5146 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6998 -0.0108 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6995 -0.0131 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6476 -0.7249 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3695 1.6751 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2013 0.5554 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0855 -0.1709 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0852 -0.1731 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7781 -0.2520 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8405 -1.8885 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 2.3981 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1753 0.0508 2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1749 0.0466 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8007 2.6719 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2791 0.6942 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6251 -0.2322 2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6248 -0.2362 -2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8570 -0.3765 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3863 -1.5208 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 9 2 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 12 2 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > 24 > 170.2072 > C12H10O > 11381 > 4 > 1 2 > 21 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 20 0.15 21 0.15 22 0.15 23 0.45 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 0.08 9 -0.15 > 1 > 3 1 1 donor 6 2 4 5 8 9 10 rings 6 3 6 7 11 12 13 rings > 13 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00002C7500000001 > 403132 > 15223 > 10219947 1 18341895186240687182 10465860 71 15719402706573392390 10608611 8 17822284717032629733 11031198 65 18261960759731826644 11471102 20 18408882945037344332 11578080 2 17415242153818588785 12236239 1 17775568658280064961 12932764 1 17847061103283560305 13296908 3 17894631461032136395 13538477 17 17418088871068781903 13581323 91 15140951889858123729 14144814 61 17775569753549440493 15219456 202 17967532401926553141 15669948 3 16486969660973845285 15775835 57 17775291602803817465 16945 1 18410574032797264868 17844478 74 17894916234723253917 1813 80 17986408706589963670 18175812 5 17749391494183666735 18186145 218 18411984667223210415 19049666 15 17677600986860681909 19422 9 17988925591278768383 200 152 18272362079811755991 20201158 50 18113336405492339786 20279233 1 17748823042176575267 20281407 28 17313111847192154667 204376 136 18122621927861881016 20645464 45 17458619064513067825 20645477 70 18409440362930788671 20715346 28 17749391511263237529 20871998 22 1805 [...truncated...] > 261.66 6.45 1.33 1.07 0.87 0.05 0 -1.06 0 -1.66 0 1.09 -0.02 0 > 570219 > 1433 > 2 5 10 $$$$ 1140 Mrv0541 06191410013D 15 15 0 0 0 0 999 V2000 -0.9825 0.0000 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 1.2079 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2852 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4741 0.0001 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1099 1.2080 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1097 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8072 0.0000 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8169 2.1557 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8172 -2.1556 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8694 -0.8801 0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8694 0.8808 0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8495 -0.0004 -1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6531 2.1484 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6529 -2.1485 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8933 -0.0001 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 M END > 25 > 92.1384 > C7H8 > 1140 > 4 > 1 > 12 1 -0.14 13 0.15 14 0.15 15 0.15 2 -0.15 3 -0.15 4 0.14 5 -0.15 6 -0.15 7 -0.15 8 0.15 9 0.15 > 0 > 1 6 1 2 3 5 6 7 rings > 7 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000047400000001 > 157582 > 5074 > 18185500 45 18413384328366638015 20096714 4 18339361984295884682 21040471 1 18194683889253307648 23552423 10 17829059714530854086 29004967 10 18334299751283819633 > 144.06 2.47 1.45 0.62 1.07 0 0 0 0 -0.34 0 0 0 0 > 294076 > 801 > 2 5 10 $$$$ 11442 Mrv0541 06191410013D 48 49 0 0 1 0 999 V2000 0.3574 0.2608 -0.0792 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7812 -1.0632 -1.5917 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8904 -2.3033 0.3890 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7396 1.1291 0.0757 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2863 -0.2115 -0.3186 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9326 -0.1027 0.2921 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3787 2.0712 -1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2616 1.8108 1.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3401 -0.8370 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7456 -0.3732 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6702 -0.6622 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5604 0.0870 -0.8148 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6336 -1.3893 1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3061 0.2499 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9992 -1.3721 -0.7834 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6710 0.8420 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6409 0.0658 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2506 -1.3208 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5938 2.3324 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8816 0.3795 1.1130 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0625 0.5800 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1678 -0.1733 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3427 -0.4410 -1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8007 -0.4461 1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1044 1.5607 -1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2243 2.7277 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5336 2.7022 -0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5586 2.5820 1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2186 2.3002 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4126 1.1315 2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0003 -1.5368 1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4231 0.4430 -1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2358 -0.6733 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3068 -2.0147 0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1246 -2.0398 1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9714 -0.3199 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8963 1.0205 -0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5748 0.7599 -1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2613 -1.7288 -1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2862 -2.0499 -0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5199 2.7438 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4743 2.7767 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7134 2.6494 0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7437 1.2962 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 -0.4066 1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0142 1.4020 -0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9886 0.0307 -0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2726 -1.0010 0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 10 2 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 23 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 2 0 0 0 0 9 31 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 2 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 M END > 26 > 302.4079 > C19H26O3 > 11442 > 1 > 5 311 197 456 429 641 545 215 529 82 602 582 98 576 397 479 277 91 656 655 481 596 382 652 234 133 430 147 510 108 265 111 644 321 23 231 491 562 306 281 17 11 212 97 424 606 353 636 69 46 486 522 117 31 125 27 600 66 162 548 241 118 355 662 326 339 36 25 318 591 167 128 94 113 206 292 526 638 488 74 28 174 501 134 274 497 50 313 453 466 377 7 205 506 210 550 613 189 585 43 375 216 370 51 437 380 294 354 266 269 517 30 195 323 271 208 45 132 546 438 58 53 1 504 441 357 268 29 492 260 561 183 295 112 331 302 156 88 149 59 342 18 461 3 462 177 389 154 84 54 450 473 14 24 80 422 394 89 76 330 104 480 419 335 81 533 138 343 309 267 362 10 60 96 62 90 19 52 57 34 604 56 396 549 139 13 65 478 404 9 625 229 544 246 230 160 48 607 87 416 42 568 547 63 227 78 47 83 224 126 490 514 255 70 170 465 235 49 581 100 286 225 > 28 1 -0.43 10 0.72 11 -0.28 12 0.42 13 0.14 14 0.14 15 0.06 16 -0.28 17 -0.12 18 0.49 19 0.14 2 -0.57 20 0.28 21 -0.29 22 -0.3 23 0.1 24 0.1 3 -0.57 31 0.15 4 -0.19 46 0.15 47 0.15 48 0.15 5 -0.06 6 -0.1 7 0.09 8 0.09 9 -0.19 > 7 > 6 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 3 11 13 14 hydrophobe 3 4 7 8 hydrophobe 5 12 15 16 17 18 rings > 22 > 0 > 3 > 0 > 0 > 0 > 1 > 5 > 00002CB200000005 > 303327 > 30447 > 10 15 18337943593697222840 10354089 29 18343020004290466402 10366900 7 18041290923404702304 106641 1 18041559243418668896 11315181 36 15936415541293062917 11646440 116 17561085825823257120 11724838 91 18131347552912266231 12166972 35 18131633409114588144 12236239 1 17846776342904508750 12507557 5 18412260631820631957 12507560 40 18340485569305051846 12516196 113 15213016068091290910 12596602 18 18409448046690175882 12892183 10 18339360764625490486 13073987 5 18270683065215648970 13533116 47 18333449828906799451 13583140 156 18337096908849116253 13668630 136 14273454790796935939 14251752 14 10375879558201381719 14251764 18 18413106165585049224 14341114 176 18413673504240997738 14848160 23 18113619006531346555 14849402 71 18199467852247752784 15183329 4 8142094139237245475 16752209 62 13840253780568434269 1813 80 17023189292791528102 18222031 100 16660370263708947607 19489759 90 16950278504027821845 200 152 18342172259514125533 20645477 70 11602537606954639584 21033648 [...truncated...] > 435.14 16.73 1.88 1.09 0.3 0.43 0 -3.19 4.54 0.03 0.04 -0.66 0.02 0.56 > 896357 > 2549 > 2 5 10 $$$$ 114716 Mrv0541 06191410013D 38 40 0 0 1 0 999 V2000 5.4575 1.1828 -0.2718 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9363 0.2616 0.0882 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4229 -1.1139 0.6939 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3342 0.0846 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8459 -0.6613 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4919 1.0671 -0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8674 0.6138 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1277 -2.4149 -0.0466 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7812 0.1296 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0186 -1.3222 0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0726 1.2462 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1733 2.3933 -0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3849 -2.2761 -1.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2331 -0.6895 0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 0.5844 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4924 -0.3196 -1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4774 0.6236 1.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8866 -0.2754 -1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8716 0.6676 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5761 0.2182 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2089 -1.2189 1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9184 -2.7026 0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 -3.2336 0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 -2.3057 1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1009 2.2334 -0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5788 3.1985 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9048 2.5584 -0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6022 2.4807 -1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0463 -1.3969 -2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4602 -2.2608 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 -3.1535 -2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1603 -1.1980 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9932 -0.6862 -1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9435 0.9777 2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4239 -0.6232 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4032 1.0533 2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1734 0.5894 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2568 -0.0879 -0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 37 1 0 0 0 0 2 20 1 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 21 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 14 2 0 0 0 0 10 24 1 0 0 0 0 11 15 2 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 M END > 27 > 266.3343 > C18H18O2 > 114716 > 6 > 1 2 3 4 > 27 1 -0.53 10 -0.15 11 -0.15 12 0.14 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.08 24 0.15 25 0.15 3 0.28 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 38 0.45 4 -0.17 5 -0.14 6 -0.17 7 0.03 9 0.03 > 22 > 6 1 1 donor 1 13 hydrophobe 1 2 donor 5 3 4 5 6 7 rings 6 5 7 10 11 14 15 rings 6 9 16 17 18 19 20 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 16 > 0001C01C00000001 > 618016 > 30529 > 10382601 240 18268443329833593051 10906281 52 18188509981561873009 11471102 20 18186800279603329320 12236239 1 18273495667704881097 12592029 89 18409448055233091923 13134695 92 18186235138863601157 13140716 1 18117557555892630080 13583140 156 17603871155848486251 13760787 5 18334850606709652974 14386348 63 17167583778311518849 14787075 74 17241338004637586736 14790565 3 18408893944623461828 14993402 34 18412542141293678980 15196674 1 18188486869910206644 15309172 13 18409166610352462858 1601671 61 18413669101862453228 16945 1 18187926136650260778 18186145 218 17917700327437610904 18785283 64 17096947968419559933 200 152 18410569587843600337 204376 136 18334577957711692970 20602899 9 16917077697754476110 20645477 70 18114456764970810234 20691752 17 18194420917011831615 21033648 29 17095508617868166277 21267235 1 18260549975145341682 23175994 123 17530969068504152541 23184049 59 18407761438924197964 23402539 116 17988921201674440396 23557571 272 16153989032949497943 235 [...truncated...] > 399.85 9.63 1.95 1.13 3.3 0.49 -0.07 -2.3 0.95 -1.13 -0.58 0.52 0.18 -0.77 > 881332 > 2189 > 2 5 10 $$$$ 11473 Mrv0541 06191410013D 13 13 0 0 0 0 999 V2000 2.6321 0.0002 0.6078 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9700 0.0000 -0.4405 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6123 -0.0002 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0774 1.2079 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0774 -1.2082 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4566 1.2081 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4568 -1.2079 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1463 0.0002 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4438 2.1595 -0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4436 -2.1598 -0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9937 2.1486 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9942 -2.1483 0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2202 0.0003 0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 M END > 28 > 107.11 > C6H5NO > 11473 > 4 > 1 2 > 13 1 -0.16 10 0.15 11 0.15 12 0.15 13 0.15 2 -0.14 3 0.3 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.15 > 1 > 1 6 3 4 5 6 7 8 rings > 8 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00002CD100000001 > 196372 > 5074 > 10857977 72 18340761649723678448 16714656 1 18410580586574207455 18185500 45 18262238940188883695 20645464 45 17989481927251390730 21040471 1 18266467498806067533 23552423 10 18043253641849145484 29004967 10 18341622537268827963 369184 2 18411973663590760194 5084963 1 18271534108468798688 > 153.79 2.86 1.38 0.67 1.34 0 -0.01 0 -0.4 -0.53 0.03 0.09 0 0 > 319398 > 88 > 2 5 10 $$$$ 114900 Mrv0541 06191410013D 24 26 0 0 0 0 999 V2000 1.2563 3.0606 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3080 2.0755 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1274 -0.7141 0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0845 -1.7427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6766 0.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7487 0.4190 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0295 -0.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1621 -0.9095 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3441 -1.4227 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7045 1.3477 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 1.4256 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3479 -0.4499 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.3131 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0364 0.9117 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6972 -2.8700 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0821 1.0501 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4550 -0.2958 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4836 2.4100 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3901 -0.7650 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7653 -2.3635 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8079 -3.5080 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2852 -3.1158 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2846 -3.1160 -0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8496 1.8224 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 14 1 0 0 0 0 3 17 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 16 2 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 M END > 29 > 285.553 > C13H7Cl3O > 114900 > 4 > 1 > 19 1 -0.18 10 -0.15 11 0.18 12 -0.15 13 -0.15 14 0.18 15 0.14 16 -0.15 17 0.18 18 0.15 19 0.15 2 -0.18 20 0.15 24 0.15 3 -0.18 4 -0.28 7 0.14 8 0.14 9 -0.14 > 0 > 4 1 4 acceptor 5 4 5 6 7 8 rings 6 5 7 9 10 12 14 rings 6 6 8 11 13 16 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001C0D400000001 > 345443 > 20499 > 10062212 137 18408878542759403314 10608611 8 18339358668708031577 10616163 171 18411702109910142030 10967382 1 18266740186184615013 11132069 177 18410570669732195272 11578080 2 17058351816656006083 12032990 46 18412267250850252462 12251169 10 18410295809010310755 12403259 226 18267300018097475921 12500047 106 18410288082348353421 13140716 1 18411703226675070017 13380535 76 18341612564739966543 13675066 3 18131629015341509538 14178342 30 18337935883460409914 14223421 5 18121780788043036651 14790565 3 18122635950460974172 14965852 173 18411136969570222799 15099037 51 18338234864666004349 15196674 1 18410855486341226628 15375462 189 17895469224932287882 15375462 6 17977948208783615519 15442244 35 18410292540519229352 15536298 74 18342457097197209648 16945 1 18410855451759916199 17492 89 18266457800923575954 17804303 29 18410296917011743788 19591789 44 16612529112814647724 200 152 17846491539249041871 20510252 161 18198345254626395763 21267235 1 18410301323500808155 21501 [...truncated...] > 349.59 7.73 2.84 0.62 2.8 0.47 0 0.06 0 -1.55 0 0 0.02 0 > 756938 > 197 > 2 5 10 $$$$ 117666 Mrv0541 06191410013D 25 26 0 0 0 0 999 V2000 -4.9192 1.2979 0.0003 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0217 -2.5287 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8864 1.5082 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2894 -0.5631 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2943 -0.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0290 -1.2888 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2911 0.8318 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 -1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8770 -0.2899 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8776 -0.2911 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 1.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7055 -0.5658 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7070 0.8290 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1132 0.3562 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1138 0.3550 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7316 0.6787 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3755 1.4152 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5231 -2.3483 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3992 -0.5397 -2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4003 -0.5419 2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4880 2.6146 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6428 -1.1155 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5946 0.6080 -2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5958 0.6058 2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7002 2.4629 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 6 2 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 15 2 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 14 16 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 M END > 30 > 216.2078 > C13H9FO2 > 117666 > 6 > 1 2 3 > 25 1 -0.19 10 -0.15 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 0.19 17 0.15 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.45 3 -0.53 4 0.09 5 0.09 6 0.4 7 -0.15 8 -0.15 9 -0.15 > 2 > 4 1 2 acceptor 1 3 donor 6 4 7 8 11 12 13 rings 6 5 9 10 14 15 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0001CBA200000001 > 495905 > 20297 > 11046707 91 10665217159979529412 11132069 177 17312825970259015863 11471102 20 18411418393350074390 11543360 7 15625940993050546056 12119455 92 18259979366716572683 12236239 1 17775002367153226317 12251169 10 15140681388480519871 12633257 1 16370731447732834869 13214271 11 18260551143170451343 13581323 91 14851608760778793411 13583140 156 16009571581991428892 13705890 14 12391514187483832578 14252887 29 11674877767054540544 14897335 6 18342174505354967618 15219456 202 18040719147203790843 15309172 13 18407479963731423859 15342168 16 18334583481118718213 15653759 3 17022904548996525345 15775835 57 18273213101484775909 1813 80 17482841065155662494 18186145 218 18413393124681284390 18219364 16 18334297590888934865 19049666 15 17315344830733127295 19862831 5 17489585658173144433 200 152 18272083933645930183 20112054 13 18261112980178833732 20361792 2 8286200530824557403 204376 136 18409169926004087203 20645476 183 17560792235012621847 20645477 70 18339360769263738982 2087 [...truncated...] > 310.26 8.43 1.67 0.99 0.57 0.47 0 -4.4 0 0.91 0 -0.97 -0.02 0 > 678987 > 1693 > 2 5 10 $$$$ 11843 Mrv0541 06191410013D 17 17 0 0 0 0 999 V2000 -2.3976 -0.7381 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3977 -0.7378 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7713 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 -0.0738 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 -0.0737 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -2.2662 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 1.3211 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 1.3213 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 2.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5057 -2.6482 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0075 -2.6940 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5014 -2.6485 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1455 1.8705 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 1.8778 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 3.1047 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2647 -1.6984 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1231 -0.0900 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 16 1 0 0 0 0 2 5 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 M END > 31 > 124.1372 > C7H8O2 > 11843 > 4 > 1 > 14 1 -0.53 13 0.15 14 0.15 15 0.15 16 0.45 17 0.45 2 -0.53 3 -0.14 4 0.08 5 0.08 6 0.14 7 -0.15 8 -0.15 9 -0.15 > 0 > 3 1 1 donor 1 2 donor 6 3 4 5 7 8 9 rings > 9 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 00002E4300000001 > 229652 > 15223 > 12423570 1 12679461988646104699 16945 1 18410573985151477127 18185500 45 18266739078141074927 193761 8 17762336911960335687 21040471 1 17978228588601928229 23552423 10 17973737869739883558 241688 4 18410855430068912673 2748010 2 18410007740968994733 29004967 10 18190745425796905129 5084963 1 18202565081168962547 > 173.48 2.26 2.26 0.6 0.18 0.03 0 -0.02 0 0.35 0 -0.02 0 0 > 362714 > 994 > 2 5 10 $$$$ 11852 Mrv0541 06191410013D 13 13 0 0 0 0 999 V2000 -2.8235 -1.7578 0.0002 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8223 -1.7596 -0.0001 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 3.2876 0.0004 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8843 1.6068 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.8832 1.6087 -0.0004 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 -2.7939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 -1.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 -0.7291 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 -0.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 0.6651 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2078 0.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 1.3629 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9206 -3.1044 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 M END > 32 > 488.592 > C6HBr5O > 11852 > 4 > 1 > 13 1 -0.11 10 0.11 11 0.11 12 0.11 13 0.45 2 -0.11 3 -0.11 4 -0.11 5 -0.11 6 -0.53 7 0.08 8 0.11 9 0.11 > 0 > 7 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 donor 6 7 8 9 10 11 12 rings > 12 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00002E4C00000001 > 353873 > 35524 > 10967382 1 18338517439217652581 11206711 2 18265616670238102573 12423570 1 17414169210689031268 13140716 1 18410575041713425874 13380535 21 18410865355733084612 16945 1 18122625225720926822 193761 8 18410855460128161799 21501502 16 18410573989446457415 2334 1 18410855494487906660 23402539 116 18126837424802399268 23526114 1 18410856563940044701 23552423 10 18334296461434030598 23559900 14 18198908007792666790 241688 4 18410573955086706402 2748010 2 18411138034616506812 53812653 166 18270961357326642393 > 270.8 4.3 3.69 0.67 0 0.99 0 -0.55 0 0 0 0 0.05 0 > 495465 > 1815 > 2 5 10 $$$$ 11855 Mrv0541 06191410013D 12 12 0 0 0 0 999 V2000 0.0001 2.8669 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7242 1.2826 0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7241 1.2828 -0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6646 -1.9039 0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6643 -1.9042 -0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.1242 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 0.4267 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 0.4267 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 -0.9682 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 -0.9682 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -1.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -2.7539 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 M END > 33 > 250.337 > C6HCl5 > 11855 > 4 > 1 > 12 1 -0.18 10 0.18 11 -0.15 12 0.15 2 -0.18 3 -0.18 4 -0.18 5 -0.18 6 0.18 7 0.18 8 0.18 9 0.18 > 0 > 1 6 6 7 8 9 10 11 rings > 11 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00002E4F00000001 > 252053 > 5074 > 10967382 1 18338517439122492677 11206711 2 18265334100018214781 12524768 44 18341055107638058758 13140716 1 18410573942202031978 13380535 21 18410866455244536996 16945 1 18410575088958254085 193761 8 18410575088958065702 21040471 1 18410573985151613537 21501502 16 18410855464428624711 2334 1 18410574015216443078 23526114 1 18411419526921059094 23552423 10 18333734615297838334 241688 4 18410292480110041234 2748010 2 18411699889363973110 53812653 166 18271242832297974377 66348 1 18411981364335460832 68250623 7 18410578383198313031 > 235.72 3.91 2.97 0.63 0 0.83 0 -0.94 0 0 0 0 0.01 0 > 448402 > 1443 > 2 5 10 $$$$ 119359 Mrv0541 06191410013D 30 30 0 0 1 0 999 V2000 4.0200 2.8805 0.2226 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3341 -2.3320 -0.2598 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7729 -0.7011 0.0693 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3655 -0.4540 -0.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9445 -2.2149 -0.0838 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6255 1.2723 0.2087 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4615 -0.7907 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0043 0.0202 0.1647 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0313 0.6297 1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0767 0.9794 -0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1247 -1.0068 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8319 -0.4442 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6285 0.0518 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7843 -1.4445 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1965 0.8888 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 1.2303 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 -1.1032 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2594 2.3042 -0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5192 0.2342 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8003 -0.1330 2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3270 1.4496 1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0268 1.0234 1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9660 0.5408 -1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2550 -1.7835 -0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4828 -2.4861 -0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4918 1.7032 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2919 2.8914 -1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3833 2.8308 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5740 0.5005 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0661 -1.1330 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 11 1 0 0 0 0 4 30 1 0 0 0 0 5 11 2 0 0 0 0 6 13 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 18 2 0 0 0 0 10 23 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 17 1 0 0 0 0 14 25 1 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 16 19 1 0 0 0 0 17 19 2 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > 34 > 304.126 > C12H11Cl2NO4 > 119359 > 8 > 1 37 36 35 43 39 23 6 41 18 45 44 40 16 34 5 28 27 32 47 38 8 46 12 26 49 15 48 17 13 31 2 22 25 30 10 11 21 9 33 19 42 7 24 4 20 3 29 14 > 26 1 -0.18 10 -0.29 11 0.66 12 0.12 13 0.78 14 -0.15 15 -0.15 16 0.18 17 0.18 18 -0.3 19 -0.15 2 -0.18 23 0.15 24 0.37 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.43 30 0.5 4 -0.65 5 -0.57 6 -0.57 7 -0.55 8 0.48 > 6 > 7 1 18 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 4 5 11 anion 6 12 14 15 16 17 19 rings > 19 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0001D23F00000001 > 475366 > 3558 > 10366900 7 17386009442507326154 10608611 8 18407755932813392140 10680689 15 18114469972110997443 10912923 1 17846505858659515875 11405975 8 18336826385938978312 11471102 20 18411981343667447084 11615757 297 18272092690556654728 12107183 9 17911249312370826290 12403259 226 18409162182689943940 12403259 415 18260545619262636949 12507557 5 18341327804076292784 12507560 40 18409163307781159724 12616971 3 17917988377871841983 12916754 54 18412546513538776763 13081056 2 18408040723325318852 13167823 11 18412824698428607494 13955234 65 18342174514435240424 14341114 176 18409735066543504997 15196674 1 18410292497506434788 15788980 27 18187649063846236306 15961568 22 17459188646107758340 17492 89 18410854369523642350 17834072 33 18342176704098576950 17844677 252 18410862031602457884 18186145 218 18341900662466368906 200 152 18130783434505843258 20281475 54 18272934916484500192 20645477 56 18115589223899251909 20645477 70 18341897368627697910 20681677 76 18335976519385677844 21 [...truncated...] > 366.29 12.06 2.51 0.85 0.12 0.8 0.11 -2.85 -0.55 2.07 -0.24 -0.7 0.24 0.8 > 747118 > 2129 > 2 5 10 $$$$ 119363 Mrv0541 06191410013D 21 23 0 0 0 0 999 V2000 -0.8786 3.2086 -0.0002 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.6861 -3.1878 0.0007 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.1311 2.4328 -0.0031 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.0687 -0.7680 -0.0007 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6766 2.1048 0.0016 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.3762 -1.2725 -0.0012 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1390 -1.8159 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4811 0.3588 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9432 0.2977 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9214 -0.9612 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2688 -1.0550 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4439 1.3850 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9903 1.2377 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2635 -1.3377 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5735 -1.5451 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8015 1.0371 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2014 -0.3012 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3129 0.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5969 -0.5927 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7941 2.3034 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7665 -2.6122 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 14 17 2 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 M END > 35 > 641.568 > C12H2Br6O > 119363 > 4 > 1 > 19 1 -0.11 10 0.14 11 0.14 12 0.11 13 -0.15 14 0.11 15 -0.15 16 0.11 17 0.11 18 0.11 19 0.11 2 -0.11 20 0.15 21 0.15 3 -0.11 4 -0.11 5 -0.11 6 -0.11 7 -0.28 > 0 > 10 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 hydrophobe 1 7 acceptor 5 7 8 9 10 11 rings 6 8 10 12 14 16 17 rings 6 9 11 13 15 18 19 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001D24300000001 > 46656 > 50951 > 10319926 262 18268971147814324978 10411042 1 18122344842125826155 10498660 4 18410013217179170596 10608611 8 18411416198379478808 10616163 171 18411982464053304278 10906281 52 18270698531893963647 10967382 1 18410856589926119719 11405975 8 18409446973396763882 12107183 9 17975970964986689618 12236239 1 17894915084120404850 12390115 104 18200330839735991105 12403259 226 18412538804320881016 13140716 1 18410014333812106218 138480 1 16537076210022542211 13862211 1 18411697712438325487 14787075 74 17754737452819792738 14790565 3 18124884452114407169 15042514 8 18409733958663898035 15196674 1 18410856551102881828 15442244 35 18265331699400599242 15536298 74 18413108381614068060 16945 1 18266459810746087783 17492 89 18409166571819758730 17804303 29 18411983525115266020 19591789 44 18410293571601621707 200 152 18060414698923492511 20510252 161 18342459205968168993 21029758 11 18341325674157739525 21065198 57 18410855452055276386 21267235 1 18410019827028136019 21501502 16 18 [...truncated...] > 420.8 10.15 3.43 0.66 5.39 0.66 0 -0.22 0 -1.91 0 -0.02 0.02 0 > 847992 > 2615 > 2 5 10 $$$$ 11954126 Mrv0541 06191410013D 22 24 0 0 0 0 999 V2000 3.0869 -2.2277 -0.0009 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8554 0.4959 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0932 -1.5434 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6418 1.1749 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3308 0.7055 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0620 0.4009 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9911 -0.5192 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 -0.9877 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2548 1.1472 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1030 1.8817 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 -0.6598 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3518 -1.6945 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4784 0.4639 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5002 1.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1239 0.5222 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5233 -0.9320 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6331 2.8608 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2302 2.2332 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3786 -2.7777 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0909 2.6858 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4805 -1.4489 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3910 0.5546 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 15 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 13 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 M END > 36 > 253.081 > C12H6Cl2O2 > 11954126 > 4 > 1 > 20 1 -0.18 10 -0.15 11 0.18 12 -0.15 13 0.08 14 -0.15 15 0.18 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.45 3 -0.28 4 -0.53 7 0.14 8 0.14 9 -0.15 > 0 > 5 1 3 acceptor 1 4 donor 5 3 5 6 7 8 rings 6 5 7 10 11 14 15 rings 6 6 8 9 12 13 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00B667CE00000001 > 325259 > 25573 > 10062212 137 18339633529377051626 10411042 1 17113819592866066247 10608611 8 18410853308566207609 10616163 171 18340488992299716703 10967382 1 18410575063209347942 10980938 120 18410012148000812890 11132069 177 18410852170204422608 11471102 20 18410852131539070044 116883 192 18055923082629353062 12251169 10 18410292523064930129 13140716 1 18410292484521228515 13380535 76 18410856585409898671 13571099 22 18343303634792217846 14144814 61 18410855473028907579 14325111 11 18410574024064801537 14897335 6 18412260649094920527 15196674 1 18410856555355560166 15219456 202 18411140233761302487 15442244 35 18267868289520476408 15536298 74 18342458119309787726 15775835 57 18335141998618176493 16945 1 18266740379500503750 17804303 29 18411421751714157276 18186145 218 17894908512282430279 19591789 44 15965137722942074248 200 152 17989202681151677645 20645477 70 18342174419107767799 21267235 1 18338525238841462295 21421861 104 17751068120904571586 21501502 16 18411134779253004919 2 [...truncated...] > 321.27 7.84 2.08 0.61 0.43 0.41 0 -0.77 0 -0.65 0 -0.05 0 0 > 708803 > 1762 > 2 5 10 $$$$ 11954129 Mrv0541 06191410013D 23 25 0 0 0 0 999 V2000 -3.9196 2.1908 -0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2602 -1.8637 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4235 -0.7589 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4004 1.6952 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3955 0.3007 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0297 0.2628 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8141 -1.0263 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3773 -1.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3747 1.3110 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0613 1.2197 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1498 -1.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 -1.5533 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7264 0.9409 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1045 -0.4036 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3914 0.7783 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6976 -0.5845 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0802 2.3569 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8257 2.2801 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4226 -2.4738 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9198 -2.6122 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7371 -0.9049 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4932 -1.7290 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0153 2.5883 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 14 1 0 0 0 0 3 22 1 0 0 0 0 4 15 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 M END > 37 > 234.635 > C12H7ClO3 > 11954129 > 4 > 1 > 21 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 0.18 14 0.08 15 0.08 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.28 20 0.15 21 0.15 22 0.45 23 0.45 3 -0.53 4 -0.53 7 0.14 8 0.14 9 -0.15 > 0 > 6 1 2 acceptor 1 3 donor 1 4 donor 5 2 5 6 7 8 rings 6 5 7 9 11 13 14 rings 6 6 8 10 12 15 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 13 > 00B667D100000001 > 330311 > 30647 > 10411042 1 16249128391644030063 10608611 8 18410853248273050700 10967382 1 18410574028164466598 11132069 177 18411132507030663112 11471102 20 18411133658277070734 12390115 104 18270982192260630377 13140716 1 18336545993262137426 13380535 76 18409449223759491402 14144814 61 18409729547447226178 14325111 11 18410573972319433184 14415576 193 18410858746078843316 14897335 6 18411416198236787700 15196674 1 18410856546760220900 15219456 202 18411138013146951511 15442244 35 18194682566698864186 15536298 74 18341895182209483438 15775835 57 18411141320340516600 16945 1 18266458895912752998 18186145 218 18271532991872422716 200 152 18060696178247898543 20510252 161 18343023285408292441 20645477 70 18271524191310594182 21267235 1 18410864252011073958 21501502 16 18410570660862744243 22854114 111 18334296452938827142 23402539 116 18343292665335006868 23402655 69 18343298145760866189 23463225 33 18335981991352984086 23559900 14 18198901410168940342 2748010 2 18410578366044564438 3 [...truncated...] > 313.53 7.74 2.05 0.6 0.32 0.25 0 2.5 0 0.32 0 0.01 0.01 0 > 702929 > 1684 > 2 5 10 $$$$ 11954193 Mrv0541 06191410013D 43 47 0 0 1 0 999 V2000 -1.7355 0.2869 -1.6921 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7328 -1.6496 1.5730 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2262 -2.4425 -1.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8144 -0.2498 1.0657 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7733 3.4019 0.3693 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3481 -1.6012 -0.2859 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2822 -1.0194 -1.2366 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0779 -0.8714 -0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0776 -0.3557 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7293 -2.3860 0.8631 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2731 -1.1797 0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6931 0.6633 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3812 -0.2132 -0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 -0.3852 -1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6415 0.3365 -1.2866 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5472 -0.5010 0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5942 -0.0416 -0.1416 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5105 -0.9731 1.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0372 -0.1312 1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2440 1.9286 -0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6008 1.1440 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6252 1.0047 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2077 2.1671 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2359 2.0971 1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8317 0.9704 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1739 -1.6534 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -2.6780 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2910 -3.3286 0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0265 -0.1317 -2.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9398 -0.1340 -2.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5499 1.4187 -1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0766 -1.0045 -0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 -1.1883 2.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7124 -3.2033 -1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3552 -0.9219 1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9290 2.7079 -1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3552 1.3392 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3009 2.5718 0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1088 1.7068 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9975 2.8834 1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5761 1.7354 -0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1006 0.1756 -1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3897 3.9835 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 6 1 0 0 0 0 3 34 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 23 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 19 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 18 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 18 2 0 0 0 0 17 22 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 23 2 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 38 > 338.3539 > C20H18O5 > 11954193 > 6 > 1 3 2 4 > 34 1 -0.36 10 0.28 11 0.08 12 0.08 13 -0.14 14 -0.15 15 0.14 16 0.08 17 0.42 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.28 23 0.08 24 0.14 25 -0.3 29 0.15 3 -0.68 33 0.15 34 0.4 35 0.15 36 0.15 37 0.15 4 -0.36 41 0.15 42 0.15 43 0.45 5 -0.53 6 0.42 7 0.42 8 -0.14 9 -0.14 > 22 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 5 1 6 7 9 12 rings 5 4 13 15 16 17 rings 6 2 6 7 8 10 11 rings 6 8 11 13 14 16 18 rings 6 9 12 19 20 21 23 rings > 25 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 00B6681100000001 > 82048 > 56319 > 10165383 225 17703801314570562035 10291535 26 17775292659360381056 105312 117 17561083613767101220 11101153 10 17982164831602794660 11315181 36 17895754136120166390 11370993 144 18335420136774654254 11405975 8 18411415077815248046 11578080 2 17916606266086527503 12107183 9 18120645830441012066 12390115 104 18336272262158998833 12403259 118 17022628542040976725 12422481 6 17023455336029760864 12596602 18 15863787314159544168 12633257 1 15358280215843423057 12788726 201 18338782533791191167 12892183 10 17532099306533250865 13140716 1 16879364517461426318 13544653 18 11530778006480067359 13944108 23 17335621912836856473 13965767 371 17536600608153242621 14142880 1 18187081742000969981 14251764 38 18195244640664262064 14341114 328 17386304132935142517 14713325 29 18131354145908825943 14739800 52 18339342137806236536 14848178 5 8502651511002906016 15183329 4 17060343990139398716 15188451 53 8286200518203386568 15209294 21 18259703384754925415 15238133 3 1818822194400176114 [...truncated...] > 485.14 12.69 2.47 1.45 14.97 1.02 -0.03 9.43 1.52 -3.41 0.43 -0.07 -0.23 -0.12 > 1101999 > 2528 > 2 5 10 $$$$ 119704 Mrv0541 06191410013D 34 34 0 0 0 0 999 V2000 0.7625 1.4787 -0.1761 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3034 0.3088 0.0118 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4652 3.1226 0.8678 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9600 -0.8983 -0.3539 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0514 -0.2328 -1.3844 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6956 -2.7840 -0.2443 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5182 1.0920 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9351 2.2795 -0.0915 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0950 1.5258 -0.7130 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2783 -0.2668 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7880 1.6144 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6488 -0.6388 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3716 2.0234 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 -1.1418 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8652 0.7393 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3199 -0.4777 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7716 -1.5508 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 -1.7002 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4664 -1.9043 1.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3700 -2.5890 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1489 2.4803 0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7779 3.2249 -0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0030 2.1374 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8601 1.2758 -1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2828 -0.6838 0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9679 2.6853 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1663 -2.2121 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8553 1.1737 -0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6566 -2.8460 2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 -1.9314 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5640 -1.0942 2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4896 -3.4997 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0589 -2.4464 -0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7106 -1.5225 -0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 13 2 0 0 0 0 4 17 1 0 0 0 0 4 34 1 0 0 0 0 5 16 2 0 0 0 0 6 17 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 14 1 0 0 0 0 10 25 1 0 0 0 0 11 15 2 0 0 0 0 11 26 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 M END > 39 > 278.2574 > C14H14O6 > 119704 > 8 > 1 12 32 38 55 6 40 52 60 46 45 33 23 19 64 9 16 4 44 43 53 15 42 49 31 36 58 25 54 65 51 47 41 37 61 3 27 2 24 11 57 30 7 14 62 18 56 10 20 17 13 63 26 59 48 28 29 5 8 21 39 34 35 22 50 > 27 1 -0.43 10 -0.15 11 -0.15 12 0.09 13 0.63 14 -0.15 15 -0.15 16 0.71 17 0.63 18 -0.12 19 0.14 2 -0.43 20 -0.3 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.57 32 0.15 33 0.15 34 0.5 4 -0.65 5 -0.57 6 -0.57 7 0.09 8 0.28 9 0.28 > 8 > 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 4 6 17 anion 6 7 10 11 12 14 15 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001D39800000001 > 498914 > 30506 > 10062212 137 18342173354324688517 10693767 8 18126829720433768295 11796584 16 18342462499865420996 12107183 9 18268437823923195609 13167823 11 18409167714090382302 13533116 47 18337953497216365805 13955234 65 17983014754186323137 1420 369 18342459244311423604 14251740 57 18343014519454056594 14576447 43 18335707139738180932 14866123 147 18270124496656877641 14931854 50 18187087243648945518 15196674 1 18410575067789275276 15352361 1 18410855439033276358 15537594 2 18263661618457566168 17492 89 18411982421388337998 17857418 61 18410572902983424295 20291156 8 18409166572177831112 20403669 9 18342744013333105662 20645477 70 18339645637216919940 21054139 6 18260838086136480190 21250096 35 18413670218611900984 21279426 13 18335411362488706741 23403322 49 18411702088635245917 235170 7 16008750208161492710 23559900 14 18339071687852506673 23622692 118 18337391544217681052 3004659 81 18260265244224458004 339767 52 18337941287019982178 3421961 26 18270677687848490328 351380 3 1 [...truncated...] > 376.37 13.09 3.22 0.89 1.83 0.29 0.08 -11.14 -2.06 0.42 0.47 0.89 -0.09 -1.29 > 781389 > 2141 > 2 5 10 $$$$ 12101 Mrv0541 06191410013D 19 19 0 0 0 0 999 V2000 -2.4320 1.5277 -0.0896 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8463 -0.0517 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2633 0.3334 0.5489 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1421 0.9303 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5093 -1.3939 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0427 0.6108 -0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4675 0.5699 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8159 -1.7542 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8042 -0.7723 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2965 1.2211 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7673 -0.4596 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1141 1.9785 0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2704 -2.1682 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0684 -0.2727 -1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0744 0.8888 -0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5912 1.4309 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0781 -2.7992 -0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 -1.0662 -0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2882 1.1009 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 5 8 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > 40 > 122.1644 > C8H10O > 12101 > 4 > 1 2 3 4 > 13 1 -0.53 12 0.15 13 0.15 17 0.15 18 0.15 19 0.45 2 -0.14 3 0.14 4 -0.15 5 -0.15 7 0.08 8 -0.15 9 -0.15 > 1 > 3 1 1 donor 1 6 hydrophobe 6 2 4 5 7 8 9 rings > 9 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 00002F4500000001 > 17522 > 15223 > 11206711 2 18339631347760200709 12716758 59 18342740732357736922 14325111 11 18410292506243861024 16714656 1 18339363088176449702 16945 1 18339354296315175819 20645464 45 17845641672853744024 20653085 51 18261128378032339236 21040471 1 18339916035061257546 23235685 24 18411415085882611921 23552423 10 18334009458945485186 2748010 2 18339924805548240127 29004967 10 16056606503463295226 369184 2 18201716310043117882 5084963 1 18058733631628313130 > 179.35 3.55 1.62 0.73 1.99 0.28 0.02 -1.14 0.59 -0.91 0.04 0.28 -0.02 -0.1 > 36647 > 1047 > 2 5 10 $$$$ 12110098 Mrv0541 06191410013D 23 24 0 0 0 0 999 V2000 -1.8439 -2.8532 -0.9572 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.9689 1.8637 -0.5056 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.3184 1.2826 -0.9025 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0800 -1.1734 0.8351 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0859 -0.4991 0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 -0.6191 0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0529 -1.0971 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2457 0.7848 1.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3973 -0.1106 -0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3322 -0.5609 1.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -0.3903 -0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4089 1.4916 0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3940 0.9040 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 0.4563 -1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5419 0.0061 0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 0.5146 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4930 1.2511 1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5862 -0.1583 -1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2308 -0.9553 2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9851 -0.8468 -1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5331 2.4983 1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6991 0.8445 -2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3675 0.0438 1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 13 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 17 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 10 15 2 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 14 16 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 M END > 41 > 406.895 > C12H7Br3O > 12110098 > 6 > 1 7 2 5 6 3 4 > 23 1 -0.11 10 -0.15 11 -0.15 12 -0.15 13 0.11 14 -0.15 15 -0.15 16 0.11 17 0.15 18 0.15 19 0.15 2 -0.11 20 0.15 21 0.15 22 0.15 23 0.15 3 -0.11 4 -0.17 5 0.08 6 0.08 7 0.11 8 -0.15 9 -0.15 > 2 > 6 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 acceptor 6 5 7 8 11 12 13 rings 6 6 9 10 14 15 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00B8C91200000001 > 482492 > 30446 > 10014705 185 18335988648505171052 10366900 7 16917352523883935052 10498660 4 18343865510888134520 11543360 7 18129391569551023300 11640471 11 18187368718102903176 12173636 292 18271799061176054117 12186901 62 18130794498341903239 12236239 1 18187080654630568754 12500047 106 18273210911083311462 12788726 201 18190736638558367315 13675066 3 13046210702757568832 15342168 16 17168156653649414340 15375358 24 17346587582506292537 15669948 3 18341042008062087659 15775835 57 18259704484298377125 15885798 251 7997676624207913349 16752209 62 18270384092854008207 16945 1 18201718474733197299 17357779 13 16484414456291706063 1741750 31 18341894061233640251 18186145 218 17275385391419457195 18534176 82 17846781836004370663 19784866 240 12463572872000712201 19868273 293 18341894086697527771 20112054 13 17022906748215031196 20279233 1 16845567617251032410 20645476 183 18409727366057806383 20645477 56 18343025505784856877 20645477 70 14548735097579997476 20671657 53 12247668379593407 [...truncated...] > 341.23 9.63 2.12 1.27 4.39 1.14 -0.05 -6.29 2.8 -2.52 0.58 0.71 0.04 -0.88 > 690863 > 2077 > 2 5 10 $$$$ 12251 Mrv0541 06191410013D 12 11 0 0 0 0 999 V2000 -1.3357 -0.3878 -0.0091 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 0.8923 -0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2451 -1.2530 0.0029 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3197 0.6057 0.0124 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0334 -0.0496 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6331 0.1924 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4081 1.2382 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4107 1.2045 0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7828 0.7837 0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3711 -0.6140 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7791 0.8183 -0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9053 0.4914 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > 42 > 90.0779 > C3H6O3 > 12251 > 4 > 1 5 6 7 3 2 4 > 7 1 -0.56 12 0.5 2 -0.65 3 -0.57 4 0.34 5 0.66 6 0.28 > 2 > 4 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 2 3 5 anion > 6 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00002FDB00000001 > 65767 > 2036 > 139733 1 9222932782017527555 14390081 3 18201435913013872089 20096714 4 18341895246291166408 21040471 1 18338797947895079042 29004967 10 18186807984516215041 5460574 1 9223236247553893313 > 105.87 3.15 0.99 0.56 1.58 0.12 0 -0.25 -0.01 -0.45 0 0.04 -0.01 0 > 189007 > 692 > 2 5 10 $$$$ 12271304 Mrv0541 06191410013D 37 42 0 0 0 0 999 V2000 3.0798 0.4381 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1374 -1.4077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3691 1.0639 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9823 -0.4049 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7526 0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4225 -0.2619 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2063 2.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 2.1556 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9107 -1.4937 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0225 1.0039 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1765 -0.9183 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0382 3.1824 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 3.4586 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8206 -2.8991 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4737 -1.3194 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0986 -0.0666 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 -1.6417 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4671 4.4512 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0813 4.5890 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0013 -3.6544 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2519 -3.0341 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2560 -2.4721 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4901 -0.0045 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6476 -2.4014 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2679 -1.1611 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1210 3.0888 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8211 3.6155 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8584 -3.4021 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3348 -1.1523 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1009 5.3330 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3633 5.5804 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9407 -4.7397 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1515 -3.6443 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7799 -3.4506 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9893 0.9625 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2404 -3.3109 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3512 -1.0902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 6 2 0 0 0 0 2 15 1 0 0 0 0 3 10 2 0 0 0 0 3 16 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 12 26 1 0 0 0 0 13 19 1 0 0 0 0 13 27 1 0 0 0 0 14 20 1 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 22 2 0 0 0 0 16 23 2 0 0 0 0 17 21 1 0 0 0 0 17 29 1 0 0 0 0 18 19 2 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 21 2 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 24 1 0 0 0 0 22 34 1 0 0 0 0 23 25 1 0 0 0 0 23 35 1 0 0 0 0 24 25 2 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 M END > 43 > 320.3435 > C22H12N2O > 12271304 > 6 > 1 > 33 1 -0.28 10 0.31 11 0.14 12 -0.15 13 -0.15 14 -0.15 15 0.31 16 0.31 17 -0.15 18 -0.15 19 -0.15 2 -0.62 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 5 0.14 6 0.31 > 0 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 5 1 4 5 9 11 rings 6 15 16 22 23 24 25 rings 6 2 3 6 10 15 16 rings 6 4 5 6 7 8 10 rings 6 7 8 12 13 18 19 rings 6 9 11 14 17 20 21 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00BB3EC800000001 > 754062 > 45969 > 10050765 1 17906171747233901174 10319926 262 17691097377209776034 10411042 1 18410856516701419654 10622 236 17700952583044108535 10693767 8 18058179491074881438 10967382 1 18266740375173745028 1100329 8 18267026046893400817 11045515 52 18188210892575985749 11056379 131 17907589029973354390 11578080 2 17127852852595819112 12107183 9 18270132223540010969 12403259 226 18334852827529576621 12553582 1 18410849928300319150 12788726 201 18045221540103932082 13004483 165 18266730290580445867 13140716 1 18125157130628122440 13642711 20 15094511370480263710 13690498 29 17983029851439610446 13785724 45 18198361588741112623 138480 1 18410575114786034660 13955234 65 18124036981914227753 14790565 3 17977109290166094292 14844126 61 17830733153942803234 14866123 147 17546725950503467747 15042514 8 18050569538701225914 15230672 131 16608302586214374782 15352361 1 18410573946613439623 15664445 248 18199207198928627462 15705408 1 18266459991103073628 15927050 60 17547574138389336500 160 [...truncated...] > 498.66 8.23 5.88 0.61 6.34 5.62 0 -9.34 0 -4 0 0 0 0 > 1178673 > 2504 > 2 5 10 $$$$ 12309466 Mrv0541 06191410013D 25 27 0 0 1 0 999 V2000 -1.5692 2.7572 -0.6340 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5693 -2.7571 -0.6344 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6366 0.0000 -0.6522 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6867 0.0002 -2.7700 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4484 1.7128 2.5067 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4483 -1.7132 2.5065 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5817 0.0000 0.3816 S 0 0 1 0 0 0 0 0 0 0 0 0 2.7818 1.2207 -0.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 -1.2207 -0.3021 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9682 -0.0001 -0.1907 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4200 0.7920 -0.6290 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4199 -0.7918 -0.6291 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0676 1.1224 -0.2475 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0676 -1.1223 -0.2476 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8628 0.0000 -0.9860 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2818 0.6692 1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2818 -0.6693 1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4833 1.4813 0.2311 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4832 -1.4813 0.2311 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6112 1.1063 -1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6112 -1.1061 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 2.5667 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4230 1.2101 1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4230 -1.2100 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3428 -2.5666 0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 16 17 2 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 M END > 44 > 406.925 > C9H6Cl6O3S > 12309466 > 6 > 1 4 2 3 > 15 1 -0.29 10 -0.5 13 0.43 14 0.43 15 0.58 18 0.28 19 0.28 2 -0.29 3 -0.29 4 -0.29 5 -0.14 6 -0.14 7 0.6 8 -0.33 9 -0.33 > 1 > 3 1 10 acceptor 7 11 12 13 14 15 16 17 rings 7 7 8 9 11 12 18 19 rings > 19 > 2 > 2 > 0 > 0 > 0 > 1 > 1 > 00BBD3DA00000001 > 80658 > 15231 > 10863032 1 18128529573450779903 10948715 1 17901945245066600205 11315181 36 18342454860046723832 11578080 2 16770942702607688001 12423570 1 14604186376677164997 13024252 1 15140679180941137327 13027679 85 17986388012930953481 13140716 1 18266178520526635730 14142880 1 17988365853766134689 14817 1 11120499709272888377 16945 1 18194654090875573319 19010151 120 17203333376707563937 200 152 18059848497795872942 20525323 117 17917993858529686098 20600515 1 15194715869726323389 2306618 200 18342455950182420480 23236772 104 18060419084058773611 23402539 116 18271513261040481333 23419403 2 16812077829072817123 23559900 14 18199738302106146048 2748010 2 17977091685020463508 5845 1 10425074380161664427 > 388.47 5.1 2.43 2.13 7.16 0 -0.71 0 0.83 -1.11 -0.29 -1.91 0 0 > 776078 > 2368 > 2 5 10 $$$$ 12310947 Mrv0541 06191410013D 26 29 0 0 1 0 999 V2000 1.1715 -2.7655 0.6636 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1715 2.7660 0.6619 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2648 0.0002 0.7217 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2879 0.0009 2.8075 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1987 -1.7144 -2.4615 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1987 1.7128 -2.4626 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7823 -0.7939 0.6749 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7823 0.7943 0.6744 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6914 -1.1274 0.2676 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6914 1.1276 0.2669 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0072 -1.1251 -0.2190 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0071 1.1250 -0.2198 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4829 0.0003 1.0229 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0677 -0.0005 -1.2581 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9657 -0.6708 -1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9658 0.6700 -1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2219 -0.6724 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2218 0.6729 0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9710 -1.1669 1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9710 1.1679 1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0708 -2.1395 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0707 2.1391 -0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2746 -0.0007 -1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0062 -0.0006 -1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9181 -1.3140 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9181 1.3147 1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 13 1 0 0 0 0 4 13 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 M END > 45 > 364.91 > C12H8Cl6 > 12310947 > 6 > 1 > 15 1 -0.29 10 0.43 11 0.14 12 0.14 13 0.58 17 -0.29 18 -0.29 2 -0.29 25 0.15 26 0.15 3 -0.29 4 -0.29 5 -0.14 6 -0.14 9 0.43 > 4 > 2 7 7 8 11 12 14 17 18 rings 7 7 8 9 10 13 15 16 rings > 18 > 6 > 0 > 0 > 0 > 0 > 1 > 1 > 00BBD9A300000001 > 1069417 > 10171 > 10863032 1 18119240671327585658 10948715 1 15697989782015003779 11578080 2 17757272579178956572 12326174 3 17988641856954223986 12423570 1 12843814384200495910 12524768 44 17773873104229040103 13132413 78 17967808310857997356 144361 1 18122095149568515213 14817 1 17184199876881441388 15881359 60 17327114080616860410 16945 1 18266432408854551195 20511035 2 18120657091512497544 23419403 2 16161802187971770012 23559900 14 16189190765444678534 2748010 2 18055633906707858017 430814 3 17608101071532982069 5084963 1 17458901651691005921 5845 1 16083862331321276044 7364860 26 18408887330119780379 81228 2 16048464314679948822 > 381.65 3.8 2.31 2.27 2.5 0 -0.58 0 0.77 -1.07 -0.23 -1.43 0 0 > 809019 > 2128 > 2 5 10 $$$$ 123504 Mrv0541 06191410013D 25 26 0 0 0 0 999 V2000 -5.2515 1.4039 0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0730 -2.5397 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8892 1.5548 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3168 -0.5588 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2663 -0.6222 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0654 -1.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3021 0.8360 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5321 -1.2434 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8526 -0.3238 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8526 -0.3242 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5027 1.5463 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7326 -0.5332 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7179 0.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0957 0.3090 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0957 0.3083 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7173 0.6251 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 1.4087 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 -2.3295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3720 -0.5685 -2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3722 -0.5692 2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 2.6327 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6763 -1.0718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5682 0.5495 -2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5685 0.5483 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6918 2.5072 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 6 2 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 15 2 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 14 16 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 M END > 46 > 232.662 > C13H9ClO2 > 123504 > 6 > 1 2 3 > 25 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 0.18 17 0.15 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.45 3 -0.53 4 0.09 5 0.09 6 0.4 7 -0.15 8 -0.15 9 -0.15 > 2 > 4 1 2 acceptor 1 3 donor 6 4 7 8 11 12 13 rings 6 5 9 10 14 15 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0001E27000000001 > 502895 > 20297 > 11132069 177 17240768376279097207 11471102 20 18411419488508719086 11543360 7 15625940997356056344 12119455 92 18259980466270404971 12236239 1 17775001263336068775 12251169 10 15430038764113992583 12633257 1 16370731452043619909 13214271 11 18260551138938774575 13581323 91 14851608756547129611 13583140 156 15936951033620690372 14252887 29 11674877762675190224 15219456 202 18040719147230177595 15309172 13 18335421274482123186 15342168 16 18334583481129261229 15653759 3 17022904553286211393 15775835 57 18273214201022777437 1813 80 17483122540079625654 18186145 218 18413674599673819294 19049666 15 17315344835012283319 19862831 5 17489867133239525881 200 152 18272365400048484991 20112054 13 18261112980136648717 20361792 2 8286200526519053595 204376 136 18409732871794436003 20645476 183 17632286870596877631 20645477 70 18339642244171864878 20871999 31 16701726246757806109 21499 59 18341892991465192487 21524375 3 18413388760799488615 22854114 59 18186804669033447509 2292639 [...truncated...] > 319.4 9.13 1.72 0.98 1.26 0.35 0 -5.27 0 -0.99 0 0.93 0.03 0 > 686975 > 1776 > 2 5 10 $$$$ 12358480 Mrv0541 06191410013D 27 31 0 0 1 0 999 V2000 -1.4562 -0.4263 2.7709 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4576 -0.4286 -2.7702 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4595 0.2328 0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3100 -2.3954 0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6441 2.5691 1.7010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6455 2.5678 -1.7030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4895 0.7398 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3637 -1.0916 0.7901 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3634 -1.0920 -0.7896 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8488 -0.8030 1.1335 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8483 -0.8031 -1.1337 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2717 0.6001 0.7449 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2714 0.6001 -0.7452 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5055 -1.6494 -0.0002 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8753 -0.2056 1.1331 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8760 -0.2064 -1.1327 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8803 -0.6506 0.0005 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6787 1.2215 0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6791 1.2210 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 -2.1179 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1664 -2.1185 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1444 -1.0930 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1436 -1.0933 -2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9506 1.4227 1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 1.4227 -1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -1.6053 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1990 -2.7018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 18 19 2 0 0 0 0 M END > 47 > 380.909 > C12H8Cl6O > 12358480 > 6 > 1 > 16 1 -0.29 10 0.09 11 0.09 12 -0.05 13 -0.05 15 0.43 16 0.43 17 0.58 2 -0.29 24 0.1 25 0.1 3 -0.29 4 -0.29 5 -0.14 6 -0.14 7 -0.3 > 6 > 3 1 7 acceptor 7 8 9 15 16 17 18 19 rings 8 7 8 9 10 11 12 13 14 rings > 19 > 8 > 0 > 0 > 0 > 0 > 1 > 1 > 00BC935000000001 > 1172959 > 15242 > 10863032 1 18413107281522386483 10948715 1 18410574002347365453 12423570 1 15391942997041076917 13024252 1 16805602572741264110 14142880 1 18411139130282463200 144361 1 18342465806910831488 14787075 74 16982366873856762698 14817 1 10909682566451094624 15881359 60 18198041617486731197 16945 1 17985856768210034674 22344851 341 16155647074877348423 23419403 2 17690251113051503535 2748010 2 17750537198163722650 296302 2 17168431570258529934 5845 1 7844923449003039521 81228 2 17822581507799420661 > 396.36 3.88 2.29 2.26 1.29 0.9 0 -0.77 0 -0.66 0 -1.11 0.34 0 > 848092 > 2249 > 2 5 10 $$$$ 124052 Mrv0541 06191410013D 44 47 0 0 1 0 999 V2000 -0.3905 1.3181 0.3976 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6431 -0.8823 -0.1452 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5966 0.9827 -2.2293 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2797 -0.1255 0.5852 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 0.1918 -0.2428 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0199 -1.1867 -0.1646 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4794 -1.0537 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9818 1.1172 0.7528 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1050 0.1712 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5100 0.2734 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1815 0.1134 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3683 0.3487 0.0479 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2764 -0.8662 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2669 -2.1831 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1954 1.5309 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6564 -2.0899 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5288 1.5600 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0641 0.5127 -1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3438 0.0934 1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1537 0.6003 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6778 -0.3660 1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4410 0.4327 -0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0548 -0.4463 1.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9363 -0.0469 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4681 0.5878 -1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3143 -1.7296 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 -1.7912 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0282 0.7432 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4578 2.1047 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8003 -3.1426 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6306 2.4258 0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2520 -2.9769 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0388 2.5000 0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8014 -0.1321 2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9968 0.9535 1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9746 -0.7792 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7969 1.4840 -1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4740 0.7411 -2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7822 -0.2629 -1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0117 -0.6783 1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1292 0.7437 -1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4347 -0.8196 2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 1.2098 -2.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7386 0.1910 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 18 1 0 0 0 0 3 43 1 0 0 0 0 4 24 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 18 2 0 0 0 0 11 21 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 14 30 1 0 0 0 0 15 17 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 22 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 M END > 48 > 324.3704 > C20H20O4 > 124052 > 6 > 1 5 6 8 7 4 3 2 > 31 1 -0.36 10 0.03 11 -0.14 12 0.42 13 0.08 14 -0.15 15 -0.18 16 -0.15 17 -0.29 18 0.08 2 -0.36 21 -0.15 22 -0.15 23 -0.15 24 0.08 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.45 44 0.45 5 0.14 6 0.14 7 -0.14 8 0.28 9 0.08 > 22 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 3 12 19 20 hydrophobe 6 1 5 6 7 8 9 rings 6 11 18 21 22 23 24 rings 6 2 10 12 13 15 17 rings 6 7 9 10 13 14 16 rings > 24 > 1 > 0 > 0 > 0 > 0 > 1 > 9 > 0001E49400000001 > 794559 > 45729 > 10411042 1 17909824676784921623 10670039 82 18266475229958619756 11045977 3 17774713260198966336 11089746 13 17988916790679606858 11315181 36 18410856581130723441 11578080 2 12462197344700242033 11646440 116 17846788416189505665 12107183 9 17320687276217913648 12236239 1 18113336435979090846 12390115 104 17845106073637581937 12516196 113 16487254374181934320 12596602 18 16950568791908282401 12616971 3 17676767660437402998 12838862 33 18270665495106223865 13533116 47 17632016334844386350 14251764 18 18260267477243662902 14386348 63 17346323708685375510 15131766 46 16735251549688537012 15142383 8 17385994049450090780 15183329 4 18411419509635506605 15788980 27 17530682108547898740 1601671 61 18341895181755770245 19489759 90 18060699489899727449 20511986 3 18260818345923501188 20645477 70 15482681139332751132 21033648 144 17313946471370927446 21033648 29 17060042783887992338 21033650 10 18122653603113735788 21267235 1 18270964652537015095 21279426 13 17915185615384955612 [...truncated...] > 470.43 16.47 1.58 1.19 5.6 0.54 0.27 -2.7 -1.02 -1.6 0.09 0.89 -0.21 -0.71 > 1041494 > 252 > 2 5 10 $$$$ 12433 Mrv0541 06191410013D 8 7 0 0 0 0 999 V2000 -1.7677 1.3326 -0.2961 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.1708 -1.7389 0.5217 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7497 -0.5070 -0.6560 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0149 0.9450 0.9200 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5972 -0.1989 -0.4963 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7710 0.1672 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5791 -0.4543 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 -0.2811 -0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > 49 > 217.844 > C2H2Br2O2 > 12433 > 4 > 1 3 2 > 7 1 -0.23 2 -0.23 3 -0.65 4 -0.57 5 0.52 6 0.66 8 0.5 > 1 > 6 1 1 hydrophobe 1 2 hydrophobe 1 3 acceptor 1 4 acceptor 3 1 2 5 hydrophobe 3 3 4 6 anion > 6 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000309100000001 > 70579 > 31815 > 139733 1 10950124811934385147 16714656 1 18114759147963985509 20096714 4 18128521683511753381 21040471 1 18261948531870049509 24536 1 18263350546439290677 29004967 10 17775298170061929542 5943 1 8133078521308371743 > 123.62 2.17 1.82 0.89 0.1 0.83 -0.07 -0.58 0.2 -1.03 -0.29 0.14 -0.05 0.31 > 201597 > 881 > 2 5 10 $$$$ 12580 Mrv0541 06191410013D 22 22 0 0 0 0 999 V2000 3.6035 0.0089 0.4005 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9381 -0.0108 -0.6589 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7765 -0.0107 0.6271 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4736 -0.0056 -0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 1.2047 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2150 -1.2113 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2681 0.0186 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5781 1.2092 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -1.2066 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 0.0036 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1993 0.8616 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 -0.8858 -1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5454 -0.9012 1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5175 0.8590 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3175 2.1508 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3049 -2.1609 -0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5390 0.9178 -0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5693 -0.8565 -0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8387 0.0167 1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0973 2.1588 0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 -2.1490 0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9098 0.9304 0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 6 9 2 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 10 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 M END > 50 > 136.191 > C9H12O > 12580 > 4 > 1 2 3 4 > 13 1 -0.53 10 0.08 15 0.15 16 0.15 2 0.14 20 0.15 21 0.15 22 0.45 4 -0.14 5 -0.15 6 -0.15 8 -0.15 9 -0.15 > 2 > 3 1 1 donor 1 7 hydrophobe 6 4 5 6 8 9 10 rings > 10 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0000312400000001 > 172475 > 15223 > 10219947 1 18409731759276223261 10857977 72 18040149626050496929 11062470 55 13479134601031383503 12032990 46 18336549305114750830 14325111 11 18339924921707308493 15775835 57 17632578257988757425 16945 1 18410564094137154758 17844478 74 17968094205313649749 20201158 50 18114184125000069451 20645477 70 18266448820515972263 20871998 22 17983301430420968550 21040471 1 18195241346249441188 23235685 24 18412821404314778818 23380061 451 17385718063082855843 23402655 69 18268412561405381213 2748010 2 18051118208241796718 29004967 10 18260829276129888176 > 199.93 5.68 1.21 0.74 4.03 0 -0.02 -0.03 1.34 -0.57 -0.06 0.2 0 0 > 404234 > 1179 > 2 5 10 $$$$ 12968 Mrv0541 06191410013D 31 30 0 0 0 0 999 V2000 2.0152 0.1904 -0.3160 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6627 -1.7949 0.7076 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 0.0133 0.0723 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7382 1.3527 -0.5124 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9303 -0.5576 0.4888 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6078 2.4522 0.5347 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6014 -1.3533 -0.6243 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5621 -0.6708 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7152 3.8485 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9441 -1.9347 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2933 -1.0308 0.0541 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6587 -0.5151 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7088 1.4437 -1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0023 1.4858 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5854 0.2424 0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7416 -1.2264 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3887 2.3340 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3479 2.3657 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7515 -0.7140 -1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9418 -2.1689 -0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6809 3.9883 -0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6225 4.6051 0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0776 4.0207 -0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6411 -1.1406 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3889 -2.4978 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8269 -2.6130 0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2920 -1.2460 1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0770 -1.9600 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7046 -0.3140 -1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9220 0.4023 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4247 -1.2635 -0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 M END > 51 > 189.318 > C9H19NOS > 12968 > 8 > 1 50 60 53 30 61 12 21 23 43 49 56 27 58 51 36 19 29 39 44 26 4 46 62 9 25 7 55 48 45 14 11 57 40 17 41 33 37 8 38 15 31 54 24 2 13 59 47 32 52 5 42 35 3 18 10 20 6 22 28 16 34 > 7 1 -0.37 11 0.23 2 -0.57 3 -0.66 4 0.3 5 0.3 8 0.77 > 7 > 3 1 10 hydrophobe 1 12 hydrophobe 1 9 hydrophobe > 12 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000032A800000001 > 88932 > 15223 > 108231 29 18262240052670076011 20671657 53 18269838773624837735 20711985 327 18270406108592201207 21029758 11 18337389456135386517 21061003 4 18262243338773705539 21296965 67 18340485663847047159 21339142 126 18339085878160143539 21339142 36 18410002243568923277 21426921 1 18339926996408608140 21524375 3 17541103060771052680 23380061 127 18339640036858978174 23402539 116 18411134736488136854 23557571 272 18272658917791623550 2748010 2 18268406075271462625 3250762 1 17768261110786860415 58734987 36 18339076124511148735 58734987 43 18266176308718847819 68521 5 18410573955340102197 7364860 26 17908703174427600253 81228 2 18339657628543979793 > 239.95 6.25 3.41 0.77 4.47 4.78 -0.01 -5.51 -1.01 -2.39 0.11 -0.07 -0.03 -0.28 > 423457 > 1583 > 2 5 10 $$$$ 130490 Mrv0541 06191410013D 33 35 0 0 0 0 999 V2000 -2.9539 3.6125 -0.0014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6554 2.9311 0.0018 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2575 -1.8078 0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1331 -1.3214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8572 -1.5876 0.0001 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0966 -0.3066 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 -0.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0262 0.9376 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7719 -1.7041 -1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7740 -1.7036 1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9854 -2.8880 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3989 0.5527 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7729 0.9166 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4068 -0.8387 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 2.1567 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0777 2.1280 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 1.2285 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5652 -1.6141 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8150 0.4754 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7790 -0.9208 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3110 -2.6583 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5235 -0.9078 -1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1779 -1.6382 -2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5258 -0.9074 1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3130 -2.6579 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1815 -1.6370 2.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6241 -3.7807 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3592 -2.9598 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3599 -2.9586 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8608 0.9376 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1552 3.1083 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5159 -2.6973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7744 0.9903 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 20 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 13 2 0 0 0 0 7 8 2 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 M END > 52 > 327.633 > C16H13Cl3O > 130490 > 6 > 1 > 19 1 -0.18 13 -0.15 14 0.14 15 -0.15 16 0.18 17 0.18 18 -0.15 19 -0.15 2 -0.18 20 0.18 3 -0.18 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.28 5 0.14 6 -0.14 7 0.14 > 1 > 5 1 4 acceptor 4 5 9 10 11 hydrophobe 5 4 7 8 12 14 rings 6 12 14 17 18 19 20 rings 6 6 7 8 13 15 16 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001FDBA00000001 > 532369 > 25573 > 10062212 137 18262796259825392922 10319926 262 18196910238177676194 10411042 1 18338517564130900487 10608611 8 18411697686309741120 10616163 171 18339361868501176966 10967382 1 17905890279754303012 1100329 8 17614559242163345715 11578080 2 17531786027160631788 12403259 226 18412259566863778560 12500047 106 18266454296066283900 12553582 1 18194688287547823071 13004483 165 18341039830993612639 13140716 1 18411424985777149689 13583140 156 17096092359747938745 138480 1 16177069688950372485 13911987 19 17614279296063175924 14178342 30 18264753412134658672 14223421 5 18410574036844305888 14787075 74 17392481395312890763 14790565 3 18196378009619647553 14965852 173 18410856529775582512 15042514 8 18336835191065027177 15196674 1 18410575063916255660 15375462 6 18267021841787569404 15442244 35 18410292493496005224 16752209 62 18338504266637546755 16945 1 18266741461768867876 17492 89 18409449215243676242 17804303 29 18411423882318317694 18186145 218 17458619046932356370 200 15 [...truncated...] > 411.33 8.2 3.73 0.78 5.8 2.12 0 -3.35 0 -2.31 0 -0.59 -0.27 0 > 882718 > 2346 > 2 5 10 $$$$ 130780 Mrv0541 06191410013D 51 54 0 0 0 0 999 V2000 1.8141 0.7363 1.3096 S 0 0 2 0 0 0 0 0 0 0 0 0 2.3161 -0.6067 0.5209 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3201 1.6981 0.3362 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8479 1.1004 2.2682 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2638 5.0284 -1.9523 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8467 -4.3858 -2.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9189 -0.0485 0.1091 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7723 -0.1273 1.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2743 1.2935 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7212 -1.2363 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4198 0.2102 2.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8736 -0.5394 2.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7236 1.7245 -1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0728 -2.4300 -0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1578 2.1178 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0371 -1.0316 -0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5205 0.1303 3.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7730 -0.6192 3.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 -0.2843 4.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0564 2.9794 -2.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7967 -3.5024 -1.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4906 3.3727 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7611 -2.1039 -1.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9398 3.8035 -1.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1408 -3.3393 -1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4004 -0.6316 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4134 0.1848 -1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4683 -1.4730 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5143 0.1595 -2.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5692 -1.4982 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5923 -0.6819 -2.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0679 -0.2676 -0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8265 -0.7859 1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0403 1.0919 -2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0284 -2.5658 -0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6191 1.8157 1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5525 -0.0900 -0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4370 0.3812 4.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6281 -0.9370 4.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4982 -0.3459 5.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6217 3.3026 -3.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3020 -4.4599 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1817 4.0093 0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8088 -1.9719 -1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5765 0.8299 -1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4536 -2.1095 0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7924 5.1619 -2.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2618 -5.1605 -2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5301 0.7912 -3.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4083 -2.1536 -0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4490 -0.7026 -2.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 11 1 0 0 0 0 2 26 1 0 0 0 0 5 24 1 0 0 0 0 5 47 1 0 0 0 0 6 25 1 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 12 33 1 0 0 0 0 13 20 1 0 0 0 0 13 34 1 0 0 0 0 14 21 1 0 0 0 0 14 35 1 0 0 0 0 15 22 2 0 0 0 0 15 36 1 0 0 0 0 16 23 2 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 24 2 0 0 0 0 20 41 1 0 0 0 0 21 25 2 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 45 1 0 0 0 0 28 30 2 0 0 0 0 28 46 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 53 > 432.488 > C25H20O5S > 130780 > 8 > 1 14 23 6 22 17 8 16 7 21 4 5 13 11 18 12 2 3 9 10 15 20 19 > 50 1 1.49 10 -0.14 11 -0.01 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.27 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.08 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.45 48 0.45 49 0.15 5 -0.53 50 0.15 51 0.15 6 -0.53 7 0.43 8 -0.14 9 -0.14 > 6 > 8 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 10 14 16 21 23 25 rings 6 26 27 28 29 30 31 rings 6 8 11 12 17 18 19 rings 6 9 13 15 20 22 24 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0001FEDC00000001 > 997578 > 40614 > 10165383 225 18056203466837890337 10721379 63 17405157704094114039 10764073 3 16845029965256280619 107951 10 17244725363618237240 11443803 9 17972582304293759749 11445158 3 16830717450193153798 11578080 2 18272651255839701176 12058002 1 17618780701199050771 12082328 90 17315391114546162246 12160290 23 18041545954278892637 12788726 201 18040990722481344397 13636023 51 17772736398063233373 14114206 34 17603577552100467933 14468879 13 17900563193315323670 14910302 57 18272642468035192188 14955137 171 18262806301986386551 15664445 248 17832123288605726221 15878777 1 12585832810037699971 1813 80 18121486114959334303 19319366 153 17098335290317209088 20600515 1 17904736106146420095 20775530 9 17916585500104715830 21285901 2 17841962736864465295 21756936 100 17314522435207403136 21987440 362 16824142272297065008 23419403 2 17273954978304882833 25222932 49 15333769060786800655 27425 322 17170690877775652852 3552219 110 17699875074237525574 469060 322 18120122638551813682 4849 [...truncated...] > 612.47 8.08 4.7 3.94 15.11 1.93 5.18 -4.39 -6.18 -7.72 -5.37 -1.24 -0.29 -0.26 > 1343706 > 3299 > 2 5 10 $$$$ 13089 Mrv0541 06191410013D 28 29 0 0 1 0 999 V2000 0.3068 -2.5401 -1.7488 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6106 -3.2946 0.8827 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2087 -2.8493 0.4401 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 1.3795 2.5370 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1264 1.5069 -0.5581 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 -0.7284 0.4398 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0075 -0.1721 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4837 0.2650 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5695 -2.2367 -0.0013 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2941 0.4577 -1.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9948 -0.2824 1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8744 1.2146 0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0321 0.1220 -1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5675 0.9775 -1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2683 0.2372 0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8932 2.0921 0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 0.9994 -1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5546 0.8673 -0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4814 1.9844 -0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4422 -0.8297 1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5600 0.5506 -1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 -0.7591 2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 -0.5827 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7779 1.4627 -2.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0270 0.1459 1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2398 2.8657 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5039 0.9223 -2.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2732 2.6689 -0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 9 1 0 0 0 0 3 9 1 0 0 0 0 4 12 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 11 15 2 0 0 0 0 11 22 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 16 19 1 0 0 0 0 16 26 1 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 19 28 1 0 0 0 0 M END > 54 > 354.486 > C14H9Cl5 > 13089 > 6 > 1 2 4 3 > 27 1 -0.29 10 -0.15 11 -0.15 12 0.18 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.18 19 -0.15 2 -0.29 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.29 4 -0.18 5 -0.18 6 0.29 7 -0.14 8 -0.14 9 0.87 > 3 > 2 6 7 10 11 14 15 18 rings 6 8 12 13 16 17 19 rings > 19 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000332100000001 > 625863 > 10149 > 10165383 225 18193021363242560201 10498660 4 18410009970521608781 11101153 10 17477226937911107374 12532896 13 18267300009671019774 12716301 132 18052810640152355970 12730499 353 18337119994963002721 12788726 201 17690265436567170671 13132413 78 17764865793315712024 13134695 92 18123171416954825142 13294875 104 18129929161748484392 13681431 1 17908988707779569446 14955137 171 18058442102297413878 15309172 13 18335425711436508553 15490181 7 18198902702600532250 16945 1 18336268938244896722 17134986 127 18410574028317674964 1813 80 17626672591947369678 18186145 218 18130239232179965276 20559304 39 17773304639579743921 20600515 1 17041467324709356751 20645477 70 18270116804158979695 21524375 3 18341047505614769950 21756936 100 16155978251664508844 22149856 69 17824002069599052185 2255824 54 18265892445930523463 23419403 2 16740077096228221042 23526113 38 17844544381745139288 23559900 14 17749956531839295143 238 59 18272934912279313991 25 1 18059309724250381248 2748010 2 [...truncated...] > 400.36 6.42 3.24 1.78 6.73 3.1 0.36 -5.28 -1.44 -1.99 0.26 -0.56 -0.3 0.46 > 808014 > 226 > 2 5 10 $$$$ 13254 Mrv0541 06191410013D 24 25 0 0 0 0 999 V2000 0.4445 -1.3953 0.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4765 1.0870 0.0973 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 -0.7821 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5699 -0.5920 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8049 -1.2676 -0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9820 0.3315 0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5933 0.4556 -0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6425 -0.8582 0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0503 -0.6394 -0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2273 0.9597 0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2615 0.4742 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7274 1.2643 -1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7766 -0.0495 0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8190 1.0118 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6461 -2.1345 -1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2023 0.7174 1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7663 0.6583 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6108 -1.6839 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8518 -1.0222 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3808 1.8234 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7628 2.0873 -1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6268 -0.2462 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7027 1.6407 -0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4444 1.8382 0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 11 1 0 0 0 0 2 24 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 10 2 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 8 13 2 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > 55 > 186.2066 > C12H10O2 > 13254 > 6 > 1 2 3 > 24 1 -0.17 10 -0.15 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.45 3 0.08 4 0.08 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > 2 > 4 1 1 acceptor 1 2 donor 6 3 5 6 9 10 11 rings 6 4 7 8 12 13 14 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 000033C600000001 > 472357 > 20297 > 12162725 195 18408602582399056582 124424 183 15864339255789343926 14144814 61 18260829319316937966 14897335 6 18342457023697514407 15239191 94 9223234043919341308 15375358 24 16272203089606887289 15669948 3 18059567039957171287 15775835 57 18410014346676051764 16945 1 17703795833638150883 18186145 218 18040995133217708334 19049666 15 15431135995072105190 19107657 47 17530675515815368852 20201158 50 15769776857516797894 20279233 1 15841551877166607830 20645464 45 15647050486489965611 20645476 183 18342175596234677607 20871999 31 17060047199198372359 22169311 14 16298392365653712680 22485316 2 9943808876128376058 23402539 116 17632567262877819356 23557571 272 17060052717688249055 23559900 14 17489590056831598318 474 4 18040999591615281636 537710 114 18272371962484382265 7364860 26 17844532106560465038 77492 1 18409724084328154718 > 276.37 7.48 1.35 1.03 0.75 0.04 -0.02 -2.34 0.15 0.09 -0.09 -0.2 -0.08 -0.94 > 599727 > 1516 > 2 5 10 $$$$ 13263 Mrv0541 06191410013D 32 32 0 0 0 0 999 V2000 -0.1263 -3.1523 0.4295 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8663 1.4316 0.0524 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8057 1.0498 -0.1074 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4723 1.2726 -0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8840 -0.6905 0.2251 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5062 -0.8859 0.1435 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2070 0.8987 0.1644 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1514 2.0063 0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6348 0.3122 -1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7257 0.6484 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5328 0.4498 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0218 0.2988 -0.0835 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2644 -1.3861 0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2128 1.2296 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4730 -3.4830 -0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2416 0.1139 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7366 2.4248 -0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1723 1.6268 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1744 2.8299 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8354 2.4219 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 -0.5164 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6593 -0.0713 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5995 1.0669 -1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0438 -0.4195 -0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1062 -0.2636 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8223 2.0578 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2361 1.9501 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1759 1.7951 -1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1469 0.6595 -0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6393 -4.5631 -0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2872 -3.0241 0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4789 -3.1002 -1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 26 1 0 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 5 10 2 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > 56 > 227.33 > C9H17N5S > 13263 > 6 > 1 159 127 166 102 144 90 115 99 44 131 30 88 70 176 98 143 164 86 119 140 156 26 72 28 55 170 67 62 89 150 14 92 124 100 147 57 52 149 151 18 109 84 29 125 135 126 81 148 167 82 173 5 64 116 174 80 20 153 142 35 154 129 141 87 165 48 94 53 91 66 111 27 162 108 96 10 137 121 83 104 60 41 152 163 93 50 37 95 101 103 145 6 65 161 172 36 33 112 69 16 76 118 73 133 51 97 113 38 63 120 146 107 71 158 123 3 45 13 130 74 24 132 79 128 42 4 105 59 160 54 61 134 114 169 157 68 25 58 106 117 136 17 43 85 11 138 31 78 47 122 46 34 110 77 139 75 32 39 56 168 21 171 175 49 40 2 15 7 19 12 155 23 9 22 8 > 14 1 -0.33 10 0.72 11 0.72 12 0.37 13 0.72 15 0.23 17 0.4 2 -0.87 26 0.4 3 -0.87 4 -0.62 5 -0.62 6 -0.62 7 0.37 > 5 > 7 1 15 hydrophobe 1 2 donor 1 3 donor 3 7 8 9 hydrophobe 4 2 4 5 10 cation 4 3 4 6 11 cation 6 4 5 6 10 11 13 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 000033CF00000001 > 329783 > 35563 > 10922049 32 18410579504474713255 12500047 106 18268427026622923624 12532896 13 18339357577891788014 12592029 89 18408887304329027315 12644460 14 18263369088182372971 12730499 353 18409739439337177139 13380535 76 18335420179455321483 13544592 145 18342469153286402412 13955234 65 18338799983921009747 14123255 52 18410288129556323753 14251717 144 18266458715629881479 18186145 218 18342461438987445036 193761 8 17833550098227207176 204376 136 18409167744445511561 20510252 161 18199475548005317872 20645476 183 17896613949601641350 20645477 56 18337109093888132048 20645477 70 18264200315147508823 20671657 1 18268993089947690411 20711985 365 17904764727850470730 20871998 184 17909557494999701798 212916 134 18199165434535025720 21499 59 18409158927019869893 21524375 3 18260261971116545649 23402539 116 18270953647897262821 23402655 69 18341039724046828301 23419403 2 17466556305393584283 23526113 38 17846503664210763464 23557571 272 17982180216729458676 23558518 356 176123056600 [...truncated...] > 287.64 7.77 3.28 0.76 5.51 4.28 -0.09 -6.87 -0.77 -1.78 0.22 -0.48 0.02 0.61 > 552787 > 1772 > 2 5 10 $$$$ 13283771 Mrv0541 06191410013D 23 24 0 0 0 0 999 V2000 -2.7491 -2.1464 1.9121 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.7464 -2.1470 -1.9120 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.2040 -1.2314 -0.3531 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2015 -1.2321 0.3530 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 1.8354 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1642 1.1313 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 1.1189 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3669 0.0408 0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3645 0.0406 -0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1544 1.5018 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1523 1.5016 0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 -0.6791 0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5573 -0.6795 -0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3474 0.7817 -1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3451 0.7814 1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5501 -0.3087 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5476 -0.3092 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6095 -0.2385 1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6056 -0.2355 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0019 2.3503 -1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9956 2.3502 1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1055 1.0872 -1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1033 1.0868 1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 M END > 57 > 485.791 > C12H6Br4O > 13283771 > 6 > 1 4 10 9 6 5 8 2 3 11 7 > 23 1 -0.11 10 -0.15 11 -0.15 12 0.11 13 0.11 14 -0.15 15 -0.15 16 0.11 17 0.11 18 0.15 19 0.15 2 -0.11 20 0.15 21 0.15 22 0.15 23 0.15 3 -0.11 4 -0.11 5 -0.17 6 0.08 7 0.08 8 -0.15 9 -0.15 > 2 > 7 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 acceptor 6 6 8 10 12 14 16 rings 6 7 9 11 13 15 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00CAB1BB00000001 > 53377 > 35523 > 10366900 7 18342464754838990346 11471102 22 17917993850087607044 11582403 64 16681392934580345557 11796584 16 17968093050432021738 12363563 72 18410018736074398062 12596602 18 15697994162813580375 13296908 3 18410572889935050501 13533116 47 17489594476258318591 13965767 371 14690360947895729714 14115302 16 16950560021426574323 14252887 29 18273500082424787697 14341114 328 15267058194062337562 14386348 63 18410858758663272487 15375358 24 18411129242834438473 15375462 189 16415473861405816727 15635459 17 18341898484659954686 16752209 62 17458613515626324569 17870717 6 18041284270452985334 19141452 34 18341613785027844599 19862831 5 15647055979558003749 200 152 17775557637462665653 20279233 1 18410856563934763363 20374829 77 18335135389048500007 20403669 9 18409732858867505003 20603629 256 16773238358422155478 20645476 183 15140680289232662793 20645477 70 18272367590001673614 20871999 31 17748830704403720372 21781051 124 17023199244927527099 23402539 116 1811417091813916 [...truncated...] > 367.75 9.92 2.17 1.55 0.03 0.44 0 4.97 0 0 0 0 0.82 2.01 > 732906 > 2279 > 2 5 10 $$$$ 135 Mrv0541 06191410013D 16 16 0 0 0 0 999 V2000 3.4587 -0.0255 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6845 -1.1936 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8471 1.0736 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6916 0.0354 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0234 1.2330 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0120 -1.1828 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0979 -0.0057 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4181 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3828 -1.2034 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 0.0566 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4873 2.1924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 -2.1383 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 2.1523 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9072 -2.1552 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7872 0.8900 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6652 -1.1683 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 10 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 M END > 58 > 138.1207 > C7H6O3 > 135 > 4 > 1 2 > 16 1 -0.53 10 0.63 11 0.15 12 0.15 13 0.15 14 0.15 15 0.45 16 0.5 2 -0.65 3 -0.57 4 0.09 5 -0.15 6 -0.15 7 0.08 8 -0.15 9 -0.15 > 1 > 5 1 1 donor 1 2 acceptor 1 3 acceptor 3 2 3 10 anion 6 4 5 6 7 8 9 rings > 10 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0000008700000001 > 264346 > 25429 > 10857977 72 18411127065296439266 12032990 46 18411990160797858662 12897270 3 18411417297716728037 14325111 11 18410574011106027136 16945 1 18410573942259904388 193761 8 17545884192768768068 20201158 50 18409165489429315055 21040471 1 18338517572424760384 23235685 24 18410288103807411080 23402655 69 18268695127293280949 23552423 10 18333452062073073487 2748010 2 18266740375231910300 29004967 10 18408608045528839954 5084963 1 18270964655966546417 528886 8 18411412886811688857 > 188.19 4.18 1.43 0.59 0.22 0.01 0 -0.01 0 0.14 0 -0.02 0 0 > 397264 > 1062 > 2 5 10 $$$$ 13618 Mrv0541 06191410013D 13 13 0 0 0 0 999 V2000 -1.6363 2.1429 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1594 -0.3719 -0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0732 -0.7347 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3014 1.9575 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 0.7439 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 0.6711 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4344 -0.4262 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 -0.5718 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8009 -1.6689 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5920 -1.7418 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3786 -2.5898 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0687 -2.7189 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6226 2.6543 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > 59 > 197.446 > C6H3Cl3O > 13618 > 4 > 1 > 13 1 -0.18 10 -0.15 11 0.15 12 0.15 13 0.45 2 -0.18 3 -0.18 4 -0.53 5 0.08 6 0.18 7 0.18 8 0.18 9 -0.15 > 0 > 2 1 4 donor 6 5 6 7 8 9 10 rings > 10 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0000353200000001 > 207914 > 10148 > 11206711 2 18409449154833974973 12423570 1 17917993888304683887 16945 1 18410573998036651846 193761 8 17834114147729172995 21040471 1 18050285864717122848 2334 1 17906453586063539271 23402655 69 18195790900864829893 23552423 10 17973162026299635038 241688 4 18050570642476387082 2748010 2 18124035628551454534 5084963 1 18130788970713510643 53812653 166 18270675346990801392 > 205.54 3.74 2.2 0.62 0.53 0.69 0 -0.37 0 -0.61 0 -0.02 -0.01 0 > 403871 > 1261 > 2 5 10 $$$$ 13636 Mrv0541 06191410013D 13 13 0 0 0 0 999 V2000 -2.6952 1.3459 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6952 1.3453 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6686 -1.8687 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6687 -1.8688 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 2.5163 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1500 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 0.4525 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 0.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 -0.9425 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 -0.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -1.6399 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -2.7282 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 2.8250 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 M END > 60 > 231.891 > C6H2Cl4O > 13636 > 4 > 1 > 13 1 -0.18 10 0.18 11 -0.15 12 0.15 13 0.45 2 -0.18 3 -0.18 4 -0.18 5 -0.53 6 0.08 7 0.18 8 0.18 9 0.18 > 0 > 2 1 5 donor 6 6 7 8 9 10 11 rings > 11 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0000354400000001 > 234626 > 10148 > 11206711 2 18265334095728522237 12423570 1 11898729452334993312 13140716 1 18410855417178742642 13380535 21 18410586084074434404 16945 1 18410855468718258789 193761 8 18410573989446444422 20588541 1 18047193230497731178 20871998 184 18129377116190065510 21040471 1 18410856559639997441 21501502 16 18410855464428585735 2334 1 18410574015216449570 23402655 69 18341034303861073311 23526114 1 18411419522626098302 23552423 10 18333453140342174726 23559900 14 18198346153066442486 241688 4 18410011000838402266 2748010 2 18411418414382007198 53812653 166 18271242832303242648 68250623 7 18410859862469945506 > 227.98 3.98 2.63 0.62 0 0.2 0 -0.6 0 0 0 0 -0.02 0 > 44328 > 1417 > 2 5 10 $$$$ 13878 Mrv0541 06191410013D 19 19 0 0 0 0 999 V2000 -1.7407 -2.7936 -0.0023 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8658 0.5932 0.0105 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3479 1.3685 0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1303 -0.9829 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1452 -0.2213 -0.0045 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5822 2.0820 -0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8888 -0.4145 0.0131 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5033 0.3173 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2728 0.1999 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6461 1.0253 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1989 -1.1739 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7987 -1.0372 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7735 -1.0690 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1290 1.5722 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4089 0.8118 -0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4379 0.8437 0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0395 -0.5811 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2531 3.0376 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5704 1.8707 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 8 1 0 0 0 0 3 10 2 0 0 0 0 4 8 2 0 0 0 0 4 11 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 M END > 61 > 173.604 > C5H8ClN5 > 13878 > 4 > 1 7 4 5 3 6 8 2 > 13 1 -0.18 10 0.72 11 0.8 14 0.4 18 0.4 19 0.4 2 -0.87 3 -0.62 4 -0.62 5 -0.62 6 -0.9 7 0.37 8 0.72 > 2 > 5 1 2 donor 1 6 donor 4 2 3 4 8 cation 4 3 5 6 10 cation 6 3 4 5 8 10 11 rings > 11 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0000363600000001 > 253773 > 25414 > 12716758 59 18413101753936224610 13024252 1 14779546781500102509 13380535 76 18269834229074749927 14325111 11 18338516339980272928 15669948 3 18409443704847711874 16945 1 18410574011021540179 20524608 308 18413671305217703294 20871998 184 18201161060765981734 21040471 1 18338797806203479713 23402539 116 18342447158626919951 23552423 10 18115868688403662054 23559900 14 18271805680342889394 3071541 12 17331401969801715589 366044 4 18337952281983350569 6333449 129 18412542098175337284 75552 356 18410575102191088318 > 203.34 5.2 2.28 0.58 6.86 0.81 0 -0.07 0.03 -2.78 0 0.02 0.04 0 > 400318 > 1195 > 2 5 10 $$$$ 13940 Mrv0541 06191410013D 26 28 0 0 1 0 999 V2000 -1.8134 2.7582 -0.1991 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8126 -2.7585 -0.1978 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5478 0.0000 0.9437 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1114 -0.0007 -1.8970 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0706 1.7101 2.4021 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0703 -1.7088 2.4028 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9447 0.0000 0.0101 S 0 0 1 0 0 0 0 0 0 0 0 0 1.9463 1.2835 -0.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9466 -1.2836 -0.1136 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8520 0.0000 -1.1227 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4765 0.0004 1.3608 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1654 0.7886 -1.3071 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1652 -0.7891 -1.3068 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1801 1.1233 -0.1494 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1799 -1.1235 -0.1489 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2560 -0.0003 -0.3202 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5855 0.6695 1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5853 -0.6689 1.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1886 1.5033 -1.2901 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1888 -1.5036 -1.2897 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6220 1.0988 -2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6218 -1.0996 -2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7753 1.2327 -2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0225 2.5840 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0227 -2.5843 -1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7755 -1.2331 -2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 2 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 17 18 2 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 M END > 62 > 422.925 > C9H6Cl6O4S > 13940 > 6 > 1 2 5 6 4 3 > 16 1 -0.29 10 -0.65 11 -0.65 14 0.43 15 0.43 16 0.58 19 0.28 2 -0.29 20 0.28 3 -0.29 4 -0.29 5 -0.14 6 -0.14 7 1.67 8 -0.46 9 -0.46 > 1 > 4 1 10 acceptor 1 11 acceptor 7 12 13 14 15 16 17 18 rings 7 7 8 9 12 13 19 20 rings > 20 > 0 > 4 > 0 > 0 > 0 > 1 > 1 > 0000367400000001 > 784794 > 20383 > 10863032 1 17749381546859970026 10948715 1 18047475525807933668 12423570 1 12645284563492918845 12491281 212 18188210883917407773 12592029 89 17168696424038839681 13024252 1 15140967265703724541 13132413 78 16989128656120035993 13140716 1 18266741470358737522 13581323 91 18041005054523330511 144361 1 18266714983548604885 14713566 1 18188757418706024007 14817 1 13780571580579605882 15881359 60 18341065024934017913 16945 1 18410570690927359583 20691752 17 17340641479864154199 22344851 341 18052540972014387161 2334 1 17978228592738400022 23419403 2 17770200975963320747 23559900 14 18272367603466921572 2748010 2 18049170968611484127 296302 2 17561078154900707712 5845 1 8892903612463843011 > 403.18 4.56 2.38 2.12 2.26 0 0.92 0 -0.79 -0.97 0.24 -0.13 0 0 > 809511 > 2434 > 2 5 10 $$$$ 14252255 Mrv0541 06191410013D 28 29 0 0 0 0 999 V2000 -0.7377 -2.2704 -0.6662 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7257 -0.3917 -2.3079 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6517 -2.6416 0.6303 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0587 -0.7733 -0.1317 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0784 0.5963 -1.1810 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2757 0.3808 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2174 0.3962 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0715 1.4899 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7441 -0.9038 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3356 1.3144 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4592 -0.0508 -0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9698 0.6783 1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5963 2.8774 -0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0083 -1.0791 0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8040 0.0300 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4799 -0.2204 0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9904 0.5086 2.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2454 0.0592 1.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1999 1.5881 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1478 -0.0809 -2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9691 2.1673 0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 1.0506 1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6415 3.0827 -0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5036 3.0416 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3041 3.6259 -0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7917 -0.0879 0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8099 0.7310 3.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0293 -0.0660 2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 3 14 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 10 21 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > 63 > 320.041 > C14H10Cl4 > 14252255 > 6 > 3 2 5 1 6 4 > 23 1 -0.18 10 -0.15 11 0.18 12 -0.15 13 0.14 14 0.18 15 -0.15 16 0.18 17 -0.15 18 -0.15 2 -0.18 21 0.15 22 0.15 26 0.15 27 0.15 28 0.15 3 -0.18 4 -0.18 5 0.29 6 -0.14 7 -0.14 8 -0.14 9 0.18 > 2 > 2 6 6 8 9 10 14 15 rings 6 7 11 12 16 17 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00D978DF00000003 > 54204 > 10149 > 10366900 7 18201991106134719045 11615757 297 16008754593349241812 12236239 1 17458349623639094741 124424 183 17703782592306705320 12553582 1 18040711506773437171 12633257 1 17202773733605134635 13004483 165 16554212587909560766 13140716 1 18338524139873192577 13538477 17 18040147405505107581 13581323 91 18334007281243617480 15295992 7 17489582364059914057 15375462 189 17530688744504596729 15653759 3 18201432580002926584 16752209 62 18114166532982693591 16945 1 18334854983492428197 17804303 29 18413392055002273455 1813 80 16661765445882019378 18219364 16 17203605986507700782 19049666 15 17773321136232727156 19422 9 17821736052024071822 200 152 15936405641345836264 20361792 2 16877932858700717957 20600515 1 18411706478150423077 21421861 104 16824181330476583107 21486144 27 17060336348622335340 21650355 55 18408317813641593169 22112679 90 17894356565977257933 23175994 123 17274830116883849324 23184049 59 15482677853418953780 23402539 116 16226324816662067318 23419403 2 1 [...truncated...] > 377.91 7.84 2.24 1.62 3.5 0.13 -0.01 2.4 -1.28 -3 0.22 1.69 -0.06 0.79 > 777559 > 2119 > 2 5 10 $$$$ 14327 Mrv0541 06191410013D 29 30 0 0 0 0 999 V2000 -4.5003 -0.3262 -0.0436 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1094 0.4540 0.0605 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7677 0.0546 -1.2718 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7680 -0.2795 1.2421 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2788 0.2778 -1.2369 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2790 -0.0549 1.2664 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9276 -0.4434 -0.0591 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3937 0.2450 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2484 1.3352 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9123 -1.0366 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6298 1.1426 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2936 -1.2291 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1524 -0.1395 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 1.5277 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3344 0.6366 -2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5744 -1.0009 -1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5747 -1.3581 1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3348 0.0674 2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4873 1.3524 -1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7243 -0.0731 -2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7248 -0.6385 2.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4876 1.0007 1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8413 -1.5275 -0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9976 -0.2095 -0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8567 2.3398 0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2623 -1.8994 -0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2881 1.9998 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6949 -2.2301 -0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9399 0.5339 0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 12 2 0 0 0 0 10 26 1 0 0 0 0 11 13 2 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 M END > 64 > 176.2548 > C12H16O > 14327 > 6 > 1 2 3 > 13 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 0.08 2 0.14 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 8 -0.14 9 -0.15 > 22 > 3 1 1 donor 6 2 3 4 5 6 7 rings 6 8 9 10 11 12 13 rings > 13 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 000037F700000001 > 236264 > 15223 > 10219947 1 16081089268723041422 10608611 8 17418088802217722400 11031198 65 15140685791075355342 11471102 20 15719393932371619494 12236239 1 17894911823854877924 12932764 1 17967527986742481436 13296908 3 17418375787679346604 13538477 17 18041561441766950899 13581323 91 18411132524331715050 13760787 19 17458063781318986587 14115302 16 17968097559530178843 14144814 61 18114181921439090776 14251717 144 16515400755403966090 14993402 34 17967254199688444502 15219456 202 17131830954220986864 15775835 57 17313391153315882342 16945 1 18412825789687378089 17844478 74 17131836451684316808 18175812 5 17346596408558649212 18186145 218 16660364783631052558 190213 19 17894912927482163994 19026448 4 16415481545450507849 19026448 5 17095241415183493013 19049666 15 17273707446465274744 19422 9 17894914005487352426 200 152 16877657967914120665 20201158 50 17203895149692266094 20279233 1 17561365084433143238 20281407 28 17988932188216646678 20510252 161 18059575754677878233 20528008 55 [...truncated...] > 261.66 7.17 1.11 1.11 0.78 0 -0.05 -0.11 0.66 -1.19 -0.01 0.72 0.01 -0.34 > 545455 > 1477 > 2 5 10 $$$$ 14346 Mrv0541 06191410013D 26 27 0 0 0 0 999 V2000 -0.5628 2.3903 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 -1.0171 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 0.5792 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6537 0.3213 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4617 1.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5242 0.3260 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 0.3275 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4565 -0.4769 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8121 -0.2098 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 -0.2082 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5336 -1.0683 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9172 0.9121 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 -1.8672 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0607 0.1133 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9405 -1.2765 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0262 0.5330 -2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0275 0.5357 2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3031 -0.4145 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 -0.4115 2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5706 -1.5698 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0384 1.9921 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5841 -2.9494 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0447 0.5730 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8308 -1.8985 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2259 -1.2130 0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2257 -1.2144 -0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 8 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 11 2 0 0 0 0 4 12 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 7 10 2 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 15 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 M END > 65 > 197.2325 > C13H11NO > 14346 > 6 > 1 > 26 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.9 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.4 26 0.4 3 0.09 4 0.09 5 0.4 6 -0.15 7 -0.15 8 0.1 9 -0.15 > 2 > 5 1 1 acceptor 1 2 cation 1 2 donor 6 3 6 7 8 9 10 rings 6 4 11 12 13 14 15 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0000380A00000001 > 603563 > 25371 > 10465860 250 18202561752906846864 10465860 71 18335998539619428365 10618630 7 18410856572556469982 10751810 167 18040438806425435407 11031198 65 13623527956990767818 11046707 91 18408885131038541379 11471102 22 16415481536712867200 11543360 7 15574997329401362699 11578080 2 17532905346877344708 12032990 46 18411983589487079955 12236239 1 17676490523045143644 12251169 10 15841549686691010844 12346177 29 18272922852417432959 13288520 33 18410857629614348934 13296908 3 18341046414793089145 14115302 16 18040158439191623519 14386348 63 17988927760020988062 15375358 24 17989485212479346551 15375462 189 18040715865948912889 15653759 3 18131912658807102314 16752209 62 18188757367509476525 16945 1 18410575059363007393 17804303 29 18343022211692653545 18175812 5 17846493755330905652 18186145 218 15719112486948132805 18915474 69 18113903796574021678 19049666 15 17416134875449631069 19422 9 18040442121987181175 19862831 5 17530685415630525090 200 152 17022903428374077416 20279233 [...truncated...] > 297.84 7.76 1.59 1.01 0.88 0.23 0 -3.21 0 -1.06 0 0.88 0.01 0 > 648549 > 1624 > 2 5 10 $$$$ 14347 Mrv0541 06191410013D 25 26 0 0 0 0 999 V2000 -0.5564 -2.3900 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7150 1.0065 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9213 -0.5770 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6501 -0.3225 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4571 -1.1540 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5274 -0.3230 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5287 -0.3239 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5319 1.0673 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9129 -0.9150 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8144 0.2149 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8158 0.2140 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4586 0.4834 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6764 1.8648 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0574 -0.1177 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9391 1.2722 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0295 -0.5311 2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0319 -0.5326 -2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5695 1.5701 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0326 -1.9952 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 0.4199 2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3126 0.4206 -2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5849 2.9470 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0409 -0.5787 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8302 1.8930 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0054 1.1283 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 12 1 0 0 0 0 2 25 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 11 2 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 14 2 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 13 15 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 M END > 66 > 198.2173 > C13H10O2 > 14347 > 6 > 1 > 25 1 -0.57 10 -0.15 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.45 3 0.09 4 0.09 5 0.4 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > 2 > 4 1 1 acceptor 1 2 donor 6 3 6 7 10 11 12 rings 6 4 8 9 13 14 15 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0000380B00000001 > 495267 > 20297 > 10498660 4 18339923710542952957 11031198 65 17275105024581121612 11132069 177 18261396620220092309 11471102 22 14923940146149622022 11543360 7 15841256113145056589 12236239 1 17748824137430197834 12251169 10 15936412247010747418 12346645 44 18408885101248063963 13538477 17 17968656141454536842 13764800 53 18336839623460454491 14739800 52 18194104430369540392 14943859 89 18343021090284293434 15219456 202 17989210321729848222 15775835 57 18187364311508863496 16945 1 18410856590174292903 17846911 113 18410853257152927817 18186145 218 17846227617634903699 200 152 15719668844648942291 20233049 118 18412542111413979120 20510252 161 18342744005133522185 20645477 56 18341051912673059360 20645477 70 16701753674282029350 21524375 3 18335138670013409755 21713013 43 14907599217397103909 23048698 100 17095240319502641384 23402539 116 18342167895141609262 23402655 69 16343708698732539609 23557571 272 18059016206280376759 23559900 14 18201443558662054214 25 1 17418098693469213438 27 [...truncated...] > 296.95 7.69 1.59 1.01 0.71 0.24 0 -3.14 0 -1.05 0 0.89 0.01 0 > 64796 > 1615 > 2 5 10 $$$$ 1480 Mrv0541 06191410013D 19 19 0 0 0 0 999 V2000 -0.3734 -2.7656 0.0092 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0593 2.4459 0.1856 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3954 -0.3969 -0.5970 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3280 0.0001 0.6975 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2965 1.1817 -0.9321 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9545 -0.6487 0.3795 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0019 -0.0994 0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5735 -1.3245 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 1.0538 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 0.9818 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9331 -1.3965 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7172 -0.2432 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1157 0.8569 -0.1260 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5321 0.3547 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3340 2.0068 0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3803 -2.3530 -0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1148 1.8621 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7273 0.8779 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2277 0.8770 -0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 10 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 M END > 67 > 255.483 > C8H5Cl3O3 > 1480 > 6 > 1 12 22 24 8 2 11 21 19 20 15 17 18 23 9 14 10 5 13 6 3 7 4 16 > 17 1 -0.18 10 0.18 11 -0.15 12 0.18 13 0.34 14 0.66 15 0.15 16 0.15 19 0.5 2 -0.18 3 -0.18 4 -0.36 5 -0.65 6 -0.57 7 0.08 8 0.18 9 -0.15 > 3 > 5 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 5 6 14 anion 6 7 8 9 10 11 12 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000005C800000001 > 33389 > 25434 > 10608611 8 18335136492749918177 11471102 20 18412261710078560172 12730499 353 18334296423396315081 13380535 76 18342176708694322002 13380536 305 18411699876806008322 13690532 89 18341335496600193962 14251717 144 18341330002735486399 14325111 11 18410574011206260521 14415576 193 18408323267902062021 14897335 6 18269554004387112000 14911166 2 18341059549320019214 14993402 34 18341056233468220390 15219456 202 18336550520199904289 15279308 100 18336834181742275380 16945 1 18270417022404637754 18186145 218 18342462534209094537 200 152 17917427601477983121 20606313 2 18410572847270110284 20645477 70 18270957926259455879 21501502 16 18196367246298857902 21524375 3 18334016081695157402 221490 88 18339368568470635266 22713019 99 18131078091296601678 23402539 116 18342167852392396286 23402655 69 18341328890682010637 23557571 272 17313107419734915925 23559900 14 18201161035982159940 25 1 18337391543653204567 2748010 2 18126297569426256834 2871803 45 18339910637147761951 3060560 [...truncated...] > 276.11 7.3 2.32 0.75 4.22 0.62 -0.04 -2.41 -1.65 -0.92 0.04 0.11 -0.06 0.66 > 546687 > 1669 > 2 5 10 $$$$ 14851 Mrv0541 06191410013D 16 16 0 0 0 0 999 V2000 2.0011 -1.9346 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4052 1.0443 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5726 -0.1483 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5646 -1.1125 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2417 1.2068 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7745 -0.7215 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1052 0.6337 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0972 1.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0043 -0.5657 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8264 -2.1683 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0178 1.9674 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3397 2.6571 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1422 -1.4998 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3527 -0.7122 1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6375 0.1882 -0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4329 2.0166 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 M END > 68 > 142.583 > C7H7ClO > 14851 > 4 > 1 > 13 1 -0.18 10 0.15 11 0.15 12 0.15 16 0.45 2 -0.53 3 -0.14 4 -0.15 5 -0.15 6 0.18 7 0.08 8 -0.15 9 0.14 > 0 > 2 1 2 donor 6 3 4 5 6 7 8 rings > 9 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00003A0300000001 > 194765 > 10148 > 12423570 1 11516029024324066867 14128692 85 18267592307923202742 161256 15 18411422778253246838 16945 1 18338517559487208421 18185500 45 18341327915502706311 193761 8 18266741268511423652 21040471 1 17618222149102293733 23235685 24 18264765635105316781 23402655 69 18340470198614404773 23552423 10 18261398788872569542 241688 4 18192432969860497600 2748010 2 18337950078311654493 29004967 10 18262242221797060137 5084963 1 18200870660836504939 > 181.22 3.31 1.89 0.61 0.78 0.04 0 -1 0 -0.76 0 0.01 -0.02 0 > 367041 > 1073 > 2 5 10 $$$$ 14855 Mrv0541 06191410013D 16 16 0 0 0 0 999 V2000 3.2165 -0.4417 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5083 0.8697 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7698 -0.7808 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1836 0.5513 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5908 -1.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7696 -1.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2370 1.5757 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 -0.0640 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 1.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9161 -2.1265 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2844 -2.8721 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3974 -1.8427 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3999 -1.8416 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5528 2.6155 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8498 2.0767 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0590 0.0715 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 M END > 69 > 142.583 > C7H7ClO > 14855 > 4 > 1 > 13 1 -0.18 10 0.15 14 0.15 15 0.15 16 0.45 2 -0.53 3 -0.14 4 0.08 5 -0.15 6 0.14 7 -0.15 8 0.18 9 -0.15 > 0 > 2 1 2 donor 6 3 4 5 7 8 9 rings > 9 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00003A0700000001 > 203299 > 10148 > 12423570 1 12857308454148267807 14128692 85 18337397161654868812 15310529 11 16588304926039884064 16714656 1 18338237059573504068 16945 1 18338517439222849380 18185500 45 18407757036482499322 193761 8 18122344837408131653 20871998 184 18273497896455609670 21040471 1 18338517421932197413 23235685 24 18340482249211098088 23402655 69 17978772529806233805 23552423 10 18188209930719218710 2748010 2 18339076128526495684 5084963 1 18128822017515683618 > 181.22 3.43 1.8 0.61 1.65 0.06 0 0.68 0 -0.72 0 0.04 0.01 0 > 367309 > 1076 > 2 5 10 $$$$ 1486 Mrv0541 06191410013D 19 19 0 0 0 0 999 V2000 -0.1340 -2.5808 0.0954 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6233 0.3649 0.5281 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1098 0.0349 -0.7069 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1768 0.9715 0.8991 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6515 -0.8709 -0.3326 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 0.0890 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -1.0523 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8792 1.3152 -0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2853 -0.9674 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2404 1.4002 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9787 0.8410 0.0855 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9434 0.2590 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3339 0.1957 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3478 2.2116 -0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0858 1.8198 -0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5889 0.9494 1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8348 -1.8567 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7408 2.3618 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0704 0.5734 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 4 19 1 0 0 0 0 5 13 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 M END > 70 > 221.037 > C8H6Cl2O3 > 1486 > 6 > 1 20 24 25 23 8 17 4 11 7 21 9 2 26 18 19 14 13 15 3 22 5 10 16 12 6 > 17 1 -0.18 10 -0.15 11 0.34 12 0.18 13 0.66 14 0.15 17 0.15 18 0.15 19 0.5 2 -0.18 3 -0.36 4 -0.65 5 -0.57 6 0.08 7 0.18 8 -0.15 9 -0.15 > 3 > 5 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 13 anion 6 6 7 8 9 10 12 rings > 13 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000005CE00000001 > 309998 > 25434 > 11132069 177 18408323298040276645 11401426 45 18409444791833010645 12119455 92 17560799909834329853 12251169 10 18335982055783021676 13380535 76 18335143077124745579 14325111 11 18410854343658373412 15209294 21 18129957663357643841 15219456 202 18191024508861713367 15775835 57 18412544309999137883 16945 1 18262253157163558389 17846911 113 18412263939161409465 18186145 218 18201441346231618108 20510252 161 18342175531536017401 20528008 55 18342172293082761356 20645464 45 18273498982929003829 20645476 183 17315944283629571511 20645477 56 18410851096858490800 20871998 184 18269560613904307607 21293036 1 10735877253374526345 21501502 16 18123468551224177964 23402539 116 18342730832669155525 23463225 33 18187085035518290238 23559900 14 18342463655838903372 257057 1 17333361806286758319 265663 24 17632573842815157215 2748010 2 17972607576434548477 366044 4 18410011044173287739 43471831 8 18187643548887072267 449060 50 18411697725344306876 53812653 166 18341895186361967601 6 [...truncated...] > 253.67 7.18 1.83 0.76 2.4 1.17 -0.03 -1.86 -1.88 -0.14 0.02 0.1 -0.08 0.37 > 507319 > 1512 > 2 5 10 $$$$ 1489 Mrv0541 06191410013D 25 25 0 0 0 0 999 V2000 1.2354 -2.6370 -0.0739 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5119 0.5302 -0.9066 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0086 -0.1165 0.9919 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7474 0.7964 -0.8650 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9548 -1.0764 0.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3385 -0.0380 0.3737 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9945 0.6789 0.3495 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4453 0.7835 -0.2897 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2801 0.0121 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7661 0.0485 -0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9700 -1.0791 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8862 1.2621 0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2806 -0.9189 -0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1969 1.4223 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8942 0.3319 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6096 -0.2703 1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2370 -1.0109 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 1.6351 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7137 0.8830 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1737 1.0014 -1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5799 1.7266 0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 2.1184 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8258 -1.7687 -0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6631 2.4022 0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6077 0.3249 -0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 15 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 25 1 0 0 0 0 5 10 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 15 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 M END > 71 > 249.091 > C10H10Cl2O3 > 1489 > 6 > 1 171 81 136 84 21 167 45 7 52 153 68 163 132 106 134 100 152 172 118 127 42 156 111 144 35 98 129 146 34 169 66 155 91 19 143 131 166 115 107 10 138 73 135 160 72 79 130 12 56 145 133 140 128 159 147 88 53 61 50 116 58 51 2 117 85 150 15 108 96 101 82 123 137 36 162 148 158 30 86 170 27 44 71 60 33 22 20 120 63 76 49 139 92 157 126 43 40 95 70 80 69 168 6 165 97 23 38 59 121 8 149 110 161 109 83 67 114 28 105 99 25 9 64 124 26 112 14 113 32 11 119 24 17 62 103 89 16 151 141 65 74 3 154 164 125 46 55 37 18 122 78 47 77 13 142 39 90 5 93 54 94 31 4 57 75 41 48 87 104 102 29 > 18 1 -0.18 10 0.66 11 0.18 12 -0.15 13 -0.15 14 -0.15 15 0.18 2 -0.18 22 0.15 23 0.15 24 0.15 25 0.5 3 -0.36 4 -0.65 5 -0.57 7 0.28 8 0.06 9 0.08 > 5 > 5 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 10 anion 6 9 11 12 13 14 15 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000005D100000001 > 327327 > 2543 > 10693767 8 17988365841567217454 11089746 13 14418135162040310558 114248 4 18408605872428440281 11471102 20 18411983546532106312 12251169 10 8286195046008752704 12507557 5 8070029969688855055 12616999 72 18410292488890035530 12714333 28 17967252000744511564 12730499 353 18334863813802822715 13675066 3 10447926183457377161 13836976 161 18412548725663238366 14251717 144 18341895164802910314 14251718 22 18260551147233362045 14576447 43 18060700576563396038 14911166 2 18343310279787106772 15048467 5 14418140651678493044 15188451 53 12103547698871916133 15885798 251 10447937161056357410 17834072 33 18343017813630331189 19784866 140 17560807597672808544 200 152 18060703879192897281 20645477 70 18341050713929174183 21054139 6 18342449391509357983 21618674 57 12247683772624217447 21637258 2 15482674525025066868 22289505 5 18262509304233360725 23402539 116 17385442150141605542 23402655 69 18411699863836775297 23557571 272 17603864460474636717 23559900 14 18411976988112108561 23 [...truncated...] > 294.82 11.86 1.72 0.85 12.29 1.15 -0.02 -2.33 -4.24 -0.99 0.03 -0.13 -0.1 0.3 > 583334 > 1769 > 2 5 10 $$$$ 149104 Mrv0541 06191410013D 24 26 0 0 0 0 999 V2000 2.0113 -2.6474 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2207 2.3442 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.4895 -1.8670 -0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.8093 1.3515 0.0026 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4953 -1.1799 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7772 1.6600 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2880 0.0735 0.0012 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3929 -1.9309 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2925 -0.6840 0.0007 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5886 -0.3389 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4509 1.0484 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7233 -0.5683 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8611 0.8189 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8572 -0.9178 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5809 1.8653 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9887 -0.1017 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8508 1.2875 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8533 -1.3853 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1295 1.3978 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1231 -0.8075 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2610 0.5817 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 2.9464 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7348 -2.4664 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2261 2.4810 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 17 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 M CHG 2 7 -1 9 1 M END > 72 > 366.969 > C12H3Cl4NO4 > 149104 > 6 > 1 > 24 1 -0.18 10 0.08 11 0.08 12 0.08 13 0.08 14 0.18 15 -0.15 16 0.13 17 0.18 18 -0.15 19 -0.15 2 -0.18 20 0.18 21 0.18 22 0.15 23 0.15 24 0.15 3 -0.18 4 -0.18 5 -0.17 6 -0.17 7 -0.52 8 -0.52 9 0.91 > 14 > 8 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 6 10 11 14 15 16 17 rings 6 12 13 18 19 20 21 rings 6 5 6 10 11 12 13 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0002467000000001 > 835594 > 40756 > 10616163 171 18412826910616450351 10967382 1 18410855503315302542 11471102 20 18410853269863834364 11578080 2 13841992172829517868 11806522 49 18408886230687325710 12107183 9 17764311639502805761 12236239 1 18410855468723377637 12403259 226 18409442574913058692 12403259 415 18186794764570403221 13140716 1 18337946887620276754 13167823 11 18412261744369850151 13862211 1 18409444791274211602 14341114 176 18411424981698096177 14790565 3 18338803428226434732 15196674 1 18410575110802271237 15442244 35 18267868267977081169 15536298 74 18413388756662607928 15788980 27 18187086156879359289 17492 89 18411700959296892911 17834072 33 18412825815277866423 1813 80 17167579401412946404 18186145 218 17749102296839849015 18681886 176 18412822521581366912 19141452 34 18411419497425688437 19591789 44 18411136952358990966 200 152 18202280312390107683 20645477 70 18410855468992656478 21267235 1 18411427219075688775 21279426 13 18410010996896869317 21421861 104 17824254904314470282 21452 [...truncated...] > 411.19 11.83 2.52 0.6 5.15 0.42 0 0.06 0.01 -1.01 0 0.07 -0.01 0 > 88511 > 2292 > 2 5 10 $$$$ 1493 Mrv0541 06191410013D 17 17 0 0 0 0 999 V2000 -2.4316 -1.7531 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9409 2.2955 0.0008 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.2877 0.5621 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6796 -0.3388 0.0020 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8270 1.6841 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1358 1.0571 0.0003 N 0 3 0 0 0 0 0 0 0 0 0 0 2.6931 0.4366 0.0003 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0128 0.1845 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3845 -0.1150 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2723 0.7269 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1858 -1.1995 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2116 -1.4991 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0736 -2.0413 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4102 1.8057 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0546 -2.1854 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1935 -3.1215 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3495 -2.7222 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 M CHG 4 2 -1 4 -1 6 1 7 1 M END > 73 > 184.1064 > C6H4N2O5 > 1493 > 6 > 1 > 17 1 -0.53 10 -0.15 11 0.08 12 -0.15 13 -0.15 14 0.15 15 0.15 16 0.15 17 0.45 2 -0.52 3 -0.52 4 -0.52 5 -0.52 6 0.91 7 0.91 8 0.13 9 0.13 > 2 > 8 1 1 donor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 6 8 9 10 11 12 13 rings > 13 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 000005D500000001 > 429704 > 4076 > 10608611 8 18413106186574829328 11206711 2 18339640152269214071 12932764 1 17385994066672118636 13380535 21 18340219491717811095 13380535 76 18411134697532815567 14325111 11 18410574015574983296 14897335 6 18338791230508368303 15775835 57 18334018280813150596 16945 1 18338797801729222823 193761 8 18266741285818088263 19973954 147 18338518646367193900 20510252 161 18270402818473017032 20871998 184 18200037385768242927 21040471 1 18338516330989372743 21501502 16 18410288077805843010 21524375 3 18410571743178542114 23402539 116 18342163497211253183 23402655 69 18269822139675449661 23463225 33 18334572413288533482 23552423 10 18334013904199583246 23559900 14 18272655628716924334 241688 4 16395218314549231579 2748010 2 18339363075228159966 5084963 1 18130229366782381418 528886 8 18411131416172260466 53812653 166 18343578538521642016 6333449 129 18412261761433499391 7364860 26 18125440813181333654 > 228.23 4.61 2.15 0.56 1.59 0.02 0 -1.42 0 -0.73 0 0.01 0.04 0 > 485856 > 1276 > 2 5 10 $$$$ 15202 Mrv0541 06191410013D 26 27 0 0 0 0 999 V2000 -4.0978 0.5275 -0.0702 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4245 -0.7156 0.0854 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1625 -0.2819 -1.1937 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1949 -0.0640 1.2527 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5383 0.1570 -0.7159 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2390 0.8397 0.6070 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0504 -0.3834 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9972 -1.4032 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4628 0.9425 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3575 -1.0968 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8231 1.2490 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7705 0.2292 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5376 -1.8038 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 0.5549 -1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2294 -1.1012 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7038 -0.8481 1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5616 0.4881 1.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0320 0.8248 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1828 -0.7158 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1313 0.9517 1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8183 1.8368 0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 -2.4411 0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2587 1.7522 -0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0908 -1.8955 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1319 2.2861 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2018 1.4902 -0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 9 11 2 0 0 0 0 9 23 1 0 0 0 0 10 12 2 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 M END > 74 > 162.2283 > C11H14O > 15202 > 6 > 1 2 3 > 13 1 -0.53 10 -0.15 11 -0.15 12 0.08 2 0.14 22 0.15 23 0.15 24 0.15 25 0.15 26 0.45 7 -0.14 8 -0.15 9 -0.15 > 2 > 3 1 1 donor 5 2 3 4 5 6 rings 6 7 8 9 10 11 12 rings > 12 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00003B6200000001 > 284069 > 15223 > 10219947 1 15140676995103541874 10608611 8 18273210906798932592 10857977 72 18339639039793445907 11031198 65 17060339643268498124 11062470 55 16950001430680368013 11132069 177 18411414037847249281 11543360 7 16271909533367500237 12897270 3 18343868813991895438 12932764 1 18060698394488186918 13538477 17 17821729467818218506 13764800 53 18334868224628545787 14144814 61 18187081745557504233 14325111 11 18409448050958729665 14993402 34 18114184137679106637 15219456 202 17989208174499316586 15669948 3 18335135444429796818 15775835 57 17967533471568575616 16945 1 18408039615413439599 17846911 113 18411130329672141601 18175812 5 18060701718834753934 18186145 218 17988082188561408745 200 152 15841551859875903830 20201158 50 17846502521564859190 20279233 1 17989488532658033750 20528008 55 18343297076477383621 20645464 45 18202558492689188931 20645476 183 17676777547156933231 20645477 70 16988568952676685150 20871998 184 18199473332161382711 23402539 116 18342447149873428900 2 [...truncated...] > 241.09 6.09 1.24 0.95 0.55 0.06 0.01 -1.13 -0.25 0.54 0.03 -0.8 0.02 0.23 > 508065 > 1374 > 2 5 10 $$$$ 154083 Mrv0541 06191410013D 23 24 0 0 0 0 999 V2000 0.9536 0.7708 -2.8686 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.9503 0.7481 2.8735 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.7363 2.9112 0.0099 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.3138 -1.4573 -0.0038 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.9255 -2.3254 -0.0081 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0763 1.2797 0.0044 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 0.6539 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1861 0.4883 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7639 0.3512 -1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7624 0.3411 1.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4696 1.0346 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0175 -0.8963 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0074 -0.2808 -1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0059 -0.2908 1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6284 -0.6017 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5844 0.1963 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1323 -1.7347 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4156 -1.1884 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 -1.4036 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4945 -0.5243 -2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4919 -0.5418 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5861 0.6205 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9848 -2.8117 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 15 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 M END > 75 > 564.688 > C12H5Br5O > 154083 > 6 > 1 5 2 3 4 > 23 1 -0.11 10 0.11 11 0.11 12 -0.15 13 -0.15 14 -0.15 15 0.11 16 -0.15 17 -0.15 18 0.11 19 0.15 2 -0.11 20 0.15 21 0.15 22 0.15 23 0.15 3 -0.11 4 -0.11 5 -0.11 6 -0.17 7 0.08 8 0.08 9 0.11 > 2 > 8 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 acceptor 6 7 9 10 13 14 15 rings 6 8 11 12 16 17 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000259E300000001 > 548788 > 40599 > 10465860 250 17846494795166574738 11471102 22 16343986888428312824 11578080 2 17315880426188274644 11582403 64 16331811884262954017 11796584 16 18197498416283956310 12236239 1 17749114352633863300 12293681 4 17202771380358481721 12363563 72 18269839877616068639 124424 183 17631722769107047264 12500047 106 18268424629435053940 12596599 1 17167869685478448026 12633257 1 16916788547328218335 13009979 54 18114756987548047397 13134695 92 16701727285897545504 13583140 156 17774708784410643870 14115302 16 17895757438565213231 14294032 229 17972872572129296981 14341114 328 11383823858107326574 15210252 30 12685079389416526430 16752209 62 18187630424052142659 16945 1 18410573946570793377 17804303 29 18343581849962643027 18186145 218 15719683116714471044 18219364 16 16415189061987574405 19049666 15 17631176281694654153 19422 9 17967257481106735992 19784866 135 18411138039212479579 19862831 5 17095520720864226043 20600515 1 18058178223991690424 21637258 2 18335128792111154170 22 [...truncated...] > 394.27 8.8 2.27 2.06 1.1 0.4 0.01 -6.09 -0.03 -3.24 -0.01 1.78 0.88 -0.03 > 776722 > 2476 > 2 5 10 $$$$ 15413 Mrv0541 06191410013D 18 17 0 0 0 0 999 V2000 0.7559 0.0000 0.8347 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3885 0.0000 -0.0195 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3446 -1.2545 -0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6283 -0.0083 0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3537 1.2624 -0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9593 0.0004 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1122 -2.1444 -0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3113 -1.4182 -1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3963 -1.1935 -1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6378 0.8665 1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6316 -0.8888 1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 -0.0090 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3855 1.2129 -1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3224 1.4255 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1243 2.1480 -0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0946 0.8999 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1016 -0.9078 -0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7780 0.0091 0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 M END > 76 > 88.1482 > C5H12O > 15413 > 4 > 1 > 3 1 -0.56 2 0.28 6 0.28 > 1 > 2 1 1 acceptor 4 2 3 4 5 hydrophobe > 6 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00003C3500000001 > 208596 > 10148 > 137420 1 12945054571480778807 139733 1 15410903924469200089 16714656 1 18410863161241887532 20096714 4 15841555141199256682 21040471 1 17489598843596207690 24536 1 16951663845222569112 29004967 10 17604153726015437896 5943 1 14781551092371001495 > 117.61 1.88 1.16 1.09 0.63 0.01 -0.06 0 0.57 -0.16 -0.49 -0.19 0 0 > 208522 > 791 > 2 5 10 $$$$ 15415 Mrv0541 06191410013D 38 37 0 0 1 0 999 V2000 -0.2688 -1.1774 -1.0784 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2571 -1.3348 -0.4353 P 0 0 1 0 0 0 0 0 0 0 0 0 -1.1156 2.0627 0.3523 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0634 0.0952 -0.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7681 -2.8769 -0.4958 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3158 -0.9978 1.1544 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5486 1.9582 -1.8787 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1455 -0.4240 -1.2429 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4463 -1.1323 0.9887 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3550 0.3439 -0.2837 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8282 0.5862 -0.6215 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4792 1.5286 -0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 -0.2707 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9196 3.2176 0.0914 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0837 -0.6121 0.6057 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5500 3.6824 1.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4379 -0.0936 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0609 -3.8868 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5654 -0.6684 1.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2370 0.2154 0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 0.4258 -1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0773 1.6307 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2912 4.0144 -0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7034 2.9604 -0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9547 -0.4536 1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 -1.6825 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1739 4.5655 1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7787 3.9256 2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1667 2.8890 1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2431 -0.6139 0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5214 0.9800 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5745 -0.2286 -0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6647 -4.7977 0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8777 -3.5845 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1127 -4.0928 -0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4392 -0.5941 2.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3001 -1.4466 1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9111 0.2936 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 8 2 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 12 2 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > 77 > 314.292 > C10H19O7PS > 15415 > 1 > 1 27 110 108 170 56 103 83 122 28 180 106 66 164 72 168 114 31 42 90 127 163 169 76 175 118 136 135 98 5 115 16 53 63 152 79 149 85 43 166 159 173 92 62 113 102 147 23 80 133 68 24 84 54 95 140 47 57 104 148 67 176 82 134 151 49 32 129 155 35 112 58 119 154 128 165 116 150 30 29 73 65 162 13 141 145 55 167 153 124 100 121 10 69 34 174 50 142 146 87 111 60 39 117 171 120 97 6 88 59 101 26 172 156 22 7 17 161 130 182 18 91 126 89 86 96 74 3 131 178 33 70 44 45 81 25 181 143 139 48 77 157 160 179 21 51 40 19 132 41 78 52 94 64 158 4 144 99 137 177 123 46 109 36 107 14 75 105 93 12 11 15 61 38 9 138 37 20 71 8 2 125 > 17 1 -0.48 10 0.29 11 0.06 12 0.66 13 0.66 14 0.28 15 0.28 18 0.28 19 0.28 2 1.49 3 -0.43 4 -0.43 5 -0.55 6 -0.55 7 -0.57 8 -0.7 9 -0.57 > 11 > 3 1 7 acceptor 1 8 acceptor 1 9 acceptor > 19 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00003C3700000001 > 176089 > 15224 > 11357001 24 18408606933090488961 12633257 1 17703523163170304961 12788726 201 18269537399859000699 13140716 1 18268433618822709919 200 152 17240195552248713718 21650355 55 18341051925325943555 23402539 116 18187918526205933310 23557571 272 18412258463083486166 238078 22 18187640370959283278 59755656 520 18196651783555777684 81228 2 18335701611450626277 > 357.62 8.97 4.04 1.37 19.17 0.76 0.02 -1.81 2.97 -6.64 0.69 -1.07 0.29 -0.73 > 650486 > 2295 > 2 5 10 $$$$ 15420 Mrv0541 06191410013D 25 25 0 0 0 0 999 V2000 -4.0156 0.0339 0.6606 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3396 -0.0209 0.2504 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3908 -0.0436 -0.9501 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8006 -0.0058 -0.1986 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0535 -0.0227 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7481 0.0578 0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -1.2208 -0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6977 1.1943 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0516 -1.2015 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0344 1.2138 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7113 0.0157 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1591 -0.8964 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1379 0.8642 0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5797 -0.9345 -1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5893 0.8149 -1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0183 -0.9049 -0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9822 0.8587 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 -0.8087 1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5784 0.9645 1.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 0.0659 0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2091 -2.1736 -0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1785 2.1325 -0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5675 -2.1417 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5428 2.1651 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3239 -0.8818 0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 8 10 2 0 0 0 0 8 22 1 0 0 0 0 9 11 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 M END > 78 > 150.2176 > C10H14O > 15420 > 6 > 1 3 2 4 > 13 1 -0.53 10 -0.15 11 0.08 21 0.15 22 0.15 23 0.15 24 0.15 25 0.45 3 0.14 5 -0.14 7 -0.15 8 -0.15 9 -0.15 > 3 > 3 1 1 donor 1 6 hydrophobe 6 5 7 8 9 10 11 rings > 11 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00003C3C00000001 > 171996 > 15223 > 11132069 177 18343023293576025734 11401426 45 18412260632453121725 12119455 92 17274820225088720925 12251169 10 18410292527755601316 13024252 1 14490189397540387541 13214271 11 17060616719887441933 13897977 58 18338239366319368092 15219456 202 17987805098767328694 16945 1 18338252508845070679 17846911 113 18273215283217366409 200 152 14996279223754188728 20528008 55 18272085011002096452 20645464 45 17989209247866607414 20645477 70 13767918006421491848 20871998 184 18200881784881221951 21119208 17 11455891360465429808 21293036 1 10159697980052649943 22485316 2 14996282535242539336 22926399 37 14477240474653751650 23402539 116 18343011199570573693 23403322 49 12829754195078058736 2748010 2 17976557022111803671 369184 2 18342457032382206231 42 15 18259984851642978450 > 220.51 7.38 1.15 0.87 6.75 0 0 -0.13 -2.73 -0.77 0.06 0.37 0 0.03 > 442691 > 1309 > 2 5 10 $$$$ 155094 Mrv0541 06191410013D 45 47 0 0 1 0 999 V2000 -1.3581 -0.7177 0.0076 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4730 2.2225 0.4613 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 3.1202 0.0045 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9701 -2.5170 0.6628 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5872 -0.9698 -0.6407 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1887 0.3809 0.4148 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7907 1.6661 -0.3084 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5302 0.8105 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0217 -0.4736 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3487 1.9768 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6319 0.0202 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9023 0.9845 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7231 -0.1334 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8072 -1.5882 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1779 -1.4168 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1937 0.0388 0.7877 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5400 -0.0946 1.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0515 -0.1976 -1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9715 0.0750 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8693 -0.4277 0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3808 -0.5307 -1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2897 -0.6457 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2290 -0.3520 -0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9466 -0.2855 -2.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0421 -0.9454 0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0598 0.5120 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4132 2.5023 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8714 1.5814 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3855 -2.5897 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3948 0.9626 1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -0.7422 1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2278 0.0721 2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3566 -0.1245 -2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4508 0.5185 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5728 -0.5157 1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6953 -0.7005 -2.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3747 2.1920 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8849 -2.3128 0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3096 0.1363 -2.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8389 0.3434 -1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2505 -1.2876 -2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6558 -0.7279 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1058 -2.0319 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0607 -0.5414 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7019 -1.0842 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 12 1 0 0 0 0 2 37 1 0 0 0 0 3 10 2 0 0 0 0 4 15 1 0 0 0 0 4 38 1 0 0 0 0 5 22 1 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 29 1 0 0 0 0 16 19 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 17 32 1 0 0 0 0 18 21 2 0 0 0 0 18 33 1 0 0 0 0 19 23 2 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 79 > 340.3698 > C20H20O5 > 155094 > 8 > 1 18 13 15 12 9 8 19 10 3 14 5 17 21 2 11 4 6 20 7 16 > 34 1 -0.36 10 0.42 11 -0.14 12 0.08 13 -0.14 14 -0.15 15 0.08 16 0.28 17 -0.15 18 -0.15 19 -0.29 2 -0.53 20 -0.15 21 -0.15 22 0.08 23 -0.28 24 0.14 25 0.14 29 0.15 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 38 0.45 4 -0.53 45 0.45 5 -0.53 6 0.42 7 0.06 8 0.09 9 0.08 > 36 > 9 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 3 23 24 25 hydrophobe 6 1 6 7 8 9 10 rings 6 11 17 18 20 21 22 rings 6 8 9 12 13 14 15 rings > 25 > 1 > 0 > 0 > 0 > 0 > 1 > 42 > 00025DD600000001 > 714728 > 45701 > 10087517 78 13118274867805953183 10366900 7 18261112967489234712 11963148 33 18334570261373872970 11991303 11 17822016462161155882 12011746 2 18334295378901669130 12166972 35 17748831821607031316 12236239 1 17775566468384814441 12516196 113 18413103966023937881 12596602 18 17131829902233516379 12788726 201 18187639155124784472 13533116 47 17632295718229923040 13540713 5 17974007254789487488 13668630 136 18130785690055010879 13685833 64 16917071049371344398 13862211 1 18411134723718987114 14123256 10 18334011688017349734 14251764 18 10952041260485100025 14347332 77 18198626523930329934 14767858 380 18333739009455291614 14849402 71 17345746538043166352 15142383 8 14045744786012660482 15183329 4 18273219698945186222 15537594 2 18413101762532031639 16087824 20 18266176133744553557 16728300 4 13325472242302727084 17492 89 17977100163882712978 1813 80 18343028770250444965 18222031 100 18412818096973936689 18681886 176 17775278391447452891 19319366 153 18113614573972928602 2 [...truncated...] > 485.14 17.99 1.93 1.18 0.01 1.02 -0.42 -7.26 -5.62 0.79 0.24 0.29 -0.18 -0.36 > 1054253 > 2648 > 2 5 10 $$$$ 15509894 Mrv0541 06191410013D 23 24 0 0 0 0 999 V2000 1.4394 2.8700 0.7277 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4392 -2.8744 0.7088 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.3611 0.0090 -2.8426 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.0881 0.0033 -0.7089 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.5581 -0.0051 1.4639 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7037 -0.0035 0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6144 -0.0021 0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8985 0.0013 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8025 -0.0064 1.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1313 1.2075 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1319 -1.2086 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1922 0.0032 -0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0960 -0.0045 1.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1953 1.2107 -0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1958 -1.2051 -0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2909 0.0002 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7275 0.0045 -1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0797 0.0036 -1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6565 -0.0100 2.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9381 -0.0066 1.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 2.1434 -1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6234 -2.1352 -1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5558 0.0071 -1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 17 2 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 17 23 1 0 0 0 0 M END > 80 > 485.791 > C12H6Br4O > 15509894 > 6 > 1 3 4 5 6 2 > 23 1 -0.11 10 0.11 11 0.11 12 0.11 13 -0.15 14 -0.15 15 -0.15 16 0.11 17 -0.15 18 0.15 19 0.15 2 -0.11 20 0.15 21 0.15 22 0.15 23 0.15 3 -0.11 4 -0.11 5 -0.17 6 0.08 7 0.08 8 -0.15 9 -0.15 > 2 > 7 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 acceptor 6 6 8 9 12 13 16 rings 6 7 10 11 14 15 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00ECA98600000001 > 546899 > 35523 > 10366900 7 18113622287400856173 10498660 4 15936410044135630007 11543360 7 18337945788266949783 12236239 1 17704078378098504998 12730499 353 18187090567948000683 13134695 92 17899944245873585832 13538477 17 16917062295784837965 13764800 53 15357705167025059993 13911987 19 18190203290025094950 14115302 16 16773795926475216285 15210252 30 17603590711649018740 16752209 62 16630241403778170771 16945 1 18410858758852936594 1813 80 17843979052638708662 18186145 218 18411987991469823464 18981168 100 16154532187129444623 19422 9 17703802409048464731 19862831 5 18060137647921319959 20361792 2 18130785612296998328 20510252 161 16370719297628888757 20600515 1 16162381480397014120 20645476 183 18060419149052982455 20645477 70 18334857169246075679 20715895 44 12614959088360480151 21486144 27 18261108629714663985 21634736 98 17489024980373525804 21639500 275 18410571824967615128 22112679 90 17774442651299798618 2255824 54 18272930557166541104 22802520 49 17604709933044238788 231149 [...truncated...] > 367.75 7.46 2.16 1.97 5.47 0 -0.89 0 -2.72 -2.7 0.72 1.38 0 0 > 734778 > 2271 > 2 5 10 $$$$ 15509895 Mrv0541 06191410013D 23 24 0 0 0 0 999 V2000 0.8628 2.8727 0.8571 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8623 -2.8721 0.8590 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.0676 0.0001 -1.6411 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.2735 -0.0013 -1.7241 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1309 0.0006 1.4450 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0603 0.0002 0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2897 -0.0001 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6434 1.2080 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 -1.2081 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2497 -0.0011 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5172 0.0012 1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8428 1.2076 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8427 -1.2083 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4424 -0.0004 -0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4371 -0.0008 -1.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7048 0.0015 0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6648 0.0004 -0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3121 2.1487 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3120 -2.1495 -0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3359 -0.0021 -1.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5541 0.0021 2.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3896 -0.0018 -2.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6528 0.0023 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 14 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 16 2 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 15 17 2 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 M END > 81 > 485.791 > C12H6Br4O > 15509895 > 6 > 1 2 > 23 1 -0.11 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.11 15 -0.15 16 -0.15 17 0.11 18 0.15 19 0.15 2 -0.11 20 0.15 21 0.15 22 0.15 23 0.15 3 -0.11 4 -0.11 5 -0.17 6 0.08 7 0.08 8 0.11 9 0.11 > 2 > 7 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 acceptor 6 6 8 9 12 13 14 rings 6 7 10 11 15 16 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00ECA98700000001 > 524179 > 35523 > 10366900 7 18259699004426496765 10498660 4 16226043375633742909 10764073 3 11762455410084847784 11543360 7 18337092558764663551 11796584 16 15194739900004775268 12236239 1 17561371672701926705 12251169 10 10087633806045774732 12553582 1 18272092668913000162 12730499 353 18113899364631879123 13149001 5 18196387024696907618 13288520 33 15769784528449682044 13911987 19 18262255386325483870 14115302 16 17131261476180948533 14576447 43 17989487416035199830 14993402 34 18131072631828503510 15209294 21 13045946849810043270 15210252 30 17676483921612780821 16752209 62 16844999136028515519 16945 1 18410853261189302682 1813 80 17704082767777056812 18186145 218 18411703222353416992 187816 3 18338813260028411406 19422 9 17417816166399432705 19862831 5 18202561791456076855 200 152 18341614793447996569 20645477 70 18261104120004706571 21634736 98 17987792059035770718 21637258 2 16343702089226017518 22182313 1 17910692174209684928 2255824 54 18272642493425194320 23114952 82 17677608 [...truncated...] > 367.75 8.93 2.16 1.65 3.95 0 0.36 0 6.57 -1.74 -1.08 0.63 0 0 > 734486 > 2276 > 2 5 10 $$$$ 15509897 Mrv0541 06191410013D 23 24 0 0 0 0 999 V2000 1.0548 0.9772 -2.8715 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0535 0.9709 2.8732 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.1004 -1.7748 -0.0022 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.3423 -2.9750 -0.0021 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.2825 -1.1462 -0.0021 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0980 1.6199 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2442 0.8428 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1019 0.9773 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8055 0.4630 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8051 0.4606 1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1473 -0.4168 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2865 1.7138 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9596 -0.3204 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9592 -0.3229 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5365 -0.7133 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3775 -1.0746 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5165 1.0562 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5621 -0.3379 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2569 -1.0371 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2568 2.7999 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4114 -0.6260 -2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4107 -0.6305 2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4275 1.6496 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 12 17 2 0 0 0 0 12 20 1 0 0 0 0 13 15 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 M END > 82 > 564.688 > C12H5Br5O > 15509897 > 6 > 1 3 4 5 6 2 > 23 1 -0.11 10 0.11 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.11 16 0.11 17 -0.15 18 0.11 19 0.15 2 -0.11 20 0.15 21 0.15 22 0.15 23 0.15 3 -0.11 4 -0.11 5 -0.11 6 -0.17 7 0.08 8 0.08 9 0.11 > 2 > 8 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 acceptor 6 7 9 10 13 14 15 rings 6 8 11 12 16 17 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00ECA98900000001 > 555546 > 40599 > 10366900 7 17703791452644784965 10465860 250 17774436080105200800 11471102 22 16343702106332175944 11578080 2 17316161909686341644 11582403 64 16331808602923783657 11796584 16 18197215845821384454 12236239 1 17821732710497297980 12403259 327 17917990598470576227 12507560 18 17774438257315977713 12553582 1 16805600343901170480 12633257 1 17060340763949325607 13134695 92 17060326423396286408 13862211 1 18340486768535214463 14115302 16 18260551164429192047 14294032 229 17971745568484470117 15210252 30 12757145766588533286 16752209 62 18261096475352634313 16945 1 18338516335310895680 17804303 29 18343018878476246033 1813 80 17603586284059247910 18186145 218 15719684216152395212 19049666 15 17416695639391481193 19862831 5 17022903471102152419 20600515 1 18059023786961347512 20645476 183 17168145672014338595 21634736 98 17604157033272078898 21637258 2 18335129852920434610 2255824 54 16733265754384544620 23175994 123 17275103886404394824 23184049 59 15626215793674471864 2323 [...truncated...] > 394.27 8.79 2.2 2.06 2.11 1.31 0.01 5.46 -0.01 1.06 -0.01 -1.92 -1.16 -0.01 > 776245 > 2478 > 2 5 10 $$$$ 155166 Mrv0541 06191410013D 23 24 0 0 0 0 999 V2000 1.6934 -2.5514 -2.1429 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.6916 2.5514 -2.1429 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9592 2.4708 1.9230 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.9573 -2.4708 1.9230 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.1725 -0.1707 1.5956 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.1706 0.1706 1.5957 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0009 0.0000 -1.5442 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1663 -0.0430 -0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1821 0.0436 -0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0581 -1.1073 -0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0563 1.1071 -0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4589 1.0080 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4571 -1.0080 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6432 0.9947 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6414 -0.9948 0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2426 -1.1205 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2406 1.1205 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5352 -0.0695 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5333 0.0694 0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7699 1.8438 0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7665 -1.8419 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9364 -1.9520 -0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9344 1.9520 -0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 M END > 83 > 643.584 > C12H4Br6O > 155166 > 6 > 1 2 7 4 8 9 10 3 6 5 > 23 1 -0.11 10 0.11 11 0.11 12 -0.15 13 -0.15 14 0.11 15 0.11 16 -0.15 17 -0.15 18 0.11 19 0.11 2 -0.11 20 0.15 21 0.15 22 0.15 23 0.15 3 -0.11 4 -0.11 5 -0.11 6 -0.11 7 -0.17 8 0.08 9 0.08 > 2 > 9 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 hydrophobe 1 7 acceptor 6 8 10 12 14 16 18 rings 6 9 11 13 15 17 19 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00025E1E00000001 > 561189 > 45676 > 10366900 7 18411418410097433590 1100329 8 14879752311084679346 11582403 64 17182433717668430644 11640471 11 15770058332440663633 12236239 1 15719397213251886541 12363563 72 17677620937290039083 12553582 1 17531539770947259499 12633257 1 18410855485897966240 12788726 201 17168726153718411013 13009979 54 16370732491441153110 13083527 12 17469322999357086571 13294875 104 16965167840534164301 13583140 156 18117249563655640312 14022347 108 17460063767142026391 14178342 30 17459185175161414430 14576447 43 13190334661009099840 15238133 3 18059591152056707928 15342168 16 17489589012585210009 15653759 3 18334855004666551688 16752209 62 17095239194891090583 1813 80 14851885786502227682 18219364 16 18058996354967927900 19049666 15 18050285868932923876 19784866 240 14996285799201523547 20157964 124 17632017455956944385 20361792 2 14851601102572673046 20600515 1 18041289807119666909 20715895 44 15693807012930627393 21475661 188 17843412791218484193 21650355 55 17895192229553705989 [...truncated...] > 420.8 9.18 2.69 2.36 0.02 0 0.28 0 -6.85 0 0.5 0 0 3.18 > 816471 > 2685 > 2 5 10 $$$$ 15530 Mrv0541 06191410013D 14 14 0 0 0 0 999 V2000 1.7485 -3.0514 -0.0002 I 0 0 0 0 0 0 0 0 0 0 0 0 1.7489 3.0514 -0.0001 I 0 0 0 0 0 0 0 0 0 0 0 0 2.8222 -0.0002 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9245 0.0001 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4563 -0.0001 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3337 0.0000 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7587 -1.2080 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7588 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6363 -1.2079 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6361 1.2079 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7627 0.0001 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1886 -2.1458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1884 2.1460 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1308 0.9223 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 4 11 3 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 M END > 84 > 370.9138 > C7H3I2NO > 15530 > 4 > 1 > 14 1 -0.08 10 -0.15 11 0.48 12 0.15 13 0.15 14 0.45 2 -0.08 3 -0.53 4 -0.56 5 0.08 6 0.07 7 0.08 8 0.08 9 -0.15 > 0 > 5 1 1 hydrophobe 1 2 hydrophobe 1 3 donor 1 4 acceptor 6 5 6 7 8 9 10 rings > 11 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00003CAA00000001 > 222005 > 25371 > 1 1 18338234971976668903 13380535 76 18051970625900656148 13380536 305 18338804523537696484 14325111 11 18266741475097076289 14817 1 11754602491679692796 161256 15 18195808470916654214 16945 1 18410575089000244229 19021347 4 17834111222914193976 193761 8 17762336916640405356 20511035 2 17825959388076931674 20588541 1 18334299759784304082 20645476 183 17681848628286704620 20645477 70 18408314502475132599 20871998 184 16542440280472686140 20871998 22 18053383193273433566 21040471 1 17978510067794549860 21524375 3 17901657490594521105 2334 1 17978229692244752640 23530152 11 18122628520008478190 23552423 10 18340766035112264271 241688 4 17905892478761481352 2748010 2 18047761678056413374 7364860 26 18411419513988398464 81228 2 17401763025818855016 > 239.4 4.11 3.69 0.66 4.46 0 0 0 0 -3.99 0 -0.1 0 0 > 458533 > 1517 > 2 5 10 $$$$ 15531 Mrv0541 06191410013D 14 14 0 0 0 0 999 V2000 1.6820 -2.8723 0.0001 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6843 2.8715 0.0001 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8363 0.0002 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9099 0.0010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4709 -0.0006 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 0.0002 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 -1.2084 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7737 1.2077 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6219 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 1.2079 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7480 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1693 -2.1486 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1681 2.1490 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1441 0.9230 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 4 11 3 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 M END > 85 > 276.913 > C7H3Br2NO > 15531 > 4 > 1 > 14 1 -0.11 10 -0.15 11 0.48 12 0.15 13 0.15 14 0.45 2 -0.11 3 -0.53 4 -0.56 5 0.08 6 0.07 7 0.11 8 0.11 9 -0.15 > 0 > 5 1 1 hydrophobe 1 2 hydrophobe 1 3 donor 1 4 acceptor 6 5 6 7 8 9 10 rings > 11 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00003CAB00000001 > 202087 > 25371 > 1 1 18338233872475584135 12423570 1 8281482629535242652 13380535 76 18051970621621474132 13380536 305 18338804523537689980 14325111 11 18266740371311554245 14817 1 17117771245601760566 161256 15 18196372524671350398 16945 1 18410856564003328645 19021347 4 17906168812636036136 193761 8 17834395614442749828 20201158 50 18334858303370311667 20511035 2 17898579932041926634 20588541 1 18334299759789572338 20645477 70 18409160022648318343 20871998 22 18053947242722645462 21040471 1 17978228592838931712 2334 1 17978511167216188544 23552423 10 18340484560167182623 241688 4 17905892478761481360 2748010 2 18048323528471826654 7364860 26 18411699885132140288 81228 2 17402045595980571136 > 227.41 4.06 3.08 0.63 4.16 0 0 -0.01 0 -3.08 0 -0.05 0 0 > 449328 > 1404 > 2 5 10 $$$$ 156224 Mrv0541 06191410013D 40 42 0 0 1 0 999 V2000 5.4117 -1.3671 0.4126 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6902 -0.8362 0.9521 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3408 0.1646 -0.6831 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4197 1.2230 0.1932 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5747 -1.1106 -0.7267 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8139 0.6732 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8998 -0.6196 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4051 2.6142 -0.4446 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7849 -0.1051 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6911 -1.6860 -2.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9275 1.2907 0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1008 -1.3191 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0014 3.1798 -0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8404 0.1671 -1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0384 -0.6231 1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2258 -0.7001 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1396 0.5995 0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1534 -0.0788 -0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3513 -0.8693 1.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4089 -0.5970 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3838 0.5583 -1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 1.2717 1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2065 -1.8878 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 2.5978 -1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0162 3.3027 0.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2972 -1.9612 -2.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1374 -0.9657 -2.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 -2.5873 -2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8659 2.2907 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1658 -2.3336 -0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5964 2.6925 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5208 3.0904 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9593 4.2436 -0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6582 0.5652 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2264 -0.8407 1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0124 1.0808 1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9729 0.1341 -1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5371 -1.2730 2.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -0.7933 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6816 -1.1928 1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 39 1 0 0 0 0 2 20 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 17 2 0 0 0 0 11 29 1 0 0 0 0 12 16 2 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 15 19 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 M END > 86 > 268.3502 > C18H20O2 > 156224 > 6 > 3 14 9 10 6 4 11 13 7 1 12 5 2 8 > 26 1 -0.53 11 -0.15 12 -0.15 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.08 29 0.15 3 0.14 30 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 0.14 40 0.45 5 0.14 6 -0.14 7 -0.14 9 -0.14 > 26 > 6 1 1 donor 1 13 hydrophobe 1 2 donor 5 3 4 5 6 7 rings 6 6 7 11 12 16 17 rings 6 9 14 15 18 19 20 rings > 20 > 0 > 3 > 0 > 0 > 0 > 1 > 18 > 0002624000000003 > 592262 > 3052 > 10465860 250 18113615681540675281 10688039 33 18187364324700142869 10906281 52 18338531754634041133 11796584 16 16950280719714170803 12236239 1 16988560221351069543 12251169 10 18131914866504941710 12363563 72 18259995876639359049 12633257 1 18262252122108147419 13134695 92 18338233876987452773 13140716 1 18129091389760038990 13544653 18 18334572451531659205 14115302 16 16805612498790551971 14252887 29 18341900675156397234 14386348 63 18259985976528888147 14787075 74 17751081516817805400 14790565 3 17615971449291691268 15238133 3 18187942629520116237 15309172 13 17917988373883056982 15885798 251 18261114075633157057 16945 1 18411417328256298324 17349148 13 18131353059313533999 17357779 13 18338220596895722413 17804303 29 17458343074404571627 1813 80 18270697397490075276 200 152 17988916782712066983 20261772 1 18201995551694947926 20600515 1 17968108516302883805 20739085 24 18342749528271852784 21033648 29 18200857531232420201 21041028 32 18409733967322690221 21267235 [...truncated...] > 399.85 9.34 2.2 1.32 2 2 0.26 -3.94 -3.64 -0.64 0.6 0.59 -0.45 0.9 > 866442 > 2215 > 2 5 10 $$$$ 15625 Mrv0541 06191410013D 22 24 0 0 0 0 999 V2000 5.0379 1.6173 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0378 -1.6174 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0376 1.6176 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0379 -1.6174 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 1.4269 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -1.4269 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1616 0.6971 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1616 -0.6971 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1617 0.6970 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1616 -0.6970 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3668 1.3984 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3668 -1.3984 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3668 1.3984 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3668 -1.3985 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 0.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 -0.6980 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5734 0.6980 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5734 -0.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3559 2.4859 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3560 -2.4858 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3558 2.4858 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3559 -2.4859 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 M END > 87 > 321.971 > C12H4Cl4O2 > 15625 > 6 > 1 > 22 1 -0.18 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.18 16 0.18 17 0.18 18 0.18 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 5 -0.17 6 -0.17 7 0.08 8 0.08 9 0.08 > 4 > 5 1 5 acceptor 1 6 acceptor 6 5 6 7 8 9 10 rings 6 7 8 11 12 15 16 rings 6 9 10 13 14 17 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00003D0900000001 > 490377 > 25449 > 10014705 185 18333447625989334109 10062212 137 18412818080173940343 10608611 8 18410571790423526656 11471102 20 18411416207190686724 11806522 49 18336827588730105615 12032990 46 18410857663446482083 12107183 9 17834113039574500065 12236239 1 18410855460128161797 12403259 226 18410568491888922660 12507560 40 18411138056091336711 13073987 5 18410575101858779123 13167823 11 18410571786128520390 13288520 33 18412264999728278734 15196674 1 18410575084663078913 15442244 35 18267022748099379010 15536298 74 18413389839289551238 17804303 29 18412266120682834541 17834072 33 18341894112356451438 1813 80 17022903454122782892 18186145 218 17822286873000444094 200 152 18131066048028708439 20510252 161 18343867710116949793 20645477 70 18413672396656517254 21267235 1 18410864256221664707 21452121 103 18343010130371838320 221490 88 18336272331163461770 23402539 116 18342450426870211199 23402655 69 18342736316751659109 23463225 33 18408886234976966324 23557571 272 18201448011825585399 [...truncated...] > 366.17 11.27 2.08 0.62 0 0 0 0 0 0 0 0 0 0 > 780059 > 2073 > 2 5 10 $$$$ 15730 Mrv0541 06191410013D 37 37 0 0 0 0 999 V2000 -6.0370 -1.1017 -0.3249 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7459 -0.2054 -0.0142 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5895 0.7607 0.2615 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1267 0.4257 0.1766 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1836 0.2092 0.0050 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2402 -0.5550 -0.1982 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9305 1.1997 0.3523 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6216 0.0613 0.0225 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2953 0.5842 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7308 -0.9219 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9309 0.6873 -1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8915 -0.0738 1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1937 0.1186 -1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1542 -0.6425 1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8053 -0.5463 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6484 -1.0786 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6571 -0.5731 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7260 1.6587 -0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6549 1.0905 1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2086 1.3260 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2421 0.7405 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1014 -0.0860 -1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0562 -0.7089 0.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1330 -0.8515 -1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1444 -1.4654 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8191 1.5434 1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8417 2.0986 -0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7323 0.9582 -0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7275 0.3744 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6728 -1.2329 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7096 -0.4602 -0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6678 -1.8162 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4619 1.2015 -1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3917 -0.1555 2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6901 0.2000 -2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6252 -1.1598 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3367 -0.9401 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 14 2 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 M END > 88 > 206.3239 > C14H22O > 15730 > 8 > 1 33 45 14 12 55 54 41 31 47 18 10 36 7 42 43 46 50 44 52 39 3 19 13 38 37 11 8 16 57 9 23 27 34 6 32 5 4 26 28 48 56 17 2 24 21 25 40 15 61 35 60 59 58 49 51 20 29 30 53 22 > 13 1 -0.53 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.08 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 7 0.14 9 -0.14 > 7 > 3 1 1 donor 1 10 hydrophobe 6 9 11 12 13 14 15 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00003D7200000001 > 172654 > 15223 > 10968037 39 16298386868454126819 11089746 13 13912327893604373038 11315181 36 17313109656664076388 12091667 2 18202565055837112520 12714333 28 13479133497546561312 13288520 33 18342175574981042485 13668630 136 18411420613785291742 13964095 4 17821442444297545557 1420 363 18343303665416047670 14251718 22 17676488345992486320 14251764 18 13614234902014064780 14350574 20 18411417332055555712 14729087 3 7925914768596306486 14849402 71 15840973599355694426 15048467 5 10809342243923824854 15183329 4 15285635482965280720 15348495 7 12678881460156613790 15501527 16 10664100047676066240 15716309 27 17418374692794988982 17093844 174 17274819125698581457 17834072 8 15719391741664024518 17834076 25 12396299262024623120 17844677 252 18343024389283985208 17870717 6 17530969077162373003 19489759 90 16877661253543120036 200 152 18412823586284967217 20281389 69 9943808876782646674 20645477 56 10519985950173900016 21130983 4 10519981574477853570 21150785 3 17603307068446052014 22224240 [...truncated...] > 302.82 18.63 1.01 1 28.98 0 0.01 -4.22 -6.01 -1.02 0.01 -0.48 0.01 0.61 > 593344 > 1828 > 2 5 10 $$$$ 15731 Mrv0541 06191410013D 24 25 0 0 0 0 999 V2000 -0.8728 1.6639 -1.4679 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8728 -1.6640 -1.4679 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 -0.0307 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7239 0.0307 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4745 0.7848 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 -0.7848 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3662 -0.9202 1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3662 0.9202 1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8673 0.7109 -0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8672 -0.7109 -0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7591 -0.9940 1.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7591 0.9939 1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5096 -0.1784 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5096 0.1785 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7973 -1.5639 1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7974 1.5639 1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4654 1.3401 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4654 -1.3401 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2594 -1.6865 1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2593 1.6865 1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5941 -0.2359 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5941 0.2360 0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5560 2.1389 -1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5561 -2.1389 -1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 23 1 0 0 0 0 2 6 1 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > 89 > 186.2066 > C12H10O2 > 15731 > 4 > 1 3 6 2 5 4 > 22 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.45 24 0.45 5 0.08 6 0.08 7 -0.15 8 -0.15 9 -0.15 > 1 > 4 1 1 donor 1 2 donor 6 3 5 7 9 11 13 rings 6 4 6 8 10 12 14 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 00003D7300000001 > 439083 > 20297 > 10219947 1 17988926682231941152 107287 299 18272657856818630694 10857977 72 18186803608065775089 11031198 65 17989208165761870816 11471102 20 17846498114791256960 12035759 4 13654773401418466126 12932764 1 18411697690467434994 13538477 17 16298109804245266627 13581323 91 17385720296423651555 13839132 238 17970054544145971788 14115302 16 15792018938844785987 14993402 34 14836404731132944041 15219456 202 18412825772133001624 15279307 12 15769773550386614991 15309172 13 17989487454573763138 15775835 57 15698004049822527802 16945 1 18410856589704560770 17844478 74 18411985753813175441 18175812 5 18410856593999527983 19049666 15 18194682562050261073 200 152 17203321209149454287 20201158 50 18342460313579153163 20279233 1 18410572890040461267 204376 136 17774149249520582456 20645464 45 18408602565519822515 20645477 70 17774719749557141815 21639500 275 17489011760448540152 22802520 49 18191871110849705951 232386 152 17095809922566230163 23402539 116 18113606898485626927 2355 [...truncated...] > 276.37 5.56 1.34 1.32 0 0 -0.08 0 0.74 0 -0.29 0 0 1.18 > 605813 > 1496 > 2 5 10 $$$$ 15787 Mrv0541 06191410013D 25 26 0 0 0 0 999 V2000 2.6070 -2.3928 1.4596 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2594 2.1190 0.1844 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6488 -1.4330 -0.6082 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3220 0.4986 -0.5076 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.5988 1.3854 1.3659 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4085 0.7082 0.3268 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5868 -0.9098 -0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7438 -0.6101 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6174 -1.1309 -1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8229 -0.1529 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1199 0.1615 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8839 -0.5952 -1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0895 0.3827 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7133 -0.9483 0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8332 0.5498 -1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8061 -0.1009 0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9258 1.3971 -0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9123 1.0718 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4388 -1.7195 -2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0448 0.0204 1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6625 -0.7877 -1.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2379 0.9639 1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0790 0.8103 -1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5762 -0.3533 1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9967 2.3064 -1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 18 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 10 13 2 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 23 1 0 0 0 0 16 18 2 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 M CHG 2 4 -1 6 1 M END > 90 > 284.095 > C12H7Cl2NO3 > 15787 > 6 > 1 2 5 6 3 4 7 > 25 1 -0.18 10 -0.15 11 0.13 12 -0.15 13 -0.15 14 0.18 15 -0.15 16 -0.15 17 -0.15 18 0.18 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.17 4 -0.52 5 -0.52 6 0.91 7 0.08 8 0.08 9 -0.15 > 3 > 6 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 6 7 9 10 11 12 13 rings 6 8 14 15 16 17 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00003DAB00000001 > 589573 > 30528 > 10498660 4 17203331121517443808 11046707 91 11314296265761821118 11089746 13 18273208725366944228 11543360 7 12031205300908930491 11640471 11 18341336677373068844 12236239 1 18342171176375511758 12403814 3 18408600345338481965 12633257 1 16298668399191877656 12670546 56 18114740422217882657 12892183 10 17967538934904165201 13533116 47 17750234712502483979 13583140 156 18261396697650602259 13675066 3 16805325466236903967 1420 369 11241961590604702048 14251764 38 18120367653772824813 14252887 29 16950279577321252938 14739800 52 17774139315398533448 15188451 53 15285929134301013273 15342168 16 18115031917094858428 15527383 91 18114458964711354050 15775835 57 18342176695709011452 1813 80 17978794511264250774 18186145 218 18261109651553182542 19049666 15 16444730667667816838 20157964 124 18187640280896416687 20715895 44 17836643020848594793 20871999 31 16558463192914835303 21503847 285 18410015408113138074 21618674 25 17968094244047424898 23048698 100 18410573963850915530 [...truncated...] > 351.58 10.27 1.88 1.29 4.39 0.5 0.01 -6.06 2.05 -2.3 0.45 0.53 0.12 -1.27 > 74354 > 1996 > 2 5 10 $$$$ 15788 Mrv0541 06191410013D 25 26 0 0 0 0 999 V2000 1.5624 0.8471 -2.7191 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5620 0.8476 2.7190 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3130 -1.8965 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5702 1.5729 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4612 -0.1632 0.0011 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.4934 -2.1335 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4315 -0.8803 0.0003 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6518 0.9734 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6881 0.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8099 1.7511 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7464 -0.4184 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2355 0.3552 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2352 0.3553 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1570 -0.2543 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0624 1.1373 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9991 -1.0322 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3613 -0.4685 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3610 -0.4684 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9240 -0.8802 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7416 2.8355 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1074 -1.0875 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9428 1.7748 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0355 -2.1187 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8013 -0.7907 -2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8009 -0.7907 2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 19 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 16 2 0 0 0 0 11 21 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 19 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 M CHG 2 5 -1 7 1 M END > 91 > 318.54 > C12H6Cl3NO3 > 15788 > 6 > 1 2 > 25 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 0.18 14 0.13 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.18 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.18 4 -0.17 5 -0.52 6 -0.52 7 0.91 8 0.08 9 0.08 > 3 > 6 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 6 8 10 11 14 15 16 rings 6 9 12 13 17 18 19 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00003DAC00000001 > 627185 > 30528 > 11471102 22 16271641196790511544 11543360 7 15430314802131669923 11578080 2 17460283682094813940 11796584 16 18196934366718531038 12236239 1 17821732702039303652 12251169 10 16272204202109002916 12403814 3 13398632728091582403 12616999 72 14562522981697212048 12633257 1 16845283969073786598 13140716 1 15697133271410897494 13288520 33 18411139091447564926 13583140 156 17774143609600866268 14115302 16 18040439931353497535 14252887 29 16128383636194784470 14289901 80 15338843109791453263 14294032 229 17899408689802971141 14341114 328 11959723846442494062 14576447 43 17530683187070136370 15210252 30 12324238352124984846 16752209 62 18187071846232887009 17804303 29 18272087175628749016 1813 80 17676771955647363606 18186145 218 16081368596237287621 18915474 69 18040721415120641935 19862831 5 17167581600483401283 200 152 16515681126289303165 20600515 1 18057613057919663808 20645477 70 14490463154112896616 21637258 2 18262509304802962130 2255824 54 16732984266728647372 226460 [...truncated...] > 374.03 9.65 1.81 1.68 5.12 0 -0.34 0 -6.24 -2.05 0.78 0.56 0 0 > 784364 > 2148 > 2 5 10 $$$$ 158629 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 -0.8952 -0.0037 2.5336 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5097 -2.9151 -0.0268 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5093 2.9153 -0.0200 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.2457 -0.0030 2.1511 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2744 0.0001 0.0995 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.5046 0.0018 -1.0083 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.5859 0.0004 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8626 0.0004 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2765 1.2082 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2766 -1.2077 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6973 -0.0011 0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4132 0.0020 -1.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6681 -1.2079 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6679 1.2082 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0825 -0.0009 0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7983 0.0022 -1.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3639 0.0002 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6329 0.0008 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7273 2.1472 -0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7274 -2.1467 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7802 0.0032 -2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2047 0.0035 -2.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 13 2 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 21 1 0 0 0 0 13 17 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 M END > 92 > 627.584 > C12H4Br6 > 158629 > 6 > 1 > 20 1 -0.11 10 -0.15 11 0.11 12 -0.15 13 0.11 14 0.11 15 0.11 16 -0.15 17 0.11 18 0.11 19 0.15 2 -0.11 20 0.15 21 0.15 22 0.15 3 -0.11 4 -0.11 5 -0.11 6 -0.11 9 -0.15 > 1 > 8 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 hydrophobe 6 7 9 10 13 14 17 rings 6 8 11 12 15 16 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00026BA500000001 > 572331 > 40601 > 10366900 7 18041002830162885308 11132069 177 16153423957187601229 11471102 20 18409727370426334380 11582403 64 16597529987474129860 12236239 1 17704070694106639463 12403259 415 17676492782108491513 12403814 3 17988650666633742529 12553582 1 18196939864387784230 12670546 56 17775281642742834137 13009979 54 17416691250293808778 13140716 1 18266456697743845130 13544592 145 17676490497502433579 13583140 156 18342741866376731281 14386348 63 17675927581618437879 15219456 202 17967532410469028021 15842332 3 17847056701026244327 16945 1 18410853261843371670 1813 80 17986684658212617758 18186145 218 18341334495793725468 18915476 22 18334300893977248306 19049666 15 17604422986126231488 200 152 18271800212037119015 20279233 1 17748827401536920415 20600515 1 16226050002367321766 20645477 70 18335693897695014262 21065201 7 16226043370890362699 21267235 1 16271928250597346159 2255824 54 18343021090938577398 23175994 123 18114184111883240932 23402539 116 15864069892583789987 2352611 [...truncated...] > 406.09 10.61 2.07 1.82 2.75 0 -0.98 0 0.69 -4.46 0.07 2.87 0 0.01 > 788599 > 2487 > 2 5 10 $$$$ 15910 Mrv0541 06191410013D 14 14 0 0 0 0 999 V2000 -0.0004 -2.8737 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7252 1.8227 -0.0011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7249 1.8228 -0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.4032 0.0021 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4500 -1.7306 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4497 -1.7311 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 -0.4319 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 -0.4321 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -1.1294 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 0.9628 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2078 0.9629 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 1.6604 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4526 -1.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4525 -1.1532 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 3 0 0 0 0 6 14 3 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 M END > 93 > 265.911 > C8Cl4N2 > 15910 > 4 > 1 > 14 1 -0.18 10 0.18 11 0.18 12 0.18 13 0.48 14 0.48 2 -0.18 3 -0.18 4 -0.18 5 -0.56 6 -0.56 7 0.07 8 0.07 9 0.18 > 0 > 3 1 5 acceptor 1 6 acceptor 6 7 8 9 10 11 12 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00003E2600000001 > 312058 > 15223 > 10967382 1 18122625221457647013 12423570 1 12325970035535055896 13140716 1 18411139091178695792 13380535 76 18051688837454727431 14817 1 11439504956066126721 16945 1 18410856568229925538 193761 8 18410573985151769445 20588541 1 18120656000443085274 20871998 184 18201434714612417182 21501502 16 18410579487004758701 2334 1 18410856593999722829 23463225 33 18409731746391327850 23526114 1 18410575093269026228 23552423 10 18333450932517747606 23559900 14 18126281944752517686 241688 4 18410575054598451136 2748010 2 18410852161593466940 54173680 148 18266179435333739483 7364860 26 18196372747888148504 > 285.63 4.37 3.66 0.62 0 1.03 0 -1.31 0 0 0 0 0.03 0 > 571837 > 1624 > 2 5 10 $$$$ 15939 Mrv0541 06191410013D 28 29 0 0 0 0 999 V2000 3.4533 0.0007 -0.0001 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.4534 0.0008 0.0002 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7232 -0.0016 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7232 -0.0016 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4191 1.1622 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4191 1.1621 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 -1.1642 0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4212 -1.1641 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8064 1.1341 -0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8064 1.1340 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8084 -1.1337 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8084 -1.1337 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9133 0.0024 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9133 0.0024 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9299 2.0901 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9299 2.0893 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 -2.0920 0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9330 -2.0925 -0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4053 2.0056 -0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4052 2.0027 0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4087 -2.0013 0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4087 -2.0042 -0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2821 -0.9926 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2796 0.7207 -0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2436 0.2810 1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2793 0.9968 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2809 -0.7194 -0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2453 -0.2693 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 10 2 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 11 2 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M CHG 2 1 1 2 1 M END > 94 > 186.253 > C12H14N2 > 15939 > 4 > 1 2 > 20 1 -0.21 10 0.21 11 0.21 12 0.21 13 0.49 14 0.49 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.21 20 0.15 21 0.15 22 0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.21 > 1 > 2 6 1 3 5 7 9 11 rings 6 2 4 6 8 10 12 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00003E4300000001 > 519161 > 10149 > 11401426 45 18410006654732327552 11471102 20 18334292067692847998 12236239 1 18410856559639789579 12251169 10 18410573985151451188 13221675 6 18410576184174849606 13380535 76 18410858758663532327 14144814 61 18410575058893275234 14325111 11 18410856551076371665 15442244 35 18194683657546639410 15536298 74 18342176665881532710 15775835 57 18410859858174718372 16945 1 18410856559639789574 17802600 8 18410569587105381761 18186145 218 17822282526403798303 18522853 276 18413669114816030912 200 152 18341889701778368805 20510252 161 17988647329069581185 20645477 70 18262513689226248939 21119208 17 18410856568229724197 21267235 1 18410865355733039139 23402539 116 17988636389903890133 23402655 69 18408881806865853253 23463225 33 18410292484436663270 23557571 272 17489314053015826208 23559900 14 18130503128488373984 26918003 58 17968097538376894667 3312278 4 18410294743879812787 3545911 37 18410856559650456038 42 15 18334577940652759651 474 4 17822860917160742620 5104073 3 1841 [...truncated...] > 278.15 8.52 1.39 0.66 0 0 0 -0.01 0 0 0 0 0 -0.44 > 598968 > 1543 > 2 5 10 $$$$ 15965 Mrv0541 06191410013D 16 16 0 0 0 0 999 V2000 -1.3908 -2.4385 -0.0933 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5281 -0.1317 -0.0093 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 2.7153 0.1369 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7725 1.2146 -0.9987 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1333 0.0323 0.9088 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1815 1.3644 0.0837 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6163 -2.4390 -0.1105 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0130 -1.1595 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3726 -1.0428 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9156 0.2303 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8019 -0.0158 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1616 1.2114 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3546 0.4591 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6243 -2.5205 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0376 -3.2675 -0.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7418 1.3645 -0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 13 2 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 M END > 95 > 241.459 > C6H3Cl3N2O2 > 15965 > 4 > 1 2 > 16 1 -0.18 10 0.4 11 0.18 12 0.49 13 0.63 14 0.4 15 0.4 16 0.5 2 -0.18 3 -0.18 4 -0.65 5 -0.57 6 -0.62 7 -0.9 8 0.1 9 0.18 > 1 > 7 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 3 4 5 13 anion 6 6 8 9 10 11 12 rings > 13 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00003E5D00000001 > 462344 > 35582 > 1 1 18411139164319642724 10967382 1 18411419475502575818 11132069 177 18411127035854160314 11206711 2 18266462203122110366 11471102 20 18266456495569535493 12423570 1 14600002438528181566 13140716 1 18339923843602017312 13380535 21 18194976368084164088 13380535 76 18411695487112529190 14614273 12 18047739683803249357 14911166 2 18412263913380959036 16945 1 18411980243501840976 193761 8 18123188167358837066 20588541 1 18410296874188697310 21501502 16 18195810901698981328 2334 1 18051410965944768688 23402655 69 18123170335240687413 23526114 1 18266739271673468956 23552423 10 18191864737403153078 23559900 14 18271816739994596308 241688 4 17763468313941772488 25 1 17901093123808327181 2748010 2 18195246843712679932 5084963 1 17986115338384670674 5255222 1 18408884052975298453 528886 8 18412539916574602642 53812653 166 18341894099793290034 63268167 104 18340767022806880395 81228 2 17257933126787909688 > 251.44 4.43 2.67 0.71 0.06 0.46 0.01 -0.99 -0.15 0.58 0.14 -0.27 -0.11 0.21 > 505562 > 150 > 2 5 10 $$$$ 16034 Mrv0541 06191410013D 20 20 0 0 0 0 999 V2000 0.7508 -0.0010 -0.9393 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4609 0.0031 1.2748 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9958 -0.0008 -0.4649 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5366 -0.0005 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1966 1.2076 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1963 -1.2084 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 1.2081 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5158 -1.2080 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1755 0.0003 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7267 -0.0002 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2025 -0.0001 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6887 2.1521 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6883 -2.1533 -0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0298 2.1487 0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0295 -2.1484 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2028 0.0005 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0866 -0.0010 -1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7875 -0.8832 0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9769 -0.0149 1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7722 0.8991 0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 M END > 96 > 151.1626 > C8H9NO2 > 16034 > 6 > 1 9 6 10 11 2 5 8 13 7 12 3 4 > 17 1 -0.23 10 0.78 11 0.3 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 17 0.37 2 -0.57 3 -0.73 4 0.08 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > 3 > 3 1 2 acceptor 1 3 donor 6 4 5 6 7 8 9 rings > 11 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00003EA200000001 > 267787 > 15223 > 10857977 72 18342175600597820033 11062470 55 9943806686016691570 124424 183 17703505511107873202 12932764 1 17603576426808486540 13024252 1 14923943440621627245 14325111 11 18412265004191784734 15219456 202 17988371359908511094 15775835 57 18336829693253453505 190213 19 17894631452658447094 19422 9 17968101927770297206 20645464 45 17918278649157897879 20871998 184 18272096053737976959 23402539 116 18272925034371387751 369184 2 18413666907482149135 75552 356 18408325505621798799 > 209.66 6 1.16 0.86 5.44 0 -0.08 0 -0.96 -1.03 0.03 0.2 0 0 > 429482 > 1195 > 2 5 10 $$$$ 16115 Mrv0541 06191410013D 35 36 0 0 0 0 999 V2000 6.0569 -2.4359 -0.5658 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0485 1.7455 0.3961 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3917 -1.6584 0.8311 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2922 0.3984 -0.2517 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3183 -0.7978 -0.1212 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9278 0.7432 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7382 1.4144 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4615 1.9323 -0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0928 -0.1183 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 2.2705 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2507 0.2199 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9440 -0.7481 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9940 0.7595 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1645 -1.9246 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9797 0.2773 -0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8736 -0.0445 -0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0342 0.6040 1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8257 -1.0379 -1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9865 -0.3893 0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8823 -1.2103 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1196 2.6060 -1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3830 -1.0552 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8270 1.0870 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2560 3.2022 -0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8901 -0.4536 1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5791 -2.3695 -0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9747 -1.5613 0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5963 -2.6845 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8776 1.2152 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5208 0.3738 -1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0442 0.0567 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0741 0.0851 -1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1160 1.2421 1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7347 -1.6670 -2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 -0.5122 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 3 12 2 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 23 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 9 11 2 0 0 0 0 9 22 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 M END > 97 > 290.745 > C15H15ClN2O2 > 16115 > 8 > 1 13 11 9 10 2 16 4 3 15 14 12 17 18 7 6 5 8 19 20 > 29 1 -0.18 10 -0.15 11 -0.15 12 0.69 13 0.08 14 0.3 15 0.3 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.17 20 0.18 21 0.15 22 0.15 23 0.37 24 0.15 25 0.15 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.55 5 -0.66 6 0.12 7 0.08 8 -0.15 9 -0.15 > 5 > 5 1 2 acceptor 1 3 acceptor 1 4 donor 6 13 16 17 18 19 20 rings 6 6 7 8 9 10 11 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00003EF300000001 > 69766 > 25371 > 10 15 11312046660539592518 10498660 4 8286195063731960310 11128504 68 15647053789298691367 11796584 16 18040431118043832827 11858739 19 18413385436599978245 12403259 118 14764353721311471547 12596602 18 14908178668298267743 12633257 1 15769766966650220422 12670543 26 17967809427812894053 12760667 363 18341896260024761107 12954195 1 18262514767832713829 12969540 114 11242248597377548769 13402501 40 18412266125141975374 13533116 47 17989486350957027184 13583140 156 15769490920280141721 13685833 64 18410577323085092179 13862211 1 18260824917038958355 13955234 65 18058443386814324432 14123256 34 18410582781244980102 1420 369 18411983555000754002 14251752 14 17531237323808604173 14294032 229 17025426683275740453 14341114 328 14979950389586825582 14528608 73 11819273386414067515 14848160 23 18343017796250164231 15183329 4 17022899034743963767 16752209 62 17749104461519509216 1813 80 18187085074205138493 19141452 34 18130504236305236215 193927 3 18408612469371606608 19784866 [...truncated...] > 391.76 15.01 2.21 1.01 7.51 0.12 -0.03 11.79 -1.24 -0.35 -0.21 -0.54 0.04 1.47 > 822914 > 2219 > 2 5 10 $$$$ 16248 Mrv0541 06191410013D 30 30 0 0 0 0 999 V2000 3.8771 0.0006 -0.0805 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 -0.0007 0.9483 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3370 0.0025 -1.3491 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1234 -0.0003 0.1310 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4213 1.2076 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4218 -1.2085 0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1085 -0.0002 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 1.2074 0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0479 -1.2086 0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6391 -0.0007 0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1059 2.5325 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1068 -2.5328 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9202 0.0015 -1.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7857 -0.0002 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1922 0.0001 -0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 2.1419 0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4995 -2.1433 0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8984 2.6308 0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5253 2.6659 -0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4122 3.3646 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 -2.6652 -0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8996 -2.6315 0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4135 -3.3653 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4257 0.8922 -2.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4264 -0.8893 -2.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9607 0.0020 -2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3700 -0.0018 1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8033 0.0053 -1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8054 0.8887 -0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7997 -0.8938 -0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 14 2 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 27 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 98 > 225.307 > C11H15NO2S > 16248 > 6 > 1 23 24 19 8 21 5 15 9 25 17 16 26 7 12 20 14 10 27 2 22 11 13 28 3 18 6 4 > 18 1 -0.33 10 0.08 11 0.14 12 0.14 13 0.23 14 0.78 15 0.3 16 0.15 17 0.15 2 -0.23 27 0.37 3 -0.57 4 -0.73 5 -0.14 6 -0.14 7 0.1 8 -0.15 9 -0.15 > 4 > 4 1 13 hydrophobe 1 3 acceptor 1 4 donor 6 5 6 7 8 9 10 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00003F7800000001 > 432149 > 20297 > 10498660 4 16371553779709627021 11031198 65 18259987071777164494 11206711 2 18337400339968052244 11471102 20 18409726265981468264 11769659 78 15984831389508763038 11796584 16 15051463673597522765 12616999 72 18261111859271815542 12730499 353 18260270772005851171 13380536 305 18338234968140793344 14251717 144 18411980252107703882 14350558 41 15985115102010603540 14576447 43 18272922843537536151 14911166 2 18410581699403266740 14993402 34 18202286891984768502 15477762 27 18341044142697581715 16945 1 18410864256685362586 18186145 218 18411697720685128345 20645476 183 18131343133675879007 20645477 70 18131349747740449965 20671657 53 18272091561101763368 21119208 17 17989487428888238549 21256008 61 18131915957553027572 21501502 16 18119813512601473128 21637258 2 16056600885814890686 22112679 90 17984429529477050394 22182313 1 18049738604701175370 22289505 5 18261662671858629405 2255824 54 18342172306183915184 22713019 99 18202010927851921414 23114952 82 1782314001260939695 [...truncated...] > 295.82 7.89 1.9 1.15 8.86 0 -0.53 0 -3.6 -1.99 0.4 -0.38 0 0 > 590113 > 1783 > 2 5 10 $$$$ 162807 Mrv0541 06191410013D 43 47 0 0 1 0 999 V2000 -2.0791 0.6301 1.6923 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0523 0.6385 -1.5634 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8493 2.7032 -0.6281 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0553 -0.3239 0.9449 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9887 -3.0091 0.4807 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9654 1.5904 -0.5403 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3094 1.5373 0.8533 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7890 0.3537 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9371 1.6634 -1.6588 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1289 1.0742 0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7336 0.6407 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8230 -0.1178 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0510 0.1446 -0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8702 1.0483 2.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4922 -0.2954 -1.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 0.1225 0.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7212 -0.8671 -0.2129 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5522 -1.2354 1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1819 0.5797 2.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6986 -0.3353 -1.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9440 -0.8077 -1.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2290 -1.4341 -1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2599 -1.9002 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0465 -2.3287 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0227 -0.0717 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3444 2.5279 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4221 1.5643 -2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4421 2.6444 -1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4246 1.3855 2.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5730 2.5839 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4834 0.0684 -2.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7398 0.5649 2.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5658 -1.5820 2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1749 -0.3119 -2.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4245 -1.1719 -2.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7869 -1.9570 -1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6211 -2.8120 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6219 -2.4002 1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1283 -2.9066 0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8121 0.9871 -0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6141 -0.1039 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6420 -0.4543 -1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9002 -3.1898 1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 6 1 0 0 0 0 3 30 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 23 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 8 12 2 0 0 0 0 8 15 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 13 20 1 0 0 0 0 14 19 2 0 0 0 0 14 29 1 0 0 0 0 15 22 2 0 0 0 0 15 31 1 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 23 2 0 0 0 0 18 33 1 0 0 0 0 19 32 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 99 > 338.3539 > C20H18O5 > 162807 > 6 > 2 1 > 32 1 -0.36 10 -0.14 11 0.08 12 0.08 13 0.03 14 -0.15 15 -0.15 16 0.08 17 0.42 18 -0.15 19 -0.15 2 -0.36 20 -0.18 21 -0.29 22 -0.15 23 0.08 29 0.15 3 -0.68 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.36 43 0.45 5 -0.53 6 0.42 7 0.42 8 -0.14 9 0.28 > 1 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 3 17 24 25 hydrophobe 5 1 6 7 8 12 rings 6 10 11 13 14 16 19 rings 6 2 6 7 9 10 11 rings 6 4 13 16 17 20 21 rings 6 8 12 15 18 22 23 rings > 25 > 2 > 0 > 0 > 0 > 0 > 1 > 3 > 00027BF700000002 > 900011 > 61324 > 10042902 136 18196092363981415319 10498660 4 11602807039244309975 10928967 22 17989205953859560550 11370993 144 11815901137218080284 11796584 16 18194681463251289938 12035759 4 16805315578742062898 12363563 72 18337392746539310143 12403259 118 14189302599245524355 12553582 1 17603304869127618441 12596602 18 13829843651690194774 12633257 1 16773519983416597367 12670546 177 15864064386330221475 12714826 92 18341613702864127861 12788726 201 17314212385734378893 13103583 49 16988573441244952675 13224815 77 17632574912425693500 13544653 18 18130222756954157341 13583140 156 17845925230805340004 13965767 371 12894258165365123675 14251764 30 17824559675948603771 14341114 328 15266786649435266787 14787075 74 17917995009992443106 14848178 5 18409163299202203110 14950920 106 16415199043845511443 14955137 171 15410625800147359016 15163728 17 10665229215952911474 15209289 33 17775569744886010302 15209294 21 12751519574146812748 16752209 62 17822280293400612795 17349148 13 15647052 [...truncated...] > 485.14 11.04 2.19 1.83 7.15 0.65 -0.07 8.32 0.36 -2.2 -0.15 -0.13 -0.39 1.01 > 1103489 > 2533 > 2 5 10 $$$$ 16305 Mrv0541 06191410013D 23 24 0 0 0 0 999 V2000 5.1695 1.5671 -0.1250 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.1667 1.5674 0.1250 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 -1.5575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 -0.8535 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1835 -0.8411 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3001 0.2381 -0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2974 0.2382 0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2251 -1.2242 0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2224 -1.2242 -0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 0.9592 -0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 0.9593 0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4189 -0.5032 0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4161 -0.5030 -0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5532 0.5886 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5504 0.5888 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5006 0.5353 -1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4962 0.5320 1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1259 -2.0735 1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1189 -2.0737 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5840 1.8043 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5812 1.8044 1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2344 -0.8050 1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2317 -0.8047 -1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 M END > 100 > 327.999 > C12H8Br2O > 16305 > 6 > 1 2 3 > 23 1 -0.11 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.11 15 0.11 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.11 20 0.15 21 0.15 22 0.15 23 0.15 3 -0.17 4 0.08 5 0.08 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > 2 > 5 1 1 hydrophobe 1 2 hydrophobe 1 3 acceptor 6 4 6 8 10 12 14 rings 6 5 7 9 11 13 15 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00003FB100000001 > 471165 > 25371 > 10354089 29 17967257494028736524 10498660 4 17989489623347813488 11046707 91 8574438612041823630 11089746 13 18341043103953916420 11640471 11 18410583885051237316 12236239 1 18410571786133626246 124424 183 15285626737963434446 12633257 1 15647342973536405028 14739800 52 17986652944443181896 14897335 6 18342176635542708455 15342168 16 17968106351312351493 15775835 57 18410576188469810404 18186145 218 18040433261311718719 19049666 15 15503758720722334915 19784866 240 10231758889900522953 20112054 13 17967534570863860668 20279233 1 15574709209756771834 20300324 65 17846781857420944645 20645476 183 18343017813725666767 20645477 56 18060140946783205293 20871999 31 17274811498379833511 212847 35 18342453712446502064 21713013 43 13254788023807564761 23402539 116 17989481935403579580 23402655 69 18272932717313739844 23557571 272 17346319357688494847 23559900 14 17561085770120524686 2871803 45 12607402174247383965 296302 2 18408884044385370253 3472631 163 18273498978951138837 [...truncated...] > 314.71 10.17 1.65 1.01 0.03 0.12 0 6.35 0 0 0 0 -0.01 -0.95 > 649251 > 1875 > 2 5 10 $$$$ 16318 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 0.5404 1.9206 -1.9129 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 -1.9212 -1.9124 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5461 -1.9181 1.9187 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5462 1.9187 1.9181 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6931 -1.9255 1.9170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6932 1.9261 1.9163 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 1.9240 -1.9242 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6875 -1.9246 -1.9236 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2622 0.0025 -0.0028 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2622 -0.0025 -0.0028 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7288 0.0009 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 -0.0010 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4246 0.8561 -0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4245 -0.8564 -0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 -0.8538 0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4278 0.8541 0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8227 -0.8533 0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8227 0.8537 0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8195 0.8564 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8195 -0.8567 -0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5185 0.0017 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5186 -0.0017 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 M END > 101 > 498.658 > C12Cl10 > 16318 > 6 > 1 > 20 1 -0.18 10 -0.18 13 0.18 14 0.18 15 0.18 16 0.18 17 0.18 18 0.18 19 0.18 2 -0.18 20 0.18 21 0.18 22 0.18 3 -0.18 4 -0.18 5 -0.18 6 -0.18 7 -0.18 8 -0.18 9 -0.18 > 1 > 2 6 11 13 15 17 19 21 rings 6 12 14 16 18 20 22 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00003FBE00000001 > 699775 > 10149 > 10498660 4 17559966437097611865 10863032 1 17822861999217791715 11578080 2 17978184440459629956 11640471 11 18338817657300060009 12236239 1 18410573985151451145 12403259 415 15769771338499543305 12553582 1 17845934160406572671 12788726 201 18053106408459286119 13009979 54 18341045238014664018 13134695 92 17531241751550686332 13140716 1 17559668628956002931 13583140 156 18114475555827198593 13911987 19 17095532807472149982 13965767 371 17837511664503073985 14294032 229 17916594125327532369 14386348 63 15769780168910112063 16752209 62 17917710214689612207 16945 1 18410855464423129090 17357779 13 17023176090130521342 1813 80 18044940069875959638 18186145 218 17894909663439024374 18219364 16 17095526218469720866 200 152 18113611274819833521 20511986 3 18410565189059013568 20600515 1 17418367000366527545 20645477 70 17240476992464876610 20691752 17 18263628727329469121 20715895 44 17761771763781172809 21033648 29 15338828742561528203 21065201 7 17346602967031830038 2175693 [...truncated...] > 471.45 8.79 2.3 2.29 0 0 0 0 0.01 0.01 0 -0.01 0 -3.52 > 935212 > 2715 > 2 5 10 $$$$ 16323 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 4.8316 -0.0010 -0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 0.0006 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1261 0.0001 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 0.8500 -0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0184 -0.8491 0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8241 0.8591 0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8229 -0.8592 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4130 0.8498 -0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4133 -0.8492 0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2190 0.8588 0.8488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2178 -0.8595 -0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1106 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9158 -0.0005 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4897 1.5185 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4903 -1.5177 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2965 1.5355 1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2944 -1.5352 -1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9431 1.5168 -1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9437 -1.5168 1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7626 1.5275 1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7606 -1.5286 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0019 -0.0007 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 9 2 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 11 2 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 10 13 2 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > 102 > 188.653 > C12H9Cl > 16323 > 4 > 1 2 > 20 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 -0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 20 0.15 21 0.15 22 0.15 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > 1 > 2 6 2 4 5 8 9 12 rings 6 3 6 7 10 11 13 rings > 13 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00003FC300000001 > 390294 > 10149 > 10219947 1 17603867801784872254 10465860 250 16487254340207207114 10608611 8 15841548561467595521 11401426 45 18040991860847994836 11471102 20 17530964687684534980 12236239 1 18410573985172550147 124424 183 15985102990123694214 12500047 106 17275100609201851607 12932764 1 18410004429601852985 13581323 91 17918270948118038223 13760787 5 17676489441351617206 14144814 61 18408885126896450979 14993402 34 18408037420453205350 15219456 202 15936410047966373332 15309172 13 17748829617819218683 15653759 3 16630522942593951914 15775835 57 18341335517615984329 16945 1 17676206870815309058 17844478 74 16153429432801360013 18175812 5 15841545301424042952 18186145 218 18113619014535510900 190213 19 18410575089042526727 19026448 4 17060620001738159242 19026448 5 18202565081759643652 19049666 15 15625399908517022829 19422 9 18411703196525805223 200 152 18040992960327987039 20201158 50 16370723712253693633 20279233 1 15719393923428315659 20645464 45 15502376725306650169 20645477 56 1 [...truncated...] > 269.4 7.72 1.07 1.07 2.62 0 0 0 0 -0.22 0 -0.14 0 -0.94 > 575587 > 1429 > 2 5 10 $$$$ 1639 Mrv0541 06191410013D 10 10 0 0 0 0 999 V2000 0.0925 1.0400 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0120 -1.1438 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3863 0.6849 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0565 0.1171 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7177 -0.0524 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2835 -0.6458 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1533 2.0228 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1627 -1.2725 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6921 -0.6741 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4926 1.0340 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 6 8 1 0 0 0 0 M END > 103 > 84.08 > C2H4N4 > 1639 > 4 > 1 > 10 1 0.3 10 0.4 2 -0.57 3 -0.71 4 -0.88 5 0.27 6 0.37 7 0.27 8 0.15 9 0.4 > 0 > 4 1 1 donor 1 4 donor 4 1 2 4 5 cation 5 1 2 3 5 6 rings > 6 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0000066700000001 > 22537 > 2034 > 139733 1 9222645809435257219 20096714 4 18339361975700740297 21015797 1 9293841377898897514 21040471 1 18338517555086642144 29004967 10 18261399918433014411 5943 1 17054468091988078018 > 103.55 1.91 1.07 0.55 0.65 0.02 0 -0.04 0 -0.22 0 -0.01 0.01 0 > 212375 > 606 > 2 5 10 $$$$ 16421 Mrv0541 06191410013D 35 36 0 0 1 0 999 V2000 1.7562 -1.6288 2.4892 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7533 -1.0152 0.6247 P 0 0 2 0 0 0 0 0 0 0 0 0 0.4714 -1.5699 -0.2224 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9412 -1.7179 -0.2547 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0627 1.1983 0.8271 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.6531 -0.2826 -0.6820 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7841 0.2585 0.0437 N 0 3 0 0 0 0 0 0 0 0 0 0 1.8823 0.7027 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8127 -1.1233 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4698 1.0995 -1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3927 1.6155 1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2913 -1.3177 -0.0835 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5704 2.4428 -1.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4931 2.9589 0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1448 -0.0790 0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7966 -1.7092 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0820 3.3725 -0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4442 -0.2065 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4605 0.3792 0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1124 -1.2508 -0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1675 -2.1268 -1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0906 0.3861 -1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7235 1.3087 2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3986 -0.2551 -0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5944 -1.4836 0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2551 2.7640 -2.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8932 3.6827 1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4279 0.3924 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5432 -2.5228 -1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1618 4.4181 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6844 1.1905 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8523 -1.7312 -1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2183 -1.8432 -0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0674 -3.1970 -0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8643 -1.9762 -2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 18 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 11 14 2 0 0 0 0 11 23 1 0 0 0 0 12 21 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 17 2 0 0 0 0 13 26 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 15 19 1 0 0 0 0 15 28 1 0 0 0 0 16 20 2 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 M CHG 2 5 -1 7 1 M END > 104 > 323.304 > C14H14NO4PS > 16421 > 8 > 1 17 12 9 3 14 10 4 18 13 8 7 19 16 11 20 15 2 5 6 > 29 1 -0.68 10 -0.15 11 -0.15 12 0.28 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.13 19 -0.15 2 1.36 20 -0.15 22 0.15 23 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.35 30 0.15 31 0.15 32 0.15 4 -0.55 5 -0.52 6 -0.52 7 0.91 8 -0.14 9 0.08 > 6 > 5 1 5 acceptor 1 5 anion 1 6 acceptor 6 8 10 11 13 14 17 rings 6 9 15 16 18 19 20 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000402500000001 > 500293 > 25453 > 10366900 7 17313106332818175963 10382601 240 17969486264544525944 10465860 228 18337107985538357580 10906281 52 18116438223344295184 11582403 64 15550769724149253584 11640471 11 18194678391906321285 12166972 35 18202281390411049049 12553582 1 18263068938646102554 12616971 3 18131637785991697595 12617007 42 18340775866719692390 12633257 1 16009857506602159825 12788726 201 18045787784988469458 13134695 92 18409732850725476420 13149001 5 17969805118927711738 13583140 156 17822290159447095315 13590594 115 18337118843310991320 14115302 16 17632576054428318107 14170010 4 18412825802487988000 14713325 29 15871712796109693636 14955137 171 18267888106610733362 15475509 8 18056498161512603982 1601671 61 18195529190325002574 17492 89 18269835487579984183 17980427 23 17913737722096397610 1813 80 18338234856682815446 18186145 218 18114452431691667167 18335252 114 18339918209222519253 18681886 176 18272363174628048563 20671657 1 18339367464721789764 21033648 29 17559092303730682339 [...truncated...] > 411.41 9.3 3.21 1.5 9.98 2.41 -0.59 -2.05 1.43 -4.33 0.35 -0.81 -0.36 -0.33 > 839123 > 2397 > 2 5 10 $$$$ 16422 Mrv0541 06191410013D 24 24 0 0 0 0 999 V2000 -4.9025 0.2109 -0.2111 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6138 -3.1997 0.2542 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6552 2.6909 -0.0761 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1571 0.7032 -2.1347 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2310 0.2552 -0.2380 P 0 0 1 0 0 0 0 0 0 0 0 0 1.0555 -0.7017 0.3375 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5580 -0.5525 0.2508 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2132 1.4897 0.8217 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2926 -0.4991 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1781 -1.5719 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7649 0.8083 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1338 1.0445 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5470 -1.3358 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0250 -0.0274 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7778 -1.8816 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1203 2.5672 0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0945 1.6587 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2380 -2.1754 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7014 -2.2506 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8833 -1.9067 -1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9509 -2.5253 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1592 3.1306 1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7729 3.2292 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1216 2.1942 0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 M END > 105 > 365.996 > C8H8BrCl2O3PS > 16422 > 6 > 1 22 4 23 29 28 17 10 16 9 27 19 20 13 21 14 15 24 3 18 26 8 25 2 11 6 12 5 7 > 18 1 -0.11 10 0.18 11 -0.15 12 0.18 13 -0.15 14 0.11 15 0.28 16 0.28 17 0.15 18 0.15 2 -0.18 3 -0.18 4 -0.68 5 1.49 6 -0.35 7 -0.55 8 -0.55 9 0.08 > 4 > 2 1 1 hydrophobe 6 9 10 11 12 13 14 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000402600000001 > 318838 > 10148 > 10608611 8 18412541041724366792 12173636 292 18409164433189055581 12403259 226 18338793416662728053 12403260 363 18341040835672802113 12500047 106 18337109076744751022 12932764 1 18269292311813482294 13140716 1 18410300233106564627 14115302 16 18334584546402313830 14178342 30 17973436891411484434 16945 1 18119819250756674351 17802600 8 18410289177417496201 17804303 29 18337394833793273766 18186145 218 18202009810801819201 193761 8 17400922394083414531 20510252 161 18341612659313701865 20645476 183 17969237791874997759 20645477 56 18335980968918802065 20645477 70 17917434249934279454 21501502 16 18271521021819602866 21524375 3 18262802861227056475 23402539 116 18341885286668221783 23419403 2 16460755323629389285 23557571 272 17982180211843335940 23559900 14 18342172306463412096 2748010 2 18123187068263882315 3286 77 18411416176820181676 350125 39 18336551516785524877 5104073 3 18410293653021345971 58051976 100 18342176682518628982 633830 44 18131074818679241005 69090 7 [...truncated...] > 329.05 7.48 3.02 1.04 1.45 0.47 -0.61 -1.37 -0.38 -0.46 0.52 -0.9 -0.38 0.36 > 611683 > 2137 > 2 5 10 $$$$ 16653 Mrv0541 06191410013D 29 29 0 0 0 0 999 V2000 -2.1911 -0.7732 0.0229 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3470 1.6932 0.1905 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3310 0.1025 0.5017 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9005 -1.0579 -0.7890 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3329 0.4015 -0.6760 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2482 -1.5963 0.4828 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1916 1.3991 -0.4989 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7501 -1.3066 0.5686 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3371 1.1421 0.7382 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9940 0.5171 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6873 0.1955 -0.2668 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8720 -0.7170 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2387 -1.1945 -1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8003 -1.6533 -0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0384 0.5073 0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8883 0.6708 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7711 -1.2259 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3698 -2.6871 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5659 1.4110 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6373 2.3977 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2566 -1.8573 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3640 -1.7051 1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9376 0.8761 1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8277 2.0774 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8894 0.8242 0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5378 0.8481 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7151 -1.3434 -1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0694 -1.3688 0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7725 -0.1187 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 M END > 106 > 187.302 > C9H17NOS > 16653 > 6 > 1 20 34 33 8 42 11 43 50 9 30 32 2 36 25 18 27 21 48 35 23 10 31 44 14 24 41 5 46 22 3 40 6 12 15 17 7 4 49 26 38 29 39 37 28 47 13 19 45 16 > 7 1 -0.37 10 0.77 11 0.23 2 -0.57 3 -0.66 8 0.3 9 0.3 > 44 > 2 1 12 hydrophobe 7 3 4 5 6 7 8 9 rings > 12 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000410D00000001 > 15678 > 10148 > 11471102 20 18408040727562120927 12251169 10 9655576288326852868 12616999 72 18113337539495723959 12897270 3 18334862735544264072 12932764 1 17917137386511830865 14128692 85 18270686363834882690 14251717 144 18409728469394798959 15477762 27 18341614802338696078 15501527 24 18410019861793673518 15757776 16 18335984190439660166 16945 1 18262816128428292378 18186145 218 17894625938205301607 18915474 69 18272647991405638575 19422 9 18201726132770402339 20201158 50 18409453582940189858 20281475 54 18272651204151938811 20606313 2 18259985993866895916 20645477 70 18342458153500851335 21501502 16 18265054639296880001 22485316 2 17775281690367191565 23402539 116 18263357156942552948 23402655 69 18409166576272370989 23552423 10 18334859376869250312 23590187 302 18413669114931893517 2748010 2 17761508280020609728 3060560 45 18186517730615938438 42 15 12319742470706058527 522135 26 18410289212178057303 58051976 378 18335419122719293373 581208 293 18410851100757572384 7364860 26 1 [...truncated...] > 239.95 7.23 1.67 0.87 8.04 0.03 0.03 -1.24 2.31 -0.88 -0.14 -0.31 -0.04 -0.23 > 445448 > 1502 > 2 5 10 $$$$ 16945 Mrv0541 06191410013D 22 26 0 0 0 0 999 V2000 0.0005 -1.6414 -2.6164 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 1.6428 -2.6156 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 -1.6425 2.6157 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 1.6412 2.6164 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7964 -2.7730 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7976 -2.7722 -0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7973 2.7723 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7966 2.7729 0.0013 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1298 0.0003 -1.4550 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1305 -0.0012 1.4545 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1306 0.0000 1.4545 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1300 0.0010 -1.4553 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 -0.7871 -1.0613 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0001 0.7876 -1.0609 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 -0.7875 1.0609 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0001 0.7869 1.0614 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0903 -1.1276 -0.0002 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0911 -1.1271 -0.0003 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0908 1.1271 0.0003 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0905 1.1276 0.0003 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1123 -0.0005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1126 0.0005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 M END > 107 > 545.543 > C10Cl12 > 16945 > 6 > 1 > 22 1 -0.29 10 -0.29 11 -0.29 12 -0.29 13 0.29 14 0.29 15 0.29 16 0.29 17 0.29 18 0.29 19 0.29 2 -0.29 20 0.29 21 0.58 22 0.58 3 -0.29 4 -0.29 5 -0.29 6 -0.29 7 -0.29 8 -0.29 9 -0.29 > 4 > 1 10 13 14 15 16 17 18 19 20 21 22 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000423100000001 > 530165 > 5074 > 10863032 1 16008749112686031653 10948715 1 15770058328140415298 12423570 1 10775328340390645270 13024252 1 15140958414076814192 13140716 1 18266740370836554161 144361 1 18266714983543330141 14817 1 14215851436393728964 16945 1 18410855464423129094 2334 1 17978226393699319815 23419403 2 18187651284185884501 23559900 14 18271258209420104380 2748010 2 18122626329516965927 > 475.19 3.69 2.93 2.53 0 0 0 0 0 0 0 0 0 0 > 979471 > 2726 > 2 5 10 $$$$ 17097 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 -0.7110 1.9296 -1.7294 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7109 -1.9307 -1.7282 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2330 -0.1413 0.3075 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2330 0.1415 0.3075 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7253 -0.0057 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7253 0.0058 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4671 0.8263 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4671 -0.8268 -0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3773 -0.8800 1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3773 0.8806 1.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8609 0.7842 -0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8609 -0.7846 -0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7711 -0.9220 1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7711 0.9228 1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5130 -0.0900 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5130 0.0902 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 -1.5367 1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 1.5378 1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4420 1.4323 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4421 -1.4331 -1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2657 -1.6081 1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2657 1.6094 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 M END > 108 > 291.988 > C12H6Cl4 > 17097 > 6 > 2 1 > 20 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.18 16 0.18 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 7 0.18 8 0.18 9 -0.15 > 1 > 2 6 5 7 9 11 13 15 rings 6 6 8 10 12 14 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000042C900000002 > 438749 > 10149 > 11471102 20 17847063268199986170 12035759 4 17402049401295228813 12119455 92 18272646857307301634 13538477 17 16153718656025751243 13581323 91 17385719188358999392 13583140 156 17899659515491286024 15219456 202 18340768135097960430 15309172 13 17989486337956125726 15342168 16 17773022284040494072 15375358 24 18409168796923320199 16945 1 18410856581114626114 17844478 74 18411136913704200852 18175812 5 18410856602589462539 19049666 15 18122626054639058997 200 152 17275383201197048243 20233049 118 16805321098281434013 20279233 1 18410300211188544819 20344682 1 18410856555344822678 204376 136 17917991719921030222 20510252 161 17968089764280860469 20600515 1 17894926121774944861 20645476 183 15285650923309588843 20645477 70 17917433060133763182 21267235 1 17095530586287904817 22079108 93 17060047207218886602 22854114 59 18131915965921370779 2297311 6 17967540043153258324 232386 152 17168152281583865611 23402539 116 18113892775898832895 23557571 272 18187367588510914300 235 [...truncated...] > 336.75 8.35 1.48 1.43 0 0 0.4 0 -2.06 0 0.73 0 0 1.12 > 694737 > 1857 > 2 5 10 $$$$ 17132 Mrv0541 06191410013D 31 31 0 0 0 0 999 V2000 -4.9796 0.0760 0.9379 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7270 -0.0886 -0.6210 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3115 -0.0072 -0.0463 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7818 0.0250 0.4808 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2579 -0.0870 -1.1532 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1963 -0.0228 -0.0963 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1412 -0.0434 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2471 0.1240 0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7758 -1.2282 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7716 1.1811 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0707 -1.1878 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0665 1.2217 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7161 0.0371 0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8538 -1.0377 -1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 0.7166 -1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1937 0.9308 0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 -0.8226 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6503 -0.7903 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6410 0.9658 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3957 0.7367 -1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3908 -1.0084 -1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3516 -0.9718 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3268 0.7807 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2509 0.0857 0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1396 1.0797 1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1644 -0.6821 1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2810 -2.1869 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2732 2.1090 -0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -2.1139 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5581 2.1824 0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2708 1.0028 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 10 12 2 0 0 0 0 10 28 1 0 0 0 0 11 13 2 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 M END > 109 > 178.2707 > C12H18O > 17132 > 6 > 1 18 20 3 8 14 22 24 19 21 26 30 12 6 17 27 25 4 23 15 13 5 32 9 28 7 11 16 31 10 29 2 > 13 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 0.08 27 0.15 28 0.15 29 0.15 30 0.15 31 0.45 5 0.14 7 -0.14 9 -0.15 > 5 > 4 1 1 donor 1 8 hydrophobe 5 2 3 4 5 6 hydrophobe 6 7 9 10 11 12 13 rings > 13 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 000042EC00000001 > 167738 > 20297 > 10014705 185 15195276556331875162 100836 57 16056882442311583392 114248 4 8070027761864434302 12251169 10 18408606971760681293 12507560 40 18269558251809029190 13214271 11 16845574227516807589 13288520 33 14490192713281513699 14123238 8 18259985977050815558 1420 363 15285357311002900792 14251718 22 8574708010245627218 15242439 84 8358255938992864606 15501527 16 17847057801028449736 17834072 33 17676492774219897812 17834076 25 14979955874418305080 1813 80 16443635597331760846 187816 3 9295288331111786007 19050596 39 18333734654121037420 200 152 14851603288779383892 20432913 95 16298385734683000704 20645464 45 17988931071862610615 20645476 183 12607398867518503981 20645477 56 17775282768324907100 20645477 70 12829755307654047056 20767249 213 16200432476662088483 20828058 44 18334293176021302598 20871999 31 9151179731516112775 21119208 17 10735875066982906598 21637258 2 16298673897060915579 2297311 6 18338811039308994524 23402539 116 18413102871118247749 23402655 69 1246 [...truncated...] > 261.66 12.2 1.07 0.96 16.08 0 -0.03 0.39 4.89 -1.12 -0.02 0.19 0 0.1 > 51848 > 1568 > 2 5 10 $$$$ 1732 Mrv0541 06191410013D 16 16 0 0 0 0 999 V2000 -2.7950 0.9134 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9461 -0.3407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6826 -0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6821 -1.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1150 0.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6144 -0.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6493 -1.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1827 1.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 1.2668 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 -2.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2805 -1.9172 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2808 -1.9171 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1383 -2.9174 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5032 2.5941 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9035 2.0793 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0649 -1.3060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 M END > 110 > 142.583 > C7H7ClO > 1732 > 4 > 1 > 13 1 -0.18 10 0.15 14 0.15 15 0.15 16 0.45 2 -0.53 3 -0.14 4 -0.15 5 0.18 6 0.08 7 0.14 8 -0.15 9 -0.15 > 0 > 2 1 2 donor 6 3 4 5 6 8 9 rings > 9 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 000006C400000001 > 20241 > 10148 > 15310529 11 16660642899737674396 16945 1 18410573946517993892 18185500 45 18408319995020586962 193761 8 18122343746549767973 21040471 1 18410856516795767557 23235685 24 18340482257816856933 23402655 69 17978773637939392701 23552423 10 18116151249933265070 2748010 2 18267584787219098668 29004967 10 18188218589078161329 5084963 1 18128542750088853091 > 181.22 3.28 1.85 0.61 0.24 0.33 0 -0.15 0 -0.69 0 -0.04 -0.01 0 > 367277 > 1074 > 2 5 10 $$$$ 17348 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 -0.2637 2.7120 0.0016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2638 -2.7118 0.0030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8832 -2.7191 -0.0029 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8836 2.7189 -0.0035 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4552 -0.0001 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0889 -0.0003 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5358 0.0000 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6189 1.2078 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6195 -1.2081 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0145 -1.2078 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0139 1.2081 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2320 -0.0015 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2344 0.0015 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7115 0.0003 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6269 -0.0014 -1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6293 0.0015 1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3255 0.0000 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7029 -0.0028 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7072 0.0027 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1690 -0.0026 -2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1734 0.0027 2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4116 0.0000 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 M END > 111 > 326.433 > C12H5Cl5 > 17348 > 6 > 1 > 20 1 -0.18 10 0.18 11 0.18 12 -0.15 13 -0.15 14 0.18 15 -0.15 16 -0.15 17 -0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 5 -0.18 8 0.18 9 0.18 > 1 > 2 6 6 8 9 10 11 14 rings 6 7 12 13 15 16 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000043C400000001 > 545683 > 10149 > 10967382 1 18410855473445606338 10980938 120 18409728508028399048 11471102 20 18409729564864485140 11578080 2 12542366233574745735 12236239 1 17703791418680652907 12553582 1 18340488868198942934 13140716 1 18266456697532861698 13583140 156 16589683838222990344 13862211 1 18410851032771675850 14178342 30 18053935436036345024 14251717 144 18411978061721875111 14576447 43 18200860881433544015 14790565 3 18338534005382040028 14911166 2 18411141346706205294 15219456 202 18040997371190932189 15309172 13 18409733988633450683 15848702 151 17702955733750713846 16945 1 18410856560172539522 1813 80 17914348878858136694 18186145 218 18341896315658824061 19049666 15 17822846460295088005 19422 9 17917711297132244455 200 152 18272644641568166813 20279233 1 17821730528965232451 204376 136 18193276514639039600 20645477 70 18336537231887926463 21041028 32 18196660583584830680 21501502 16 18122345679522356624 21639500 275 18339915013080730077 22112679 90 17346597482706843441 22182313 1 [...truncated...] > 359.2 7.13 2.81 0.96 1.89 0 0 0 0.01 -2.77 0 0.98 0 0 > 735489 > 2004 > 2 5 10 $$$$ 174 Mrv0541 06191410013D 10 9 0 0 0 0 999 V2000 -1.3915 -0.5796 -0.1488 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3915 -0.5796 0.1488 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 0.5796 0.2967 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6979 0.5796 -0.2966 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2604 1.4681 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6563 0.5356 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2579 1.4625 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 0.5540 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4455 -0.5340 -1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8773 -1.3546 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 M END > 112 > 62.0678 > C2H6O2 > 174 > 4 > 1 2 3 > 6 1 -0.68 10 0.4 2 -0.68 3 0.28 4 0.28 9 0.4 > 1 > 4 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor > 4 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000000AE00000001 > 21242 > 20305 > 139733 1 9295288343648547523 21015797 1 9222967927677057348 5943 1 18120408434186028556 > 70.58 1.66 0.89 0.62 0 0.04 0 -0.37 0 0 0 0 0.05 -0.13 > 114781 > 493 > 2 5 10 $$$$ 17432 Mrv0541 06191410013D 17 17 0 0 0 0 999 V2000 1.8352 -2.0641 0.8303 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6503 -0.8282 -1.6967 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5657 0.2437 0.8204 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5727 2.2422 0.0237 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5511 0.4254 0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3350 -0.2803 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9998 1.6694 0.0207 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9028 0.3400 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9529 -0.9361 -0.0127 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2024 0.6736 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1254 -0.4815 0.0005 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4652 -1.0040 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5726 -1.4287 -0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 -1.4522 0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8101 -2.0418 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8671 -0.5073 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8810 -0.4847 -0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 11 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 M END > 113 > 247.53 > C5H5Cl3N2OS > 17432 > 6 > 1 6 8 10 9 3 12 4 11 7 2 5 > 11 1 -0.29 10 0.44 11 1.05 2 -0.29 3 -0.29 4 0.18 5 -0.34 6 -0.57 7 -0.51 8 0.34 9 0.28 > 3 > 2 3 6 7 8 cation 5 4 6 7 8 10 rings > 12 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000441800000001 > 116941 > 10148 > 11543360 7 15430325788420746635 11806522 49 18339639065658195091 12032990 46 18341618109131152567 12932764 1 18193286191094667656 13296908 3 18271807878231988983 14115302 16 17458348567177594058 14251717 144 18337950202997652691 14252887 29 18130796675943095627 15757776 16 18408599283764180267 16945 1 18114756966031058168 18380122 1 18059566962995678916 20201158 50 18259983799128220691 20281407 28 18408889507900262481 20645477 70 18269835471058854903 20715346 28 17774718654235057324 20871998 184 18130218255601649597 20871998 22 18271813405876036925 21069387 34 15864342490026377440 21501925 9 18412257372061403449 23552423 10 18189061914686543492 23557571 272 18341895147712848452 2748010 2 18199179594910324764 3248919 1 16950857903004301864 449060 23 18272663328491012319 7364860 26 18057607770345014793 8030462 33 18042699312000640606 81228 2 18264499385967363049 94968 8 18410300232732069911 > 240.58 6.29 2.02 1.01 4.99 0.53 0.35 -2.98 -0.11 0.03 -0.25 -1.06 -0.32 0.11 > 44364 > 155 > 2 5 10 $$$$ 17435 Mrv0541 06191410013D 36 36 0 0 1 0 999 V2000 0.6069 -1.5288 -0.1789 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9937 -0.0991 1.9743 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5715 -0.8005 0.1912 P 0 0 2 0 0 0 0 0 0 0 0 0 -0.3309 2.1329 0.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9098 0.2799 -0.9887 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6092 -1.9756 -0.2742 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 1.2212 -1.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5016 -0.2061 0.3468 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9506 -0.5896 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1327 1.1011 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5931 -0.1994 -1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 -1.3220 1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9288 -0.5528 -1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9383 -1.6754 0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6013 -1.2907 -0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0212 3.4379 0.0447 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2925 4.4582 1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2235 0.7931 -1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7003 -3.1843 0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3229 -0.0692 1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0998 0.3598 -1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0955 -1.6265 2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4446 -0.2570 -2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4621 -2.2502 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6411 -1.5668 -0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0351 3.4763 -0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6460 3.6518 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3411 4.4185 1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3122 4.2460 2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0656 5.4696 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9709 0.0009 -1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4069 1.5647 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3078 1.2456 -2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1508 -3.9473 -0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7126 -3.5272 0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3393 -3.0353 1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 15 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > 114 > 320.365 > C12H17O4PS2 > 17435 > 8 > 1 65 94 70 112 73 128 34 58 51 43 9 105 81 99 117 31 15 85 29 114 77 111 127 60 8 21 76 62 42 16 107 104 79 10 52 41 54 106 130 30 3 24 125 7 14 47 87 35 44 108 40 18 75 110 46 126 32 103 64 66 19 92 69 11 93 74 22 50 115 78 33 59 91 86 88 90 2 23 129 72 71 56 63 25 124 45 109 83 96 17 28 84 123 26 121 97 102 27 4 6 113 36 5 119 68 49 37 48 12 100 118 38 13 20 95 55 61 116 82 98 67 101 120 80 39 89 53 122 57 > 23 1 -0.48 10 0.66 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.28 18 0.28 19 0.28 2 -0.68 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 1.47 4 -0.43 5 -0.55 6 -0.55 7 -0.57 8 0.43 9 -0.14 > 8 > 2 1 7 acceptor 6 9 11 12 13 14 15 rings > 19 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000441B00000001 > 320952 > 10148 > 12553582 1 18341332283368590246 12707595 3 18337107985685855731 12788726 201 18268440031166957677 13134695 92 18340481253174207781 13583140 156 13901348062498372206 13955234 65 18052260893223951027 14178342 30 17903906769911380482 14866123 147 17689996730802862619 1813 80 17988374735784350229 18785283 64 17902514019238320041 20600515 1 17969199214335923992 20645477 70 18040433300024764946 20671657 53 18342458162238225379 21250096 35 18409450305895960839 23175994 123 18410009932082641695 23419403 2 17537954338642048140 23526113 38 18040999578598485483 23557571 272 18192690307537697392 23558518 356 17620473511119166653 23559900 14 18042395855529664786 23598288 3 18127130771232324476 312423 11 18265346018943149806 3286 77 17917704665623969066 532947 4 17982169225523364080 537710 114 18261396693028671670 7164475 11 18266178340470344604 7364860 26 18123190374998628425 81228 2 18193838141579042577 > 379.08 7.98 3.94 1.42 1.31 5.11 -0.21 -6.53 0.77 -1.65 -1.4 -0.43 0.23 -0.14 > 718328 > 2365 > 2 5 10 $$$$ 17481 Mrv0541 06191410013D 29 30 0 0 0 0 999 V2000 -1.2728 -0.3344 -0.7517 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7510 -0.2497 1.5107 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4048 0.3359 -0.0162 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0337 0.1611 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3234 -0.3228 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0119 -0.7543 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5295 -1.7075 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8276 1.5457 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3690 0.5923 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2109 -2.1269 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -2.6026 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8781 2.4406 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1465 1.9648 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1235 -0.0922 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3981 0.6269 1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8356 0.5231 -1.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1488 1.9534 -0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5127 -2.1017 0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3685 0.2428 0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6013 -2.8312 -0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6520 -3.6712 0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7057 3.5092 -0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9638 2.6619 0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7053 1.6724 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0026 0.4623 2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2631 -0.0249 0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1359 1.5664 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6916 -0.1307 -1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0455 0.2886 -2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 115 > 215.2478 > C13H13NO2 > 17481 > 6 > 1 13 8 12 4 11 17 3 7 15 2 18 10 16 9 14 5 6 > 21 1 -0.23 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.78 15 0.3 16 0.3 17 0.15 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 3 -0.66 6 0.08 7 -0.15 8 -0.15 9 -0.15 > 3 > 3 1 2 acceptor 6 4 5 6 7 10 11 rings 6 4 5 8 9 12 13 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000444900000001 > 502277 > 15249 > 10465860 228 18342183245244085017 10608611 8 18261107444372301157 10967382 1 18410853257147640116 10980938 120 18410007736795034908 11471102 20 18409724045715445916 11471102 22 18334301945964648122 11640471 11 17775297044843795361 11725454 13 17098298074725523031 12236239 1 17704067378824423151 12346645 6 18412262822427532614 12654215 9 18334289830099360900 13134695 92 18191296079127108798 13140716 1 18265889332326712274 14251717 144 18411972551194386527 14790565 3 18337121145978250252 15219456 202 18186799154311315861 15309172 13 18337109072149077308 15442244 35 18052822446706469201 15775835 57 18059578026551930105 15906896 17 17840868800094073518 16945 1 18410856551487821862 1813 80 17555753009713768950 18186145 218 18342741823005097749 19049666 15 17751073613972563597 20510252 161 17405428188053919106 20645477 70 18337379449336581303 21524375 3 18198903797663802836 21639500 275 18339630205256792725 22854114 111 18411703192452227985 23184049 59 18410855434368914036 [...truncated...] > 312.55 6.6 2.47 0.98 6.92 0.44 0.04 -2.54 0.67 -2.58 -0.12 0.99 -0.07 -0.01 > 6707 > 1728 > 2 5 10 $$$$ 1752 Mrv0541 06191410013D 40 40 0 0 0 0 999 V2000 6.6301 -0.9615 -0.6264 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1782 -0.0639 -0.1599 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5588 0.4470 0.2584 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0239 0.7396 0.4475 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6742 -0.4034 -0.3562 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3576 0.1819 0.0879 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0535 0.0841 0.0933 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5064 0.9991 0.6916 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2073 -0.7139 -0.5174 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8760 0.4750 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5770 -0.2795 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4780 -0.4648 1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 0.9415 -0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7445 -0.9494 0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 0.4566 -1.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3939 -0.4887 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0779 -1.1142 0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 -0.0386 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6739 1.4916 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6395 0.4258 1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 0.7529 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0942 1.7806 0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6086 -0.3620 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5451 -1.4523 -0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4283 -0.8578 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4619 0.1560 -1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1709 1.1418 -0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1161 0.0251 1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 1.0293 1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4255 2.0442 0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0726 -1.7782 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1781 -0.6163 -1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3614 -0.8811 -0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7634 0.7721 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6549 -0.4036 1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9791 -0.8311 2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0365 1.6760 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2144 -1.6861 1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2771 0.8189 -2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9037 -1.6064 0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 13 37 1 0 0 0 0 14 16 2 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 M END > 116 > 220.3505 > C15H24O > 1752 > 8 > 1 47 55 70 29 7 60 75 94 16 91 106 92 44 28 100 63 61 59 45 99 110 65 64 90 83 76 8 113 15 98 36 68 112 9 78 82 97 102 27 18 5 103 62 49 41 56 74 71 21 57 67 96 117 51 2 37 48 79 31 24 13 30 14 20 3 12 101 26 72 86 118 4 38 107 53 10 43 108 39 42 46 81 84 52 58 85 6 19 95 121 11 80 25 22 50 88 34 23 54 73 32 33 115 66 114 35 87 116 40 119 109 77 89 105 104 17 69 93 111 120 > 13 1 -0.53 10 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 36 0.15 37 0.15 38 0.15 39 0.15 40 0.45 8 0.14 > 8 > 3 1 1 donor 1 11 hydrophobe 6 10 12 13 14 15 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 000006D800000001 > 168268 > 15223 > 10299344 5 18333169462606202579 10354089 29 11672061943925197130 106641 1 16988837286013506946 10968037 39 14201396089316652491 11524674 6 17274821390038241279 11638347 137 14045748123175824037 125118 31 12175630585792954267 12714333 28 12540695920597645025 12730499 353 15357699665098179440 13073987 5 12750974195374188739 13533116 47 17749663013420982507 13668630 136 18411703175072152327 13685833 64 17632859728317092312 13836976 161 18040720260296860514 14123256 10 15719391737416504053 1420 363 16988844986462509517 14251764 18 17132116861709565689 14251764 46 17967533475800122499 14729087 3 10015591597699305939 14933364 13 16515400764463314557 15048467 5 11386367045465405103 15183329 4 18040152903464069297 15348495 7 15338825530406135631 15690457 1 17203603801160774695 15716309 27 16702017591595820557 17834072 8 17603587430430218435 17834076 25 18333731321479590621 20621476 8 18060138727013230457 20645477 70 17168137889544154674 20735858 18 14908181945489865149 207672 [...truncated...] > 323.4 22.45 0.99 0.96 36.43 0.02 0.02 3.93 -6.4 -1.32 0.01 -0.52 -0.02 -0.46 > 630631 > 1959 > 2 5 10 $$$$ 17522 Mrv0541 06191410013D 25 25 0 0 0 0 999 V2000 2.2879 0.4313 -2.1630 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3608 0.1055 -0.2415 P 0 0 1 0 0 0 0 0 0 0 0 0 1.1520 -0.7613 0.4034 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6577 -0.7237 0.2905 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4044 1.4063 0.7349 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4461 0.4740 -0.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1876 -0.5107 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6327 0.7978 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0929 -1.5665 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9979 1.0532 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4581 -1.3109 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9105 -0.0011 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8178 -2.0870 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3540 2.4319 0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3088 0.2611 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0451 1.6430 0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7446 -2.5880 0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3356 2.0797 -0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1573 -2.1434 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7233 -2.4673 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9237 -2.1857 -1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9624 -2.6720 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4248 3.0533 1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0273 3.0543 -0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3368 2.0028 0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 3 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 M END > 117 > 243.219 > C9H10NO3PS > 17522 > 6 > 1 9 11 13 10 4 3 12 5 7 15 14 6 2 8 > 19 1 -0.68 10 -0.15 11 -0.15 12 0.07 13 0.28 14 0.28 15 0.48 16 0.15 17 0.15 18 0.15 19 0.15 2 1.49 3 -0.35 4 -0.55 5 -0.55 6 -0.56 7 0.08 8 -0.15 9 -0.15 > 4 > 2 1 6 acceptor 6 7 8 9 10 11 12 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000447200000001 > 279908 > 10148 > 10608611 8 18410570716802970160 11543360 7 16773792649736961701 12932764 1 18269009728693121678 13675066 3 18040999565929646691 14115302 16 18260556614405210430 15196674 1 18410571825315781251 15536298 74 18411416232586015624 17802600 8 18335979774865087700 18186145 218 18271254875713183265 20279233 1 17561089098282381119 20369508 70 18341892957432378254 20645476 183 17896619442559260663 20645477 56 18260827141763387045 20645477 70 18131071541017762182 212847 35 18334017172379415373 23402539 116 18059001796933896749 23557571 272 18055362584701415406 23559900 14 18412542132930597762 3060560 45 16343145843828003084 3248919 1 16917082069650926650 3286 77 18339359669498643836 4990 188 17917994962694977567 5104073 3 18408886265321378139 58051976 100 18341894103735407751 69090 78 18342733022844188767 7364860 26 18412825794230349818 > 293.8 8.63 1.94 1.07 5.9 0.07 0.72 0.7 0.4 -2.17 -0.41 -1.03 0.26 0.37 > 571076 > 179 > 2 5 10 $$$$ 17533 Mrv0541 06191410013D 29 30 0 0 0 0 999 V2000 4.8918 -2.0993 0.1144 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0922 -1.8547 0.3259 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 3.3981 0.2488 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0318 1.3022 -0.3487 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1922 0.4576 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3276 0.4947 -0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0352 2.5671 0.5543 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6319 -0.2856 -1.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3631 -0.4830 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8966 0.4104 0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3921 0.7860 -0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7759 -1.0762 -1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5389 -1.2168 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0407 -0.3802 1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5681 0.0524 -0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -1.1235 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6416 -0.9491 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0212 1.6872 -1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9416 3.1580 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 2.3329 1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0922 -0.2601 -2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5349 -0.7031 1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5821 0.9572 1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3424 1.5654 -1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1066 -1.6506 -2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5837 -1.9911 1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5777 -0.4108 2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4195 0.2723 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0242 3.6300 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 7 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 18 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 12 1 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 9 22 1 0 0 0 0 10 14 2 0 0 0 0 10 23 1 0 0 0 0 11 15 2 0 0 0 0 11 24 1 0 0 0 0 12 16 2 0 0 0 0 12 25 1 0 0 0 0 13 17 2 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 15 17 1 0 0 0 0 15 28 1 0 0 0 0 M END > 118 > 267.15 > C14H12Cl2O > 17533 > 6 > 1 4 3 5 2 > 26 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.18 17 0.18 2 -0.18 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.4 3 -0.68 4 0.29 5 -0.14 6 -0.14 7 0.28 8 -0.15 9 -0.15 > 3 > 4 1 3 acceptor 1 3 donor 6 5 8 10 12 14 16 rings 6 6 9 11 13 15 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000447D00000001 > 478509 > 20297 > 10465860 250 18337103484554750758 10498660 4 9223231849460416135 10618630 7 18410858728777758630 11543360 7 15213023777742489003 11578080 2 16879598597669601428 12032990 46 18410854352084771123 12251169 10 14836405826201904723 12363563 72 18411986840482105814 12532896 13 17406275425940437444 12707595 3 18409733984143239671 13296908 3 18411133636575263885 13533116 47 18196940088042244099 13955234 65 18053106408669704753 14115302 16 17749111071273418583 14178342 30 17916320359030458651 14252887 29 18343299296980770298 15422964 175 18200883880772294031 15775835 57 10735870660425770798 16752209 62 17676759916727419235 16945 1 17749666281838379157 17804303 29 18260266361121683255 1798214 55 9655578517241215475 1813 80 18059308599095550532 19050596 39 15267337439967059943 200 152 18187367593185734926 20281475 54 18335991921264566525 20361792 2 18344150284478596549 20369508 70 18262231231107767875 20645477 70 18265608978357856951 20671657 53 18410296921243524537 20832881 197 [...truncated...] > 347.72 8.53 2.48 1.16 1.64 1.86 0.12 -7.96 -0.18 -0.55 -0.44 -0.26 -0.08 0.73 > 725761 > 1996 > 2 5 10 $$$$ 17570 Mrv0541 06191410013D 25 26 0 0 0 0 999 V2000 -0.0003 2.1140 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5850 -1.6492 0.1295 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5846 -1.6491 -0.1295 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3775 0.9838 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3808 0.9808 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5041 0.0747 1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5036 0.0746 -1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3290 1.0082 -0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3285 1.0082 0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5819 -0.8103 1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5814 -0.8103 -1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4069 0.1233 -0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4064 0.1233 0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5333 -0.7859 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5328 -0.7859 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7788 0.0413 1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7778 0.0420 -1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 1.7093 -1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2456 1.7095 1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6759 -1.5154 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6693 -1.5129 -1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1414 0.1521 -1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1443 0.1469 1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1428 -1.4935 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5136 -2.2047 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 14 1 0 0 0 0 2 24 1 0 0 0 0 3 15 1 0 0 0 0 3 25 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 M END > 119 > 218.272 > C12H10O2S > 17570 > 6 > 1 3 2 > 25 1 -0.2 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.08 15 0.08 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.45 25 0.45 3 -0.53 4 0.1 5 0.1 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > 2 > 4 1 2 donor 1 3 donor 6 4 6 8 10 12 14 rings 6 5 7 9 11 13 15 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 000044A200000001 > 376873 > 20297 > 10465860 71 17313106345286443780 10498660 4 9367351422697692939 10618630 7 18411985753834274348 10751810 167 16443064993318927369 11127187 94 17894631448474275557 11132069 177 12895075136959082465 11471102 22 17775281634611906756 11543360 7 16081095899899312990 12251169 10 16128656344747780180 12363563 72 18410017636562776772 13296908 3 18410571790428729965 13693222 15 17561079202725125664 14115302 16 17313105280313674889 14252887 29 18340767138871490840 14341114 328 15051729836789027795 16752209 62 17458614623606437817 17834072 14 18410565193353669060 1798214 55 10015588306651615659 18186145 218 17313098666159335597 19050596 39 15697996353272930795 19107657 162 18411696573791508852 19862831 5 15647055979521054508 200 152 17489295374440237837 20281475 54 18410582781250079396 20645476 183 15502376746517762691 20645477 70 18262794215505109037 20671657 53 18334298673163073860 20871999 31 17530971267231729516 22646028 28 18410578383198098659 231179 274 8142085364450040406 [...truncated...] > 300.8 8.19 1.68 1.2 0 0.27 0 -4.9 0 0 0 0 -0.01 0.81 > 632989 > 1701 > 2 5 10 $$$$ 176111 Mrv0541 06191410013D 22 24 0 0 0 0 999 V2000 5.1760 -1.7094 0.0008 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.1763 -1.7094 0.0001 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 1.6361 0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0330 1.6362 0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -1.4164 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4374 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1616 -0.6867 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1616 -0.6865 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 0.7075 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1617 0.7075 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3668 -1.3880 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3669 -1.3880 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3669 1.4088 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3667 1.4089 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 -0.6876 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5734 -0.6875 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 0.7084 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5734 0.7086 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3527 -2.4754 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3527 -2.4753 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3555 2.4963 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3553 2.4964 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 M END > 120 > 410.873 > C12H4Br2Cl2O2 > 176111 > 6 > 1 > 22 1 -0.11 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.11 16 0.11 17 0.18 18 0.18 19 0.15 2 -0.11 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 5 -0.17 6 -0.17 7 0.08 8 0.08 9 0.08 > 4 > 7 1 1 hydrophobe 1 2 hydrophobe 1 5 acceptor 1 6 acceptor 6 5 6 7 8 9 10 rings 6 7 9 11 13 15 17 rings 6 8 10 12 14 16 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0002AFEF00000001 > 500635 > 35598 > 10014705 185 18333729100976600765 10062212 137 18412818080147573079 10608611 8 18410853261105276512 11471102 20 18411416207195974468 11806522 49 18336827588798683887 12032990 46 18410577283686431907 12107183 9 17834113048175003643 12236239 1 18410856559639789575 12403259 226 18410568491888929156 12507560 40 18411138056091343215 13073987 5 18411138051812200425 13167823 11 18410571786128539879 13288520 33 18411983524714651302 13862211 1 18410852165894209095 14341114 176 18336272309699109803 15196674 1 18410573985151451139 15536298 74 18413107260537900512 17804303 29 18411983546173390604 17834072 33 18341612637369210774 1813 80 17095241423694371980 18186145 218 17822286873042648598 200 152 18130785672531990019 20645477 70 18413390921690362590 21267235 1 18410581681733332775 21279426 13 18338516339589753254 21452121 103 18342728651121246384 221490 88 18336272326915973730 23402539 116 18341888576412606383 23402655 69 18342736316756953349 23463225 33 18408886230703111028 23 [...truncated...] > 374.32 11.8 2.17 0.63 0 0.04 0 1.07 0 0 0 0 0.02 0 > 78514 > 2216 > 2 5 10 $$$$ 177947 Mrv0541 06191410013D 23 24 0 0 0 0 999 V2000 0.4257 2.6077 -0.0649 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5971 2.4702 0.1550 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3313 -2.9316 0.0249 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0221 -0.1670 2.3082 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.4370 -0.1121 -0.6013 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6551 -0.2685 0.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5074 -0.1051 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9358 -0.1073 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 1.0757 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1643 -1.3380 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7168 -0.1330 0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5462 -0.0835 -1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6416 1.0237 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5549 -1.3902 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 -0.2094 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1083 -0.1350 0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9375 -0.0855 -1.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7185 -0.1111 -0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5923 -2.2627 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2396 -0.1511 1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9521 -0.0630 -2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3964 -0.0667 -2.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 0.6399 0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 16 1 0 0 0 0 5 18 1 0 0 0 0 6 15 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 12 17 2 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 M END > 121 > 342.433 > C12H5Cl5O > 177947 > 6 > 1 3 5 2 4 6 > 21 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 0.18 14 0.18 15 0.08 16 0.18 17 -0.15 18 0.18 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 23 0.45 3 -0.18 4 -0.18 5 -0.18 6 -0.53 9 0.18 > 1 > 3 1 6 donor 6 7 9 10 13 14 15 rings 6 8 11 12 16 17 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0002B71B00000001 > 506633 > 15223 > 10980938 120 18412261774471498996 11471102 20 18410008866609024948 11796584 16 16515678901907844322 12236239 1 17704069599106321711 12553582 1 18268997475494740006 12670546 56 17704069586126539497 13134695 92 18410568474851192764 13140716 1 18266732670830708362 13296908 3 17676491644121376251 13533116 47 18272087206369000099 13538477 17 17346308367041186343 13583140 156 18198908196374945633 14252887 29 18335704918844502082 14386348 63 17749109984868375099 14739800 52 16414897756484631058 15219456 202 18040433330009830133 15375358 24 17894623786147156933 15375462 189 18060421313257485816 16945 1 18411132529201695318 1813 80 17986684662423247454 18186145 218 18341899649002001084 19049666 15 17750505196298901661 19784866 34 18196930196294899444 200 152 18343857814907691511 20279233 1 17822010904340702963 204376 136 18193554695634303532 20600515 1 16226043431631932749 20645477 70 18335975402604477638 21065201 7 16370721504703943395 21267235 1 18342742905268433966 22112679 [...truncated...] > 373.91 9.29 2.25 1.32 4.8 0.2 -0.38 -1.13 -0.79 -3.95 -0.05 2.18 -0.08 0.12 > 767932 > 2209 > 2 5 10 $$$$ 1794427 Mrv0541 06191410013D 43 44 0 0 1 0 999 V2000 -1.0078 1.4574 0.1394 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3759 -1.0402 1.2976 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2792 3.1535 -0.4273 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2927 1.5258 0.5209 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2656 -2.5621 -1.7381 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1308 -3.4529 0.1734 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 0.4509 2.1073 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6628 -1.7287 0.8328 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3949 -0.0879 -1.2882 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8066 -1.0453 -0.0043 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3597 1.0217 0.2742 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3870 -0.4889 0.0218 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7104 -0.2847 -0.9790 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2445 1.7612 -0.7353 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6808 1.2292 -0.7352 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7664 -2.4871 -0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1108 0.8730 0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2015 0.8376 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2573 0.2951 0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6084 0.1919 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5023 -0.7279 0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9585 1.0167 -0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7814 -0.8255 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2376 0.9192 -1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1489 -0.0019 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 1.2592 1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8614 -0.6920 -0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8157 -1.0235 0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7430 -0.6412 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4156 -0.4587 -2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8159 1.6690 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2678 1.7504 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7567 -1.4850 1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3595 3.4687 -0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2037 1.1873 0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2302 -3.4866 -2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 1.2402 -0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1472 -0.1181 1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2241 -1.3748 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2902 1.7621 -1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5199 1.5666 -2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5702 -1.4590 0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7786 -0.9577 -1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 10 1 0 0 0 0 2 33 1 0 0 0 0 3 14 1 0 0 0 0 3 34 1 0 0 0 0 4 15 1 0 0 0 0 4 35 1 0 0 0 0 5 16 1 0 0 0 0 5 36 1 0 0 0 0 6 16 2 0 0 0 0 7 17 2 0 0 0 0 8 23 1 0 0 0 0 8 42 1 0 0 0 0 9 25 1 0 0 0 0 9 43 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 M END > 122 > 354.3087 > C16H18O9 > 1794427 > 8 > 1 21 63 106 119 102 96 146 130 69 112 100 35 135 66 121 93 24 17 54 110 95 92 82 84 72 10 80 125 76 86 137 67 124 39 75 26 132 142 158 128 74 107 23 94 50 18 79 65 141 133 16 44 115 83 68 56 87 134 62 123 30 111 156 53 81 99 37 25 113 77 89 33 136 5 20 31 149 155 157 114 108 4 138 57 47 131 55 70 41 101 49 73 126 13 64 52 129 46 104 98 38 61 6 154 36 103 144 97 14 147 109 85 58 150 127 140 8 117 22 51 12 145 3 42 88 159 19 60 78 32 148 152 2 105 11 139 45 90 9 34 15 143 59 48 120 28 151 29 122 118 7 27 153 71 91 43 116 40 > 34 1 -0.43 10 0.34 11 0.28 14 0.28 15 0.28 16 0.66 17 0.71 18 -0.14 19 -0.18 2 -0.68 20 0.03 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.08 3 -0.68 33 0.4 34 0.4 35 0.4 36 0.5 37 0.15 38 0.15 39 0.15 4 -0.68 40 0.15 41 0.15 42 0.45 43 0.45 5 -0.65 6 -0.57 7 -0.57 8 -0.53 9 -0.53 > 62 > 14 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 5 6 16 anion 6 10 11 12 13 14 15 rings 6 20 21 22 23 24 25 rings > 25 > 4 > 0 > 1 > 0 > 0 > 1 > 10 > 001B617B00000001 > 695883 > 71134 > 10595046 47 18260269676847310276 10803635 8 18341327825324139431 11135609 149 15793395364637434674 11135609 99 18058163935447945374 11315181 36 16630525141765043737 11524674 6 17203326711055562239 11796584 16 18272088275646882718 12236239 1 17894632530595310452 12616971 3 17894911815333697088 12969540 114 15140673700589332536 13167823 11 18260546714900926680 13690498 29 18335980969346031135 14251751 18 18343578573197988810 14251752 14 18335981991574504242 14251757 5 18336549437953132858 14528608 73 17894633665078456892 15183329 4 18187364311988625508 15250474 111 18187912959501238714 16990350 14 16687958921869602760 16992828 155 17243011250766920165 17780758 139 17346606300179847931 17844677 252 18343864433183925704 17870717 6 18343301466134465861 18927931 339 18411983580986946359 20281389 69 11818994089439417596 21033648 144 15936980755268983166 21307412 95 18197203958064547143 21623969 137 16415483761859342068 220451 1 18335707113699293376 22393880 68 18410569604749 [...truncated...] > 461.66 17.58 2.56 1.31 23.55 1.17 -0.07 4.25 4.19 -4.8 0.47 0.3 0.12 -1 > 981935 > 2541 > 2 5 10 $$$$ 181883 Mrv0541 06191410013D 43 47 0 0 1 0 999 V2000 -1.7527 0.3109 -1.6784 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5113 -1.6212 1.5072 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0168 -2.5367 -1.0439 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8583 0.0562 1.1277 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9485 3.1444 0.5438 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1834 -1.6490 -0.3031 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1902 -0.9670 -1.2663 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9933 -0.4700 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4756 -2.4110 0.8097 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1691 -0.7307 -0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7099 0.5941 -0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4255 -1.0547 0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 -0.1497 -1.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 0.1236 -0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9387 -0.3399 1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6649 -0.7650 1.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6741 -0.1815 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9463 0.6586 0.3942 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3507 1.8128 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4992 0.7280 -1.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5924 0.8870 1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6702 0.9762 -1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3010 1.9563 0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 -0.3244 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3010 1.9529 1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0598 -1.5739 -2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2009 -2.7730 1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9846 -3.3118 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0007 0.0984 -2.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1777 -1.1672 1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5929 -2.0175 -1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8476 -1.0034 2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1177 2.6331 -1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3271 0.9665 -2.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3354 1.0013 2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4664 1.4290 -1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0260 0.0745 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3511 -0.5652 1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8701 -1.2748 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5181 1.7513 2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1702 2.4539 0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4573 2.6535 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5690 3.0692 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 3 31 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 23 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 15 30 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 23 2 0 0 0 0 19 33 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 123 > 338.3539 > C20H18O5 > 181883 > 6 > 2 1 > 32 1 -0.36 10 -0.14 11 0.08 12 0.08 13 -0.15 14 0.03 15 -0.15 16 -0.15 17 0.08 18 0.42 19 -0.15 2 -0.36 20 -0.18 21 -0.15 22 -0.29 23 0.08 29 0.15 3 -0.68 30 0.15 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.36 43 0.45 5 -0.53 6 0.42 7 0.42 8 -0.14 9 0.28 > 1 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 3 18 24 25 hydrophobe 5 1 6 7 8 11 rings 6 10 12 13 14 16 17 rings 6 2 6 7 9 10 12 rings 6 4 14 17 18 20 22 rings 6 8 11 15 19 21 23 rings > 25 > 2 > 0 > 0 > 0 > 0 > 1 > 3 > 0002C67B00000002 > 886584 > 6132 > 10042902 136 10809932689973662545 10291535 26 17489872639171374201 10498660 4 17775000133892039121 105312 117 17846500309735732357 11046707 91 8935000364948107605 11370993 144 18408882919620948858 11405975 8 18411979144502227934 11552529 35 16951987255943740002 11796584 16 11170726397368861832 12107183 9 18121208788963262530 12236239 1 18040431130970932415 12390115 104 18338807732073348001 12403259 118 17385724673433592133 12403814 3 17385439930012766085 12422481 6 17313377869071660876 12596602 18 16878234150620096465 12633257 1 15719690791731631457 12788726 201 17754753932599446771 12969540 114 16630529513925504981 13224815 77 15647047196787824510 13544653 18 12468648243749927951 13583140 156 17774998033542326566 13965767 371 17753615637606567245 14251764 38 18197212770683303720 14341114 328 17677064489727154165 14739800 52 18341877594255382944 14848178 5 7925625592295042689 14950920 106 15719684207362604673 14955137 171 16877950395595441654 15209294 21 1826082929326 [...truncated...] > 485.14 12.03 2.29 1.56 9.35 0.42 -0.19 7.38 3.08 -3.09 0.37 0.34 -0.03 -0.48 > 110321 > 2529 > 2 5 10 $$$$ 183016 Mrv0541 06191410013D 22 24 0 0 0 0 999 V2000 -5.1545 -1.7492 0.0010 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.1703 1.7122 0.0014 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.1912 -1.6907 0.0010 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.0329 1.6538 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0137 -1.4216 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 1.4322 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1512 -0.6970 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1577 0.6970 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 -0.6865 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1656 0.7077 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3532 -1.4040 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3659 1.3929 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3804 -1.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3676 1.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5630 -0.7091 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5693 0.6869 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5838 -0.6764 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5774 0.7196 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3332 -2.4913 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3560 2.4803 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3713 -2.4697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3512 2.5019 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 M END > 124 > 455.324 > C12H4Br3ClO2 > 183016 > 6 > 1 > 22 1 -0.11 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.11 16 0.11 17 0.11 18 0.18 19 0.15 2 -0.11 20 0.15 21 0.15 22 0.15 3 -0.11 4 -0.18 5 -0.17 6 -0.17 7 0.08 8 0.08 9 0.08 > 4 > 8 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 5 acceptor 1 6 acceptor 6 5 6 7 8 9 10 rings 6 7 8 11 12 15 16 rings 6 9 10 13 14 17 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0002CAE800000001 > 506029 > 40674 > 10014705 185 18334010575958586149 10608611 8 18410853265405518564 11471102 20 18411416207185437956 11806522 49 18336827593093657687 12032990 46 18410577287986680454 12107183 9 17834113048201383899 12236239 1 18410293609686368259 12403259 226 18410568491888922656 12403259 415 18131064991150671729 12507560 40 18411138056091336719 13073987 5 18410855481629378795 13167823 11 18410853265416055075 13288520 33 18411983524719932550 13862211 1 18410852165888940838 14341114 176 18408611370076204611 15196674 1 18410573989451693191 15536298 74 18413107264838136066 17804303 29 18412266120667003788 17834072 33 18341894112335378414 1813 80 17095241423673266468 18186145 218 17822005398039564182 200 152 18130785676858605847 20645477 70 18413390925990604638 21236236 1 18412544319543737391 21267235 1 18410863161010285474 21279426 13 18338798918362502983 21452121 103 18342728655405670664 221490 88 18336272326926529730 23402539 116 18342170047136567247 23402655 69 18342736316783327109 235 [...truncated...] > 378.39 12.05 2.21 0.63 0.02 0.03 0 0.53 0 -0.26 0 -0.03 0.01 0 > 78768 > 2259 > 2 5 10 $$$$ 183679 Mrv0541 06191410013D 33 34 0 0 1 0 999 V2000 -0.6429 -2.4096 -1.8858 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0443 -3.2039 0.5102 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8273 -3.4910 0.3886 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6347 1.5373 0.1246 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6843 2.5611 -0.5054 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4056 -0.9622 0.5480 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9791 -0.2758 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5362 -0.0308 0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5311 -2.4063 -0.0963 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4497 0.4015 1.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6497 -0.3873 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3835 0.3663 1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7466 0.4431 -1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6958 1.0195 1.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8959 0.2306 -0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4191 0.9340 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4414 1.2373 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8044 1.3143 -1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6518 1.7115 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3205 1.4104 -1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4646 -1.1950 1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8920 0.4744 2.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2886 -0.8854 -1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2359 0.0082 2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0806 0.2064 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0978 1.5667 2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4015 0.1314 -1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0945 1.5390 1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9562 1.6901 -2.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1656 2.7284 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5665 0.3659 -1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2692 1.9485 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7654 1.8863 -1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 9 1 0 0 0 0 3 9 1 0 0 0 0 4 16 1 0 0 0 0 4 20 1 0 0 0 0 5 19 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 15 2 0 0 0 0 11 23 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 13 18 2 0 0 0 0 13 25 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 17 19 2 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 M END > 125 > 331.622 > C15H13Cl3O2 > 183679 > 6 > 1 6 8 3 7 2 4 5 > 29 1 -0.29 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.08 2 -0.29 20 0.28 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.29 30 0.45 4 -0.36 5 -0.53 6 0.29 7 -0.14 8 -0.14 9 0.87 > 4 > 4 1 4 acceptor 1 5 donor 6 7 10 11 14 15 16 rings 6 8 12 13 17 18 19 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0002CD7F00000001 > 739136 > 20297 > 10165383 225 18339942457932437785 10498660 4 18412258415760133401 105312 117 18411142441643583364 107951 10 18337685190931742558 12173636 292 18264764535815163814 12500047 106 18341050813345950386 12633257 1 14851895763120412476 12707595 3 10231741301993673545 12730499 353 18267029367118878913 12788726 201 18120360206220178395 12892183 10 15140956197694913021 13134695 92 17543338367915732535 13294875 104 18058428951275904354 13681431 1 17478048255093395511 14142880 1 18262790882415360959 14341114 328 15936989490710827700 15163728 17 18265906760919650485 15342168 16 18262796264257783165 15534591 1 18113899411617900650 16752209 62 18195789980892800850 16945 1 18335982081800881883 17357779 13 17769641328935066255 1741750 31 18411415128963933032 17980427 23 17022911159726615661 18186145 218 18131075900367349808 18785283 64 18117276947771338882 19765921 60 18201143361574610643 200 152 12319739167734140180 204376 136 18408604747110163409 20600515 1 17547026576560418843 2064 [...truncated...] > 405.46 7.86 3.38 1.51 5.66 3.4 0.15 -8.37 1.33 -2.31 0.23 0 0 0.24 > 834618 > 2322 > 2 5 10 $$$$ 19539 Mrv0541 06191410013D 26 27 0 0 0 0 999 V2000 0.8865 -0.8549 -0.9197 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7955 0.2848 0.5770 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9990 -1.8281 0.3161 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2080 -0.1048 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4204 -0.7278 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5423 0.0413 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0888 -0.5080 -0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1178 1.2871 -0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4519 1.4333 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2396 2.0562 -0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1131 -0.2141 1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2340 -0.4642 -1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 0.1359 1.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4449 -0.1143 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4898 0.1857 0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8065 -0.6080 0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -1.8136 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8069 1.8004 -0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3003 2.0702 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1703 3.1401 -0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2241 -0.2690 1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2003 -0.6971 -2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3603 0.3642 2.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3528 -0.0756 -1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4328 0.4569 1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6433 -0.1630 0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 16 1 0 0 0 0 2 26 1 0 0 0 0 3 16 2 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 15 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 126 > 214.2167 > C13H10O3 > 19539 > 6 > 3 11 6 14 7 13 15 4 1 9 2 12 10 8 5 17 16 > 26 1 -0.17 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.63 17 0.15 18 0.15 19 0.15 2 -0.65 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.5 3 -0.57 4 0.08 5 -0.15 6 0.09 7 0.08 8 -0.15 9 -0.15 > 3 > 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 2 3 16 anion 6 4 5 6 8 9 10 rings 6 7 11 12 13 14 15 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00004C5300000003 > 56358 > 30505 > 10726558 24 9727364536513045901 11132069 177 18343019995315494463 11471102 20 16415478247094985562 11552529 35 15912755228222278663 11615757 297 17022904536660178428 12236239 1 17385445405979958646 12251169 10 18271803548883920413 12932764 1 17774710983608018270 13214271 11 18343861109063224765 13581323 91 18334572430394367718 13764800 53 18200588077832305712 14251717 144 15285357314949728058 14289901 80 18260552178004433720 14943859 89 12823293507043257263 15219456 202 17917710150169981772 15309172 13 17131828755139611902 15342168 16 16987985245531664840 15375462 189 17530963600688648147 15653759 3 18343862195436749344 17844478 74 17988922249831167736 18186145 218 16271919407544442260 18222031 100 18340200899178803471 200 152 15864066563968025532 20510252 161 18270964540023885785 20645477 70 14056716825409890832 21069387 34 14851888010788261264 21486144 27 16773784922816268606 22079108 93 15984811679698483503 22646028 28 17385438800177858770 22854114 59 1777556534682 [...truncated...] > 311.66 9.11 1.41 1.12 0.07 0.42 -0.2 -1.65 -2.11 1.48 0.11 -1.13 -0.04 0.39 > 677885 > 1699 > 2 5 10 $$$$ 1982 Mrv0541 06191410013D 20 19 0 0 1 0 999 V2000 -2.2041 0.7350 1.0825 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 0.2663 -0.2061 P 0 0 1 0 0 0 0 0 0 0 0 0 -0.6617 -1.3110 -0.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6876 1.1333 -1.4375 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2773 -0.1844 -1.0788 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8725 0.4770 0.6445 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1032 0.2210 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 0.4783 1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6985 0.4846 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6399 -2.3001 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8407 0.8003 1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1511 1.4722 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1924 0.4275 0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2454 -0.2779 1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5798 0.6980 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7474 -0.5506 -0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6944 1.1517 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6063 -2.3318 0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1554 -2.1000 1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4561 -3.2715 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 10 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > 127 > 183.166 > C4H10NO3PS > 1982 > 6 > 3 113 71 92 30 124 69 37 28 123 100 45 82 25 103 66 6 91 84 48 40 57 108 111 99 105 58 75 110 97 35 128 24 38 46 109 80 118 21 60 115 62 53 112 76 120 54 34 26 93 49 43 42 67 90 15 55 126 106 122 12 104 61 18 81 77 117 47 98 101 107 59 88 116 39 27 13 51 44 85 29 52 64 8 121 94 119 16 68 102 87 63 19 5 50 83 32 9 7 127 89 17 72 14 96 86 125 74 78 79 20 36 31 1 4 33 10 95 2 73 65 22 41 56 23 11 114 70 > 11 1 -0.48 10 0.28 11 0.37 2 1.48 3 -0.55 4 -0.7 5 -0.57 6 -0.69 7 0.57 8 0.06 9 0.23 > 4 > 2 1 5 acceptor 1 6 donor > 10 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 000007BE00000003 > 56512 > 10148 > 10219947 1 18114191808838973481 12932764 1 18040701594326638440 14325111 11 17418097581241606057 14993402 34 18187093879209361293 15775835 57 18334850615157098130 20653085 51 15769231469721599457 23235685 24 18130780157662262776 5084963 1 17560809783858888681 528862 383 18116143372773821307 > 190.91 4.92 1.56 1.18 0.07 1.31 -0.16 -1.69 1.05 0.53 0.19 -0.13 -0.24 0.17 > 321378 > 1308 > 2 5 10 $$$$ 1988 Mrv0541 06191410013D 38 38 0 0 0 0 999 V2000 -0.2175 -4.1065 0.8848 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5767 0.7193 -0.0641 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8706 -2.1033 -0.2605 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4325 -0.2495 -0.2633 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8496 0.2866 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8961 0.2092 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9491 0.8439 1.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7740 -0.4016 -2.0934 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3961 0.6935 -0.8628 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1302 0.7258 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1832 1.3607 1.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2737 1.3016 0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2003 0.9220 2.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7723 -1.6013 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3709 0.6200 -3.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3449 -2.4509 0.5727 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5407 1.6250 -0.5832 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7651 1.6053 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7335 -0.8513 -2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -1.2332 -2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6468 0.3137 -1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9574 1.6950 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9885 0.6890 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3123 1.8142 2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2344 1.7048 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9293 1.6620 2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6923 -0.0488 2.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1269 1.2249 3.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 1.0817 -2.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3004 0.1366 -4.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1129 1.4225 -3.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6808 -2.0472 1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1824 -2.5250 -0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1206 2.6366 -0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8176 1.3271 -1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5296 2.2937 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1903 0.5973 0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5014 1.8887 1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 14 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 16 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > 128 > 269.767 > C14H20ClNO2 > 1988 > 8 > 1 42 43 38 27 2 34 32 17 24 9 23 29 40 48 18 44 36 31 7 33 25 35 19 45 41 46 37 8 15 22 4 47 12 11 28 3 30 21 39 13 14 6 5 10 20 26 16 > 19 1 -0.29 10 -0.15 11 -0.15 12 -0.15 13 0.14 14 0.57 16 0.35 17 0.28 2 -0.56 23 0.15 24 0.15 25 0.15 3 -0.57 4 -0.48 5 0.12 6 -0.14 7 -0.14 8 0.14 9 0.58 > 7 > 4 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 6 5 6 7 10 11 12 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000007C400000001 > 653817 > 20299 > 10064457 181 18408316674900383275 11582403 64 16911668078727609856 12423570 1 15762415842091288858 12532896 13 18411975892826700587 12716301 132 18267573775007361275 13132413 78 17335321754482206616 13294875 104 18128236922721342947 13464514 151 17917991646352847761 13898156 1 17315346175115848414 14004458 79 17830189252042796895 14817 1 17978776136881780006 15852999 172 18342745126098744494 16945 1 17975963577758893594 17357990 137 17531253880306124284 18186145 218 18201727202186071797 20600515 1 17181332290854160767 22112679 90 17314219145806550628 23419403 2 17485686850065402807 23493267 7 18198332047939915128 23526113 38 17846786186737397021 23557571 272 17541380575940552894 23559900 14 18344148086462649646 25 1 17846492630091964521 2748010 2 17058650905162059656 276578 36 18336822001019871129 298252 57 17460911494595859636 427121 178 18411700959269700689 6442390 28 18410578422475446235 68419 9 17460886347462224830 6992083 37 17459729579820636910 81228 2 180499936 [...truncated...] > 355.58 5.28 3.07 2.28 5.86 5.16 -1.01 -4.8 -0.03 1.18 1.11 -1.68 -0.93 0.43 > 708606 > 2129 > 2 5 10 $$$$ 20393 Mrv0541 06191410013D 42 42 0 0 1 0 999 V2000 -0.0060 -0.5112 0.2161 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0498 -0.5333 2.2616 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6472 2.5795 0.2456 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 2.0759 0.2814 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3872 -0.2804 -0.2002 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7573 -0.3332 0.5083 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2175 0.9190 -1.1596 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9441 -0.4173 -0.4572 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2674 -0.3520 0.8509 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2989 -0.4520 0.2552 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3080 2.2900 -0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4825 -0.5094 -0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0742 -0.5885 1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3253 -0.7517 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0347 0.3564 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7409 -2.0381 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2063 0.1716 -0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9124 -2.2227 -0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6451 -1.1179 -1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6022 1.7156 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2992 -1.1806 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7864 -1.2133 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8762 0.5391 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9571 0.8602 -1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 0.8420 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8398 -1.3108 -1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9419 0.4478 -1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2595 0.5457 1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4363 -1.2195 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3993 0.4372 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3368 -1.3227 0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2841 2.4489 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1738 3.0710 -1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5318 2.4309 0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4220 -0.5344 -0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4992 0.3675 -1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4350 -1.4055 -1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1751 -2.9030 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7927 1.0111 -1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2537 -3.2267 -0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5555 -1.2622 -1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3475 3.4919 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 20 1 0 0 0 0 3 42 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 M END > 129 > 278.3435 > C16H22O4 > 20393 > 1 > 1 682 428 67 714 123 374 486 287 28 444 177 110 236 401 268 260 506 267 45 631 39 186 327 6 452 731 668 308 245 484 5 366 134 74 720 175 560 8 15 470 347 208 367 100 158 125 140 73 168 543 316 703 71 229 466 197 710 754 647 666 241 3 68 150 143 38 494 756 180 259 36 278 64 12 148 554 675 7 35 293 510 282 509 61 153 190 2 106 66 325 146 98 693 145 207 43 32 256 19 418 192 75 157 18 4 156 313 30 55 239 627 128 69 252 426 13 381 182 167 425 163 85 40 14 201 122 185 341 42 228 183 275 137 222 142 160 > 18 1 -0.43 13 0.63 14 0.09 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.63 3 -0.65 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.5 9 0.28 > 9 > 8 1 11 hydrophobe 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 20 anion 5 5 6 7 8 10 hydrophobe 6 14 15 16 17 18 19 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00004FA900000001 > 46853 > 40656 > 10366900 7 17822017480051398721 10498660 4 16950558831393742285 12236239 1 17418100901150910667 12730499 353 18260274070002917739 13533116 47 18202565107492790601 13836976 161 17917715707826534278 14170010 4 18342455959262842016 14528608 73 18187079564494969471 17844677 252 18341336613439325513 20645477 70 18272938215193645270 21279426 13 18335129853374330205 221357 26 18409169883080632340 22289505 5 18334293145666478932 23559900 14 18186525436019278251 2871803 45 18113054934995400917 29717793 49 17989210334999696479 3004659 81 17775569727663995103 3060560 45 18412830187992898006 42630746 31 18343017826673547120 46194498 28 18412830174769899220 465052 167 17847065497573207095 5281201 14 18411421670230851332 6327066 14 17903921402939343524 > 388.11 13.75 2.16 1.19 24.27 1.1 -0.32 -4.04 4.25 -2.58 0.2 -0.36 -0.19 0.76 > 784754 > 2267 > 2 5 10 $$$$ 20774 Mrv0541 06191410013D 54 56 0 0 0 0 999 V2000 -2.0483 -1.1026 0.8557 Si 0 0 1 0 0 0 0 0 0 0 0 0 2.0535 -1.1525 -0.7712 Si 0 0 2 0 0 0 0 0 0 0 0 0 -0.8174 -1.6132 -2.0142 Si 0 0 2 0 0 0 0 0 0 0 0 0 0.8246 -1.4541 2.1292 Si 0 0 1 0 0 0 0 0 0 0 0 0 -1.6879 -1.8400 -0.5996 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6520 -0.7830 1.7133 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6556 -0.9051 -1.6498 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6967 -1.7810 0.7352 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8099 0.5686 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8071 0.5502 -0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2441 -2.1200 1.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2550 -2.2360 -1.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7755 -0.5026 -3.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5578 -3.2652 -2.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7764 -0.2538 3.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5735 -3.0391 3.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0056 0.6628 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2045 0.7239 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2106 1.7836 0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 1.7104 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5683 1.8980 -0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7613 1.9823 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7733 3.0189 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5568 2.9689 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9521 3.0760 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9374 3.1047 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1686 -2.3033 1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8070 -3.0897 2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5029 -1.6083 2.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8019 -3.2057 -1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -1.7719 -2.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1594 -2.4200 -1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8931 0.4990 -2.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2468 -0.4100 -4.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7696 -0.9151 -3.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5189 -3.7169 -3.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0238 -3.1349 -3.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0199 -3.9585 -2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 -0.0747 4.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7632 -0.6569 3.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9120 0.7063 2.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0085 -2.8438 4.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0387 -3.7816 2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5370 -3.4653 3.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5089 -0.2391 -0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8765 -0.1303 -0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2901 1.7796 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9192 1.6394 -0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4858 1.9428 -1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8362 2.0883 0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2933 3.9363 0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9153 3.8428 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3900 4.0377 -0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3709 4.0845 0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 9 17 2 0 0 0 0 9 19 1 0 0 0 0 10 18 2 0 0 0 0 10 20 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 21 1 0 0 0 0 17 45 1 0 0 0 0 18 22 1 0 0 0 0 18 46 1 0 0 0 0 19 23 2 0 0 0 0 19 47 1 0 0 0 0 20 24 2 0 0 0 0 20 48 1 0 0 0 0 21 25 2 0 0 0 0 21 49 1 0 0 0 0 22 26 2 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 M END > 130 > 420.7545 > C18H28O4Si4 > 20774 > 8 > 10 9 5 13 8 4 7 3 2 1 6 12 11 > 36 1 0.9 10 -0.22 11 -0.08 12 -0.08 13 -0.08 14 -0.08 15 -0.08 16 -0.08 17 -0.15 18 -0.15 19 -0.15 2 0.9 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 0.76 4 0.76 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.59 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.59 7 -0.59 8 -0.59 9 -0.22 > 36 > 2 6 10 18 20 22 24 26 rings 6 9 17 19 21 23 25 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000051260000000A > 282517 > 10149 > 10165383 225 17345213266134047467 10382601 240 15503520139737153002 10871710 139 17767407155281977213 11370993 70 18202003209263311004 11552529 35 17100877722499385514 11582403 64 18409162203636818031 12107698 1 18409738373499842635 12156800 1 17414114153503549376 12166972 35 17201642138592562094 12403814 3 17914912060581373555 12633257 1 17676753298140514504 12788726 201 18196631090625203711 13383661 66 10512608476613794352 13583140 156 18267322978914065047 13994607 96 17902805389508516132 14142880 1 17459183144032403379 14178342 30 17240773916528732187 14251751 93 18341049743535532128 14468879 13 18341338863337407585 15082195 135 17769641015861714669 15219462 58 18041290898036312435 17921350 177 17686890627407457044 17974551 9 16953385573105223409 17980427 23 17905580252056347307 17980427 26 18114172004650209454 19930381 70 16037166347309566060 20600515 1 15223694189907898110 20691752 17 15140685773811421970 21033648 29 16154272672822094125 21475661 188 183337357147 [...truncated...] > 584.44 7.68 4.25 3.17 0.53 1.88 0.47 7.42 -0.82 -0.02 -0.19 -0.15 -3.55 0.07 > 1146877 > 3487 > 2 5 10 $$$$ 2078 Mrv0541 06191410013D 38 38 0 0 0 0 999 V2000 1.5686 3.3149 2.1167 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4820 -1.2888 -0.6629 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 1.4956 0.1963 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6971 0.2159 -0.3074 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6857 -0.0732 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 0.5888 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9437 -0.9930 0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3694 1.5898 -1.7507 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1332 -1.7081 1.7472 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9957 0.3110 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2750 -1.2708 1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3010 -0.6187 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3598 -0.6680 -1.2858 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4017 1.2463 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2655 0.9472 -3.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5391 -3.0135 1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5655 2.0925 1.3080 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1552 -2.1680 -1.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1622 2.3489 -1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4526 2.1509 -1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2023 -1.9230 2.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 -1.0720 1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8060 0.8093 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5282 -1.9945 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7190 -0.0308 -2.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -1.4125 -1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3376 -0.8358 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4681 0.2025 -3.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0594 1.7126 -3.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2023 0.4496 -3.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2420 -3.7686 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 -3.4023 1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6816 -2.9282 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1263 1.4755 2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2148 2.6287 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5378 -1.6167 -2.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4857 -2.9680 -1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9994 -2.6157 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 13 1 0 0 0 0 2 18 1 0 0 0 0 3 14 2 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 12 2 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 12 27 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 17 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > 131 > 269.767 > C14H20ClNO2 > 2078 > 8 > 1 16 12 24 11 7 8 19 17 21 15 23 9 18 10 2 20 22 14 3 6 13 5 4 > 19 1 -0.29 10 -0.15 11 -0.15 12 -0.15 13 0.58 14 0.57 17 0.35 18 0.28 2 -0.56 23 0.15 24 0.15 27 0.15 3 -0.57 4 -0.48 5 0.12 6 -0.14 7 -0.14 8 0.14 9 0.14 > 7 > 5 1 15 hydrophobe 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 6 5 6 7 10 11 12 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000081E00000001 > 695937 > 25373 > 12423570 1 12572018120554629676 14251745 187 17894923883812302750 14761567 1 17900530186306868589 14817 1 14887277742375123965 15375462 175 17530686493777995295 15852999 172 17906730663257301411 16945 1 17845383300321677409 23419403 2 18411415120205511828 23526113 38 18411129208833214450 23558518 356 17836952009548567310 2748010 2 17968384571057474195 3286 77 18342188764609519223 5255222 1 17968658190512360191 68419 9 16970266237555483194 77492 1 16271938115868134589 > 355.58 4.03 3.19 2.45 0.46 0.54 1.3 -0.71 0.64 -2.71 -1.78 0.16 0.65 2.36 > 710659 > 2125 > 2 5 10 $$$$ 20965 Mrv0541 06191410013D 30 30 0 0 0 0 999 V2000 -5.3564 0.0001 -0.0783 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.9648 -3.2503 0.5489 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1700 2.5237 -0.3314 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5882 0.4143 -2.3961 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7638 0.1840 -0.4674 P 0 0 1 0 0 0 0 0 0 0 0 0 0.6420 -0.7254 0.2694 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1329 -0.5368 0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7650 1.5293 0.4478 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7152 -0.5652 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3652 -1.9024 -0.2606 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6357 2.6001 0.1248 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5742 -1.6545 0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2239 0.7157 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6987 -2.3165 0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4364 3.7171 1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6028 0.9086 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9532 -1.4616 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4674 -0.1800 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 -2.5125 0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3742 -2.0425 -1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6706 2.2453 0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 2.9692 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5740 1.5792 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9099 -3.3679 0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5072 -1.7027 -0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7063 -2.1683 1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0944 4.5623 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 4.0645 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6421 3.3644 2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6236 -2.3140 0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 12 1 0 0 0 0 3 16 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 17 2 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 M END > 132 > 394.049 > C10H12BrCl2O3PS > 20965 > 8 > 1 18 9 11 19 12 8 10 5 23 6 16 22 4 20 17 13 7 15 3 21 14 2 > 18 1 -0.11 10 0.28 11 0.28 12 0.18 13 -0.15 16 0.18 17 -0.15 18 0.11 2 -0.18 23 0.15 3 -0.18 30 0.15 4 -0.68 5 1.49 6 -0.35 7 -0.55 8 -0.55 9 0.08 > 6 > 2 1 1 hydrophobe 6 9 12 13 16 17 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000051E500000001 > 270081 > 10148 > 10608611 8 18339359772467205889 12403259 226 18336824204375238085 12403260 363 18341608192526367733 12507560 14 18271805679477979614 12930653 34 17906730654804412730 13140716 1 18409739482313503419 13533116 47 18409448111431345231 14178342 30 17828201326477199074 14223421 5 18194120948069091168 14466204 15 18193552259844274824 14866123 147 16828126859080107394 15295992 7 18337123310340048073 16945 1 17973738153344576295 17802600 8 18336546032312488221 17804303 29 18335143042326949518 18186145 218 18272381866652469401 20369508 70 18412829079490090630 20600515 1 17985555455359860096 20645477 56 18262235642097092529 21524375 3 18260834739903548499 23366157 5 18114741650742144040 23402539 116 18128245684375427310 23419403 2 16315519759248894621 23559900 14 18341608248202895098 2748010 2 18051147074748927151 3004659 81 17970354724650203478 3084891 72 18051129186072917810 3286 77 18409449159129078645 350125 39 18334862675789398269 5104073 3 18338241561189906555 59755656 215 [...truncated...] > 370.2 8.57 3.8 1.14 2.64 1.41 0.77 -1.1 -0.28 -2.97 -1.43 -0.84 0.42 0.82 > 687273 > 2393 > 2 5 10 $$$$ 213031 Mrv0541 06191410013D 36 37 0 0 0 0 999 V2000 1.7892 2.6099 0.0486 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7791 1.5555 0.4220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3811 -1.6110 -0.6091 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9967 -1.3945 0.3069 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 0.4132 -0.3463 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5781 0.4484 -0.6821 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7969 -0.4679 -0.8964 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7570 1.3270 0.5697 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1770 -1.2573 0.3570 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1448 0.5232 1.8115 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3731 -0.3439 1.5613 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3684 1.3352 -1.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3285 -0.3871 -0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1298 -0.0069 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1516 0.9104 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3854 -1.3700 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4598 0.4548 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6933 -1.8257 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7306 -0.9133 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6258 -1.1665 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6615 0.1436 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5622 2.0495 0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8782 1.9350 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4253 -2.0166 0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1088 -1.8030 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3470 1.2098 2.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3045 -0.1091 2.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2462 0.2989 1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5873 -0.9466 2.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0690 0.7413 -2.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2964 1.8569 -2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6100 2.1117 -1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3206 1.4226 -0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6507 -2.1467 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8986 -2.8927 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5967 -0.6388 0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 17 1 0 0 0 0 3 13 2 0 0 0 0 4 19 1 0 0 0 0 4 36 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 M END > 133 > 302.196 > C14H17Cl2NO2 > 213031 > 6 > 2 8 11 5 12 19 16 18 17 1 15 10 3 14 9 13 6 7 4 > 17 1 -0.18 13 0.57 14 0.12 15 0.18 16 -0.15 17 0.18 18 -0.15 19 0.08 2 -0.18 3 -0.57 33 0.37 34 0.15 35 0.15 36 0.45 4 -0.53 5 -0.55 6 0.06 > 42 > 5 1 3 acceptor 1 4 donor 1 5 donor 6 14 15 16 17 18 19 rings 6 6 7 8 9 10 11 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0003402700000002 > 520236 > 25372 > 10366900 7 17531248357078414723 11046707 91 14418138426189036203 11315181 36 15068620504640185084 11552529 35 18126574650493883083 11615757 297 18342455950029309513 11796584 16 16661759952550218050 12236239 1 17775566446334906337 12251169 10 18342179981237712607 12507557 5 18412537700107772657 12507560 40 18333730204355772061 12633257 1 18338815458740749411 12670546 56 17775280581880585257 12916754 54 18409445921024209631 13224815 77 18411419518214813476 13296908 3 18114177501912397132 13583140 156 17968366866806615035 13675066 3 18114177523724863148 14004511 7 17489306356434061283 14144814 61 18343017774622178052 14289901 80 17095529465380685022 14341114 176 18412271648406016963 14341114 328 17774736328479050947 14386348 63 17603307055170915875 15081414 286 18342176687768488440 15196674 1 18411696573939390388 15309172 13 18343304747505531647 15653759 3 17749108859497246877 18186145 218 18343302565777839044 18219364 16 18336823104752535269 18785283 64 1797119606112419 [...truncated...] > 378.03 9.92 2.05 1.27 2.87 0.41 0.06 -1.01 2.53 1.62 -0.08 -1.85 0.32 0.28 > 780044 > 2188 > 2 5 10 $$$$ 21387 Mrv0541 06191410013D 27 30 0 0 0 0 999 V2000 -3.7024 -1.5400 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4637 0.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9266 -0.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3940 -0.8323 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9207 1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3835 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8568 1.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9228 -2.1521 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4472 -2.4218 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0156 2.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3856 2.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7668 -0.5450 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2999 1.8261 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7627 -1.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 0.7375 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 0.7748 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6779 -0.5823 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5891 -3.0099 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 -3.4592 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3124 3.6519 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0824 3.1804 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6746 2.8476 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1374 -2.6550 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9635 1.5407 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2799 0.9926 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7437 -0.7921 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3498 -2.3363 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 12 2 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 14 2 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 13 22 1 0 0 0 0 14 17 1 0 0 0 0 14 23 1 0 0 0 0 15 17 2 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 M END > 134 > 218.25 > C16H10O > 21387 > 4 > 1 > 21 1 -0.53 10 -0.15 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.15 19 0.15 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.45 8 -0.15 9 -0.15 > 0 > 5 1 1 donor 6 2 3 4 6 8 9 rings 6 2 3 5 7 10 11 rings 6 2 4 5 12 13 16 rings 6 3 6 7 14 15 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0000538B00000001 > 607471 > 25504 > 10967382 1 18410575041829547942 11132069 177 18339355258567055376 11471102 20 18410287004464543077 11578080 2 17273386544253517313 11680986 33 18120938574873388643 12382932 28 18340204064195011224 13132413 78 18412545401021233220 13140716 1 18339078159977344792 13221675 6 18410855477355685670 14790565 3 18338255836976233300 15196674 1 18410855456028405796 15442244 35 18122060901705388826 15536298 74 18343864420351082360 16945 1 18266741474690680036 193761 8 17834113421963810178 19591789 44 18410858737378658406 20510252 161 18344146986091542912 20905425 154 18052820239219905718 21267235 1 18410865342895778926 21501502 16 18409731729190405144 22721475 48 18409735074996380432 2334 1 18410855451554070956 23402539 116 18342164545394445222 23419403 2 16112811394359449992 23463225 33 18336264557209157424 23559900 14 18342741785452769766 238 59 17539645215969339821 2748010 2 18411135796959670620 335352 9 17978510836498432437 34934 24 18265606589802022441 5104073 3 18411136918 [...truncated...] > 343.98 5.21 2.91 0.61 0.12 0.31 0 -0.78 0 0.14 0 -0.02 0.01 0 > 80584 > 1756 > 2 5 10 $$$$ 21803 Mrv0541 06191410013D 23 23 0 0 0 0 999 V2000 -0.7117 3.2406 0.3205 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6799 -0.3739 0.0444 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3806 -2.6591 -0.3292 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3058 -1.1837 -1.9544 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1974 -0.2799 -0.2296 P 0 0 1 0 0 0 0 0 0 0 0 0 1.0171 0.8165 -0.0473 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9346 -1.2386 1.0604 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5088 0.5478 0.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6929 -0.7277 -0.1644 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3285 0.5672 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2274 1.6099 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5839 1.3049 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9960 -0.0153 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0198 -0.9857 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7717 -2.3600 1.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8850 1.7370 -0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3187 2.0969 0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6491 -2.6807 2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8196 -2.0974 1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4794 -3.1804 0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1078 1.5231 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7815 2.1398 0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0843 2.4776 -0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 M END > 135 > 322.533 > C7H7Cl3NO3PS > 21803 > 6 > 1 14 16 26 3 20 12 15 17 6 22 25 11 19 21 24 23 13 18 9 8 7 5 10 4 2 > 17 1 -0.18 10 0.39 11 0.18 12 -0.15 13 0.18 14 0.49 15 0.28 16 0.28 17 0.15 2 -0.18 3 -0.18 4 -0.68 5 1.49 6 -0.35 7 -0.55 8 -0.55 9 -0.62 > 4 > 1 6 9 10 11 12 13 14 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000552B00000001 > 270086 > 5074 > 11578080 2 17604413099470622444 12553582 1 18340479062661817107 12932764 1 18116165363153868116 13140716 1 17979633756009766633 14022347 108 18267609969050283015 14252887 29 18201172025922742763 15375462 189 18335419114366605835 15442244 35 18120087287018066874 15669948 3 18343294894597308047 16752209 62 18194119621119453495 16945 1 18052260587848632381 193761 8 17475519374644964725 20510252 161 18201724994588699697 20645476 183 17749973097375577815 20711985 365 18265325106208932081 21029758 11 18272085028915695345 21501502 16 18339641127248038440 21618674 68 18272377464042115452 22213442 358 18197782313189244053 23184049 29 18266735788438797296 23402539 116 18339076124753670532 23463225 33 18336543820214537107 23552423 10 18120089748118762309 23557571 272 18272660038667668772 23559900 14 18057328288507027278 23598291 2 17607538929376407430 23598294 1 18339365137050053585 2748010 2 18342457075569223573 312423 11 18264500494026201096 3312278 4 18336265755410172051 3493 [...truncated...] > 319.99 7 3.02 1.1 0.58 0.79 0.24 -0.95 0.07 0.02 -0.37 -1.15 -0.69 -0.64 > 598018 > 2051 > 2 5 10 $$$$ 21804 Mrv0541 06191410013D 29 29 0 0 0 0 999 V2000 -0.6515 -2.9263 1.4064 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0537 -0.1923 -0.0194 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0717 1.9966 -1.4082 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7386 0.4047 -0.6781 P 0 0 2 0 0 0 0 0 0 0 0 0 3.2188 -0.0798 -0.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4868 1.7524 0.1884 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7473 -0.6720 0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5461 0.5963 -2.1562 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1482 0.4946 -0.6019 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7065 -1.3114 -0.7331 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6311 1.7268 1.5981 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6187 -0.5860 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0960 -1.5532 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3403 3.1067 2.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3743 -1.5703 0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7583 -1.4374 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3382 -0.3396 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4967 0.5899 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0343 -2.1195 -0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7340 -1.2683 -1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9364 1.0007 2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6531 1.4311 1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5036 -2.4982 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7712 -0.7403 -0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0780 -1.5800 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4454 3.1235 3.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0221 3.8463 1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3239 3.4191 1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3838 -2.1901 1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 M END > 136 > 334.521 > C9H11Cl3NO4P > 21804 > 8 > 1 8 27 31 11 18 39 6 2 15 38 35 16 21 34 12 17 10 24 20 7 13 26 9 5 25 19 4 30 23 40 28 22 3 37 29 14 32 36 33 > 17 1 -0.18 10 0.28 11 0.28 12 0.39 15 0.18 16 -0.15 17 0.18 18 0.49 2 -0.18 29 0.15 3 -0.18 4 1.51 5 -0.55 6 -0.55 7 -0.35 8 -0.7 9 -0.62 > 6 > 2 1 8 acceptor 6 9 12 15 16 17 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000552C00000001 > 234256 > 10148 > 10465860 250 18343300328152774554 11089746 13 18202002089389747769 12403259 226 18338796818492935411 124424 183 18343018865765417534 12507560 14 17988928859780568142 12507560 18 18339929220732286330 12788726 201 18127129668011369770 13134695 92 17918267662895824952 14115302 16 18187659023706597446 14866123 147 17046276593202378586 15042514 8 17896052090823777075 15295992 7 18340778129966913147 16752209 62 17749377192348590687 17804303 29 18333455352028851086 18186145 218 18409720786225554185 19049666 15 18412259575274248336 20832881 197 18342461404753898363 21041028 32 17846221029324422945 21524375 3 18335706022862366271 23175994 123 18202571648479809162 23402539 116 17417526900162123662 23419403 2 18200573840337758580 23493267 7 16588027905281759281 23526113 38 18342461443445734970 23559900 14 18262799686802918405 2748010 2 18046350996486307811 3286 77 18272373096255300645 350125 39 18115025187324132421 5845 1 16055499192306915304 59755656 215 18114461146412510623 72 [...truncated...] > 351.43 7.95 2.89 1.62 1.24 0.59 0.31 -2.26 -1.91 0.76 1.87 0.63 1.06 2 > 667453 > 2202 > 2 5 10 $$$$ 21805 Mrv0541 06191410013D 23 23 0 0 0 0 999 V2000 -0.4427 -3.1833 0.2753 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6512 0.1473 -0.0116 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5153 2.5856 -0.3869 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1818 0.5529 -0.2785 P 0 0 2 0 0 0 0 0 0 0 0 0 1.1147 -0.6459 -0.0933 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6192 -0.1562 -0.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 1.4597 1.0484 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0537 1.3250 -1.5615 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 0.7761 -0.2155 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2449 -0.4902 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0698 -1.5923 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4441 -1.3819 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9465 -0.0937 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0396 0.9417 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0648 -1.1145 -0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 0.8697 2.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1225 -2.2227 0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0570 -1.4638 -0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1261 -0.6602 -1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3782 -1.9646 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0428 0.4268 2.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2822 0.1072 2.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9049 1.6492 3.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 10 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 M END > 137 > 306.468 > C7H7Cl3NO4P > 21805 > 6 > 3 27 8 17 28 24 5 12 21 23 11 22 19 25 1 6 26 4 13 20 16 10 18 15 2 14 7 9 > 17 1 -0.18 10 0.39 11 0.18 12 -0.15 13 0.18 14 0.49 15 0.28 16 0.28 17 0.15 2 -0.18 3 -0.18 4 1.51 5 -0.35 6 -0.55 7 -0.55 8 -0.7 9 -0.62 > 4 > 2 1 8 acceptor 6 9 10 11 12 13 14 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000552D00000003 > 284494 > 10148 > 11132069 177 18341322396891665665 12500047 106 18269271429766969638 12553582 1 17183912904453080306 12716758 59 18339921614313692715 13134695 92 16702013159147646408 13538477 17 17822848809320452195 14115302 16 18338808887335005308 15279308 132 18412825772365305138 16752209 62 18334002887745404837 16945 1 18335973264074345171 17802600 8 18342736299751144285 17804303 29 18412269440945917942 18186145 218 18202274797641589217 19049666 15 18202279187066530352 20510252 161 18413107268859310257 20645476 183 17168141286478312947 20645477 56 18338515343342229456 21524375 3 18342179934272907103 21947302 44 17417243363664577280 22802520 49 18270408328937338370 23175994 123 17560530516811495648 23402539 116 18412539925328113399 23493267 7 17675930889165119395 23526113 38 17988090997708391262 23557571 272 18053664960433871448 23559900 14 18342457088517630308 23598294 1 17972326371603232739 2748010 2 18338520862739357607 3286 77 17704072901878240937 43471831 8 18189050911054515579 [...truncated...] > 310.27 6.78 2.58 1.22 0.13 1.09 -0.62 -0.84 0.98 -0.96 -0.05 1.37 -0.53 0.74 > 591885 > 1946 > 2 5 10 $$$$ 22094 Mrv0541 06191410013D 38 39 0 0 0 0 999 V2000 5.9023 -0.6207 -0.3602 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2604 -4.5249 -0.2303 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8737 1.7370 -0.2454 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2418 1.0309 1.6708 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1017 2.2935 -1.2829 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0414 0.4521 0.3650 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4980 0.1867 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8095 -0.8281 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5325 1.6051 -0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4062 3.0564 -0.4005 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9672 -0.3374 -1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 -1.5752 1.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3906 0.4616 1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2713 -1.1492 -1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3293 -0.5867 -1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8236 -2.7319 1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7527 0.2124 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0388 -2.3058 -1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9018 3.0281 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6748 4.0050 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2221 -0.3118 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3149 -3.0971 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2601 3.3751 -1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 -0.5428 -1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6707 -1.3148 2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0713 0.8582 2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0682 -0.5503 -1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2401 1.8727 1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6816 -0.9911 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0280 -3.3408 2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4369 0.4286 1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4146 -2.5786 -2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3510 4.0174 -0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4004 2.3259 -0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1042 2.6794 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1261 5.0025 0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6182 4.1206 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7115 3.6395 1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 28 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 23 1 0 0 0 0 11 15 1 0 0 0 0 11 24 1 0 0 0 0 12 16 1 0 0 0 0 12 25 1 0 0 0 0 13 17 2 0 0 0 0 13 26 1 0 0 0 0 14 18 2 0 0 0 0 14 27 1 0 0 0 0 15 21 2 0 0 0 0 15 29 1 0 0 0 0 16 22 2 0 0 0 0 16 30 1 0 0 0 0 17 21 1 0 0 0 0 17 31 1 0 0 0 0 18 22 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 138 > 339.213 > C17H16Cl2O3 > 22094 > 8 > 1 3 2 9 7 8 4 10 5 6 11 > 29 1 -0.18 10 0.28 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.18 21 0.18 22 0.18 24 0.15 25 0.15 26 0.15 27 0.15 28 0.4 29 0.15 3 -0.43 30 0.15 31 0.15 32 0.15 4 -0.68 5 -0.57 6 0.63 7 -0.14 8 -0.14 9 0.66 > 5 > 6 1 4 acceptor 1 4 donor 1 5 acceptor 3 10 19 20 hydrophobe 6 7 11 13 15 17 21 rings 6 8 12 14 16 18 22 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000564E00000001 > 632877 > 30446 > 10254770 206 17183058047812953178 1100329 8 18336821000894001269 11101153 10 18117848931154404972 11488393 25 17619364108561958003 11578080 2 17702100472549815049 116883 192 18339358690330249511 11796584 16 18268716005514662222 12293681 4 18339066212164707255 12363563 72 18120373413297386846 12500047 106 18339360739388352108 12532896 13 18267858380994111733 12549972 3 17845915361334588714 12553582 1 18046643457799691522 12714826 92 18201733872428284718 12788726 201 18261972837068826565 13134695 92 17761762271359350439 13140716 1 18266181810640460929 13681431 1 17757831512815612285 13757389 114 18263659376395623636 13955234 65 17259065091632238209 14955137 171 17185030008498509384 15042514 8 18410016550368756003 15906896 17 18260557688299885427 15927050 60 18195526982691655558 16945 1 18411694379042193053 17357779 13 18128521842230345390 17539 30 18411133671093530911 1813 80 18054244390177268822 19591789 44 17977944588326768447 200 152 13685715188250033504 20197701 30 [...truncated...] > 438.88 7.52 5.03 1.31 11.33 0.72 0.17 -2.62 -0.8 -9.81 -0.15 0.21 -0.2 0.35 > 919754 > 2504 > 2 5 10 $$$$ 222 Mrv0541 06191410013D 4 3 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4417 0.2906 0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7256 0.6896 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4875 -0.8701 0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M END > 139 > 17.0305 > H3N > 222 > 4 > 1 > 4 1 -1.08 2 0.36 3 0.36 4 0.36 > 0 > 1 1 1 cation > 1 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000000DE00000001 > 0 > 5074 > 260 1 18410856563934756871 > 15.6 0.51 0.51 0.51 0 0 0 0 0 0 0 0 0 0 > 1489 > 156 > 2 5 10 $$$$ 22544 Mrv0541 06191410013D 26 26 0 0 0 0 999 V2000 -4.6440 -0.3117 -0.5455 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3157 -0.2819 -0.2279 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1194 -0.0818 0.7453 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9282 1.0373 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2506 -0.1219 0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2883 0.9788 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 -1.3391 0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2246 2.3527 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9658 -0.2388 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2831 -1.3978 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9326 -0.2696 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0814 -0.5075 -1.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0586 0.1813 0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8226 1.8810 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4001 -2.2474 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3123 2.5589 0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4848 2.3576 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9251 3.1806 -0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7981 -2.3534 0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5420 -0.4661 -1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2268 0.4378 -1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5642 -1.2059 -2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0635 -0.9380 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0943 -0.1740 0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6040 -0.1856 1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0700 1.2755 0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 11 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 6 9 2 0 0 0 0 6 14 1 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > 140 > 196.677 > C10H13ClN2 > 22544 > 6 > 2 3 1 4 > 17 1 -0.18 10 -0.15 11 0.44 12 0.37 13 0.37 14 0.15 15 0.15 19 0.15 2 -0.79 20 0.06 3 -0.63 4 -0.14 5 0.18 6 -0.15 7 -0.15 8 0.14 9 0.18 > 2 > 2 3 2 3 11 cation 6 4 5 6 7 9 10 rings > 13 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000581000000002 > 321629 > 10148 > 10465860 71 18335993037887621892 12032990 46 18411985792789602003 12251169 10 10303807666512951878 13024252 1 17167868560497345899 14115302 16 17968382337463223951 14911166 2 18335131012714247751 14943859 89 14779265319524266791 14993402 34 18335136497192234351 16945 1 18334563660340122795 187816 3 18259985972339285779 19422 9 13614244776238733086 200 152 16773796970046754518 20201158 50 18343585139791690006 20279233 1 18202846565284435210 20645476 183 17386010606280524011 20645477 70 17060062510730649134 20871999 31 18408604730130904125 21029758 11 18342168990743813609 21119208 17 17603304851483460422 21293036 1 18261107474352474671 21501502 16 18124881148698298818 22213442 358 18268709583277011649 22485316 2 17060335231952060951 228727 97 18040719134392703208 22926399 37 16805616883804358012 23048698 100 16443067184205824914 23402539 116 18339631283071985943 23557571 272 18271805701269515600 23559900 14 18410573990295750954 2748010 2 17973717275698402539 537710 114 [...truncated...] > 259.44 7.79 1.55 0.95 3.18 0.77 -0.16 -1.69 -1.87 -0.68 0.06 0.85 -0.12 0.39 > 51842 > 1555 > 2 5 10 $$$$ 2256 Mrv0541 06191410013D 28 28 0 0 0 0 999 V2000 -1.4425 3.8203 -0.1067 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1604 0.4365 0.1057 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2867 -1.0529 0.0325 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0528 -0.3391 0.0703 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4264 2.0113 0.0066 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8486 1.2493 -0.0308 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7052 -0.9026 0.1660 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1224 -0.8435 0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6783 -1.5257 -1.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8047 0.7107 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9029 -2.4287 0.0879 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3503 0.0036 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1117 -3.3410 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9020 2.2018 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1146 -1.5229 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7907 1.2284 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5538 -1.8470 0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7777 -0.2407 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1314 -0.3935 1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6576 -1.6165 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1148 -2.5299 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2474 -0.9230 -1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2931 -2.6856 -0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2967 -2.6169 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2653 -0.7918 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7347 -3.1326 1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7333 -3.2048 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8002 -4.3892 0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 25 1 0 0 0 0 4 10 1 0 0 0 0 4 12 2 0 0 0 0 5 10 2 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 M END > 141 > 215.683 > C8H14ClN5 > 2256 > 6 > 1 38 39 40 28 41 35 44 6 33 26 21 14 37 30 36 11 18 23 20 29 2 22 7 13 31 25 19 9 42 27 4 15 17 3 32 43 34 46 47 16 45 24 8 12 10 5 > 13 1 -0.18 10 0.72 11 0.37 12 0.72 14 0.8 16 0.4 2 -0.87 25 0.4 3 -0.87 4 -0.62 5 -0.62 6 -0.62 7 0.37 > 4 > 6 1 2 donor 1 3 donor 3 7 8 9 hydrophobe 4 2 4 5 10 cation 4 3 4 6 12 cation 6 4 5 6 10 12 14 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 000008D000000001 > 306472 > 30488 > 1 1 17185030566480027093 116883 192 18413109463629439295 12500047 106 18050284770064984406 12532896 13 17908416961696085692 12553582 1 18266190597869826439 12716758 59 18052823550649889396 15042514 8 18408888399888669899 15442244 35 18195534907723266691 16945 1 18338239241316826100 19591789 44 17835248839903296171 20510252 161 18055912087181357248 20524608 308 18267022743630299330 20645476 183 17756168707832164942 20645477 70 17544747289494239303 20871998 184 18201434774889613350 20871998 22 18194400215295656579 21452121 199 18191857036452880088 21665056 4 17977387131341295151 2255824 54 17475241674464459439 23402539 116 18269538460884819253 23557571 272 18200595796436779540 23559900 14 17910956834638066294 257057 1 18265890431316171761 2748010 2 18268701882543230749 3091708 16 9277395982630016633 33824 294 17040917040957941507 43471831 8 17616815435997158025 458136 41 17114403441433796913 54173680 148 18409726248843758075 6025842 7 17258493873940781031 7364860 26 176 [...truncated...] > 265.08 5.3 4.27 0.75 5.29 0.71 -0.11 -3.53 0.46 -5.74 -0.1 0.5 -0.18 0.41 > 516945 > 1577 > 2 5 10 $$$$ 22563 Mrv0541 06191410013D 22 22 0 0 0 0 999 V2000 -1.7721 -2.8466 0.2219 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5553 0.8115 0.0709 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7109 1.4030 -0.0556 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0502 -0.8956 0.1381 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3768 -0.3228 0.0107 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9928 1.9314 -0.1780 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6557 -0.1216 0.1816 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8880 0.6139 0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9149 -0.7655 -1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2255 0.4286 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9773 0.9568 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3593 -1.1931 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4193 -0.9035 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7499 1.7996 -0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7333 -0.0728 0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1903 1.4129 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 1.0737 1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0495 -1.3362 -1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7645 -1.4545 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1415 -0.0107 -1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7399 2.9079 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9609 1.6414 -0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 10 1 0 0 0 0 3 11 2 0 0 0 0 4 10 2 0 0 0 0 4 12 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 M END > 142 > 187.63 > C6H10ClN5 > 22563 > 6 > 1 6 8 2 5 3 7 4 > 13 1 -0.18 10 0.72 11 0.72 12 0.8 14 0.4 2 -0.87 21 0.4 22 0.4 3 -0.62 4 -0.62 5 -0.62 6 -0.9 7 0.37 > 2 > 6 1 2 donor 1 6 donor 3 7 8 9 hydrophobe 4 2 3 4 10 cation 4 3 5 6 11 cation 6 3 4 5 10 11 12 rings > 12 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0000582300000001 > 286517 > 30488 > 10608611 8 18343297089615876568 12500047 106 18410290277261238614 12716758 59 18411986823302171590 12932764 1 18334866012931293738 13380535 76 18340762641945773023 14325111 11 18411698747055763488 15219456 202 18131072623755488022 15775835 57 18114743733421442096 16945 1 18408608071293394815 18186145 218 18199752431730898140 20201158 50 18059857229833598726 20279233 1 18201720643833866102 20510252 161 18343866597836549209 20524608 308 18411983563490669679 20645464 45 18343860009303683376 20645476 183 17895493435241117334 20645477 56 18410575076157995160 20645477 70 17203332152815809054 20715346 28 17988648527476011806 20871998 184 18200315557725192367 20871998 22 18051425259406512963 21061003 4 17202493384173008882 21501502 16 18192434284368663060 23402539 116 18340753932253101079 23552423 10 18042969967833341926 23557571 272 18342746260102089692 23559900 14 18342178818219518806 2748010 2 17977941620604639143 369184 2 16056882424709649458 6333449 129 18411976966288813 [...truncated...] > 223.92 5.47 2.21 0.77 4.27 1.04 0.11 -0.62 -0.19 -2.53 -0.04 0.53 0.12 0.62 > 441487 > 1318 > 2 5 10 $$$$ 2268 Mrv0541 06191410013D 31 32 0 0 0 0 999 V2000 -1.9455 0.1459 -0.8906 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3113 -0.3798 -1.7687 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9904 -0.0805 -0.3489 P 0 0 2 0 0 0 0 0 0 0 0 0 -4.3747 1.1981 0.5954 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0536 -1.2390 0.8035 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8522 -1.9659 0.2758 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3874 0.3064 0.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8261 1.6015 0.3962 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0261 1.8907 0.2015 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6216 -0.4737 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0384 0.1557 0.6675 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2126 -0.7929 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 0.8714 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5790 -1.4740 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3041 1.2160 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9084 -1.1167 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2717 0.2282 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4554 2.5006 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7845 -2.5922 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2207 -0.7894 1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3925 0.9733 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3088 -2.5259 -0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6037 2.2614 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6604 -1.8851 -0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3074 0.5092 -0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4200 2.6303 -0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6448 2.6754 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3762 3.2290 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9599 -2.6679 -0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6816 -3.0538 0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5097 -3.1232 1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 17 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 143 > 317.324 > C10H12N3O3PS2 > 2268 > 6 > 1 32 63 23 45 40 57 34 25 10 70 46 11 29 47 61 44 17 21 49 31 69 54 27 62 41 16 19 67 48 68 51 9 28 22 30 2 65 43 59 52 33 38 37 50 53 13 60 55 18 7 66 4 24 56 58 3 6 14 5 36 42 39 35 8 15 20 26 64 12 > 23 1 -0.48 10 0.09 11 0.53 12 0.54 13 0.18 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.28 19 0.28 2 -0.68 22 0.15 23 0.15 24 0.15 25 0.15 3 1.47 4 -0.55 5 -0.55 6 -0.57 7 -0.3 8 -0.06 9 -0.18 > 5 > 3 1 6 acceptor 6 10 13 14 15 16 17 rings 6 7 8 9 10 12 13 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000008DC00000001 > 425422 > 15254 > 10366900 7 18411125962143926185 11471102 20 18410572894709812380 12236239 1 17775566433560936616 12596602 18 15195560234363662439 12788726 201 17772752667805799329 13675066 3 18059853986769364872 14341114 176 18409175432695258833 15196674 1 18410577292629736002 15788980 27 17775003483586254037 17349148 13 12967123943335647529 17834072 33 18130783460534298461 17844677 252 18410865381534673329 18186145 218 18113332003298554305 200 152 18131070437363959371 20645477 70 18272368646648310630 21709351 56 18412260623283282917 221357 26 18342171194193547869 221490 88 18337960119834377387 23402539 116 18413107238657103100 23402655 69 18411700984928643806 23559900 14 18338506560719652177 4214541 1 18410858750569145201 5104073 3 18412544310083456656 543358 83 18338519612481446248 59755656 520 16805895004849720633 77779 3 18410014346644208301 > 370.01 12.96 2.24 0.98 2.63 0.03 -0.3 0.12 -2.95 1.61 0.44 1.24 0.12 0.14 > 727245 > 2254 > 2 5 10 $$$$ 2286 Mrv0541 06191410013D 49 52 0 0 1 0 999 V2000 -5.8028 -3.2233 1.1223 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7772 -3.2456 -1.1192 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6287 -0.5741 -0.8047 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6123 -0.5890 0.8032 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0027 2.5547 -0.0035 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0628 -2.2360 0.1215 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0406 -2.2575 -0.1201 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2252 1.7273 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2773 1.6822 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2768 -3.4712 -0.1879 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2502 -3.4893 0.1914 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1597 3.5259 -1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 3.5247 1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3794 -0.9326 0.3546 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3618 -0.9521 -0.3554 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2880 0.8367 -1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2766 0.8345 1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3063 1.8451 0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2984 1.8359 -0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5133 0.1813 -0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4995 0.1700 0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4321 0.0637 -1.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4180 0.0577 1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4503 1.0719 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4397 1.0590 -0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0628 -2.1456 -0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0409 -2.1699 0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2051 -3.3945 -0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7516 -4.2445 -0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1788 -3.4086 0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7222 -4.2633 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2895 2.9982 -2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9970 4.2227 -1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7427 4.1417 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8974 4.0830 1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 2.9957 2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 4.2642 1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1296 -0.1580 0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7333 -1.0304 1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1148 -0.1804 -0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7154 -1.0491 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4576 0.7244 -1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4406 0.7331 1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3120 2.5268 1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3124 2.5077 -1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4751 -0.6296 -2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4582 -0.6346 2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2805 1.2151 1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2702 1.1972 -1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 14 1 0 0 0 0 3 20 1 0 0 0 0 4 15 1 0 0 0 0 4 21 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 27 1 0 0 0 0 8 16 2 0 0 0 0 8 18 1 0 0 0 0 9 17 2 0 0 0 0 9 19 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 22 1 0 0 0 0 16 42 1 0 0 0 0 17 23 1 0 0 0 0 17 43 1 0 0 0 0 18 24 2 0 0 0 0 18 44 1 0 0 0 0 19 25 2 0 0 0 0 19 45 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 23 2 0 0 0 0 21 25 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > 144 > 340.4129 > C21H24O4 > 2286 > 1 > 1 21 17 18 20 4 28 27 7 2 24 11 6 32 12 19 10 13 29 22 3 5 16 26 9 31 14 30 8 25 23 15 > 37 1 -0.3 10 -0.05 11 -0.05 14 0.38 15 0.38 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.3 20 0.08 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.1 27 0.1 28 0.1 29 0.1 3 -0.36 30 0.1 31 0.1 4 -0.36 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.29 6 -0.05 7 -0.05 8 -0.14 9 -0.14 > 92 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 5 12 13 hydrophobe 6 8 16 18 20 22 24 rings 6 9 17 19 21 23 25 rings > 25 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 000008EE00000001 > 992891 > 35523 > 10042902 136 18337675222132624534 11197282 1 18410857650604609726 11497681 19 18410580557585525204 11578080 2 10917285693711421960 117089 54 18411146835095271455 11756154 5 18411692171883417690 11796584 16 18114726171284493765 11809386 21 18048869707226979082 12107183 9 18341624694292210785 12403259 118 12319442346786364561 12422481 6 17275103899131301374 12623949 98 18201443580052325950 12633257 1 15697709402191994121 13009979 54 18343589533501549209 13383661 66 18042702761002662859 13533116 47 18049441741336658497 1361 4 18267023861108734710 1361 87 17677617630524340107 13690498 29 17894630323388172741 13911852 28 18340764927285060615 13955234 65 17912359028657184032 13965767 371 12247687054106260576 14251740 57 18410007784161105032 14251764 30 18410576184175018511 14251764 75 8214155083297300487 14420673 8 18411702050418409559 14951699 99 11527649913480458042 14955137 171 18343018926063920381 15061688 2 9223230762511988832 15209294 21 10231165141454053168 15475509 [...truncated...] > 491.01 14.93 4.75 1.27 0.44 2.18 0 23.34 0.01 -0.11 0 0 -0.34 1.02 > 1047446 > 2762 > 2 5 10 $$$$ 2288503 Mrv0541 06191410013D 39 40 0 0 0 0 999 V2000 -4.5672 2.1829 0.0292 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5698 2.1806 -0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 -1.1286 0.0010 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0959 -2.0454 -1.2756 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0965 -2.0444 1.2785 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2608 -0.2145 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2621 -0.2150 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2955 -2.9917 -1.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2817 -3.0091 1.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4238 0.6445 -1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4255 0.6445 1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1192 -0.3325 1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1205 -0.3343 -1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5529 1.4632 -1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5551 1.4629 1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2485 0.4863 1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 0.4839 -1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4653 1.3842 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4674 1.3825 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1314 -1.4443 -2.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7976 -2.6752 -1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1455 -1.4437 2.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8033 -2.6646 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2458 -2.4534 -1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2841 -3.5453 -2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2676 -3.7303 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2284 -3.7555 0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2392 -2.4859 1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 -3.5533 2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7232 0.7263 -1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7249 0.7275 1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0055 -1.0034 1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0072 -1.0072 -1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7097 2.1597 -1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7122 2.1600 1.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9558 0.4217 1.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9575 0.4179 -1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5575 2.7399 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5603 2.7382 0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 38 1 0 0 0 0 2 19 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 9 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 12 16 2 0 0 0 0 12 32 1 0 0 0 0 13 17 2 0 0 0 0 13 33 1 0 0 0 0 14 18 2 0 0 0 0 14 34 1 0 0 0 0 15 19 2 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 M END > 145 > 256.3395 > C17H20O2 > 2288503 > 6 > 1 2 3 > 25 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.53 3 0.29 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 39 0.45 6 -0.14 7 -0.14 > 4 > 6 1 1 donor 1 2 donor 1 8 hydrophobe 1 9 hydrophobe 6 6 10 12 14 16 18 rings 6 7 11 13 15 17 19 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0022EB7700000001 > 699669 > 30446 > 10498660 4 18410009923176761285 10756046 70 18125417753407092966 10948715 1 18410859862469750627 12173636 292 17898297349174728182 12532896 13 18336266833610655938 12730499 353 18270130002841523305 12788726 201 17977653535404572586 13134695 92 17468734322011485671 13294875 104 18270945874480775810 13681431 1 17621322338127532927 14142880 1 18263353853864841085 14341114 328 16226342485319513197 14955137 171 18051408474922506642 15309172 13 18334015012121661153 15422964 175 7853579027870287473 15490181 7 18410569599990231687 15534591 1 18335980986330714930 15775835 57 18410572885639868836 16945 1 17988371390279139414 17134986 127 18342174431976384077 17357779 13 17341514599413158191 18186145 218 18060151920118873412 18981168 100 17560508603424608915 19765921 60 18412823594653141610 19786989 88 18196928877876446749 20671657 1 18263923228862522611 21524375 3 18410576184180059402 21731228 192 18040433317256745328 21756936 100 17823708645268767996 23402539 116 1790560255142 [...truncated...] > 379.27 6.45 3 1.45 0.01 2.05 0 -6.7 0 0 0 0 0.63 -0.2 > 810542 > 2108 > 2 5 10 $$$$ 2314 Mrv0541 06191410013D 29 30 0 0 0 0 999 V2000 -0.7851 -1.1905 0.4032 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7996 -0.1218 -0.3779 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6513 0.2653 0.9400 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2966 -0.0458 -1.2719 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6428 -0.7820 0.4682 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1661 -1.3682 0.0021 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6316 0.1541 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7816 0.7643 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9375 -1.9616 1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2014 -2.3128 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5207 0.8704 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8432 2.1245 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4854 2.2500 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 2.8735 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5247 -0.1820 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7144 -1.3375 -0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9913 -2.1185 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4984 -2.9104 1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9093 -1.2807 2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2275 -2.4826 -1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6462 -1.8831 -2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 -3.2748 -0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 2.6013 -0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3701 2.8545 0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6989 3.9479 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7166 -0.8355 1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8056 -2.3984 -0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6401 -0.8235 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5223 -1.2191 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 4 15 2 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > 146 > 223.2252 > C11H13NO4 > 2314 > 6 > 1 21 9 18 22 17 11 2 15 20 25 12 19 10 16 7 4 3 23 26 8 6 24 5 13 14 > 18 1 -0.36 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 0.78 16 0.3 2 -0.36 23 0.15 24 0.15 25 0.15 26 0.37 3 -0.23 4 -0.57 5 -0.73 6 0.56 7 0.08 8 0.08 > 36 > 7 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 donor 3 6 9 10 hydrophobe 5 1 2 6 7 8 rings 6 7 8 11 12 13 14 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0000090A00000001 > 404089 > 35674 > 10616163 171 18338518513445215022 12500047 106 18122618354406385932 12524768 44 17759233390467898913 12553582 1 18267590280683152542 13140716 1 18411423933647318801 14115302 16 18186802452413832108 15279308 51 18056758956306134831 15669948 3 18263918852681082250 16752209 62 18191005838443893569 16945 1 18335691716083495929 17870717 6 18055648222308798254 19141452 34 18060419144673976207 20361792 2 18339361997228499727 20524608 308 18196369226046562356 20645476 183 17604711032635202001 20645477 70 17616235319344817479 20711985 344 18336814312922948865 20871998 184 18342740684743805702 20871998 22 18265897054203319121 20871999 31 18335132060053479781 21061003 4 17275385395941082960 21296965 67 18337674221210065875 22213442 358 18340483477920001840 23114952 82 17682657860207366725 2334 1 18120649386504945737 23402539 116 18198048205998465285 23557571 272 18343023259886589980 23559900 14 18197770013257463818 2748010 2 18192695955430448465 3071541 250 18190187977696622225 [...truncated...] > 300.81 5.82 2.89 0.98 7.4 1.16 -0.05 -4.5 -0.31 -1.85 -0.25 -0.22 -0.37 0.34 > 642353 > 168 > 2 5 10 $$$$ 2328 Mrv0541 06191410013D 28 29 0 0 0 0 999 V2000 1.0158 1.6193 -0.2026 S 0 0 2 0 0 0 0 0 0 0 0 0 0.8330 1.7840 -1.6331 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9584 2.4574 0.5151 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5984 -2.2567 0.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3582 -0.0405 0.1122 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4943 1.7585 0.5769 N 0 0 2 0 0 0 0 0 0 0 0 0 2.7896 -0.4333 -0.0425 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3370 -1.0599 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 -0.5971 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4505 0.7407 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9011 -1.4926 -1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3084 -0.9415 1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0699 -1.5601 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 1.0915 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4174 -1.1968 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7860 0.1271 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 0.4335 -0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8901 2.7063 0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9382 -1.5327 -1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6758 -2.5058 -0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2745 -1.2602 -1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 -0.1678 2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3661 -1.2149 1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7591 -1.8212 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8167 -2.6052 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1114 2.1193 0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1790 -1.9506 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8351 0.4077 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 4 8 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 147 > 240.279 > C10H12N2O3S > 2328 > 6 > 1 2 3 > 19 1 1.58 10 0.2 13 -0.15 14 -0.15 15 -0.15 16 -0.15 18 0.42 2 -0.65 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.65 4 -0.57 5 -0.73 6 -0.76 7 0.36 8 0.72 9 0.09 > 14 > 5 1 4 acceptor 1 6 donor 3 7 11 12 hydrophobe 6 1 5 6 8 9 10 rings 6 9 10 13 14 15 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0000091800000001 > 490966 > 25394 > 10062212 137 18409441480059940435 10465860 71 18268169607372857998 10967382 1 18196090164851930651 11132069 177 18339637828612791906 11578080 2 17459725087559535836 11680986 33 18191028009049232026 12382932 28 18269550546489935571 13140716 1 18410295847733569129 13221675 6 18411140199675890227 13380535 76 18123466352369487112 14181834 199 18262797488027745204 15536298 74 18271807968632244792 15775835 57 18198069268707839073 16945 1 18340205168096564753 17804303 29 18412547582769342584 18186145 218 18113897195541545183 19591789 44 16398332148616634264 20511035 2 18192998333706851766 20559304 39 18341335581882121066 20645477 70 18341044220555580447 21267235 1 18411991234434362987 21501502 16 18339924943255985009 21501925 9 18340757230234044275 2255824 54 18113904909012534974 2334 1 18266742578708278273 23402539 116 18341320116243458694 23419403 2 17046760734441565848 23463225 33 18408601478539701073 23552423 10 18334859475964779715 23557571 272 16988847219629491983 2355 [...truncated...] > 305.55 5.64 2.35 0.97 1.53 0.66 0.15 -1.62 -0.36 -0.71 0.13 -0.73 0.08 -0.14 > 632483 > 1744 > 2 5 10 $$$$ 2336 Mrv0541 06191410013D 32 36 0 0 0 0 999 V2000 0.3029 -0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7016 0.0550 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6423 0.8505 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1359 -1.5515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 0.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1726 1.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6351 -1.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4605 -0.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 -1.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1243 2.1658 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 -2.5939 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 2.4294 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1687 -2.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5527 1.6377 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0095 -0.7305 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0763 1.5235 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8267 -1.1413 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4645 0.5854 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4309 1.1802 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8064 -0.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8352 -2.8706 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7834 3.0302 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4741 -3.6322 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5801 3.4656 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8649 -3.1639 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9298 2.6582 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7396 -1.5373 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8431 2.5851 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1425 -2.1832 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5310 0.7911 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1874 1.9595 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8571 -0.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 4 9 2 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 5 16 2 0 0 0 0 6 12 1 0 0 0 0 6 14 2 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 17 2 0 0 0 0 9 21 1 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 15 18 2 0 0 0 0 15 27 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 17 20 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > 148 > 252.3093 > C20H12 > 2336 > 6 > 1 > 24 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 20 -0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 30 0.15 31 0.15 32 0.15 9 -0.15 > 0 > 5 6 1 2 3 6 10 12 rings 6 1 2 4 7 11 13 rings 6 1 3 4 5 8 9 rings 6 2 6 7 14 15 18 rings 6 5 8 16 17 19 20 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000092000000001 > 743165 > 25526 > 10411042 1 17474107597041034351 10608611 8 18408884010416028565 10616163 171 18339363079818929087 10967382 1 18410855430179467750 11132069 177 18410569591547730472 11471102 20 18410571786144019975 11578080 2 16879900834206685870 12011746 2 18410576179958874038 12236239 1 17775286054375711001 12592029 89 18408888442484765811 12838862 33 18339059558616890888 13132413 78 18413108355306460661 13140716 1 18337945796608919304 138480 1 18050285860559955202 13862211 1 18410569565968103442 14178342 30 17763445615372071976 14790565 3 18337117885818296300 15196674 1 18410855464428410342 15442244 35 18195809570248596187 15536298 74 18343021081678437158 1601671 61 18410293597017926092 16945 1 18050005794268558020 19591789 44 18410856606889977447 200 152 18131627903002872157 20028762 73 18057603359804531679 20645477 70 18342739581122086991 20905425 154 18196653995342245622 21267235 1 18411146822167411406 21421861 104 17825665556226201026 221490 88 18408893931659022859 23227448 37 1 [...truncated...] > 411.59 8.12 2.7 0.62 3.29 0.28 0 -1.12 0 -0.88 0 0 0 0 > 971115 > 186 > 2 5 10 $$$$ 23448 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 -0.6619 2.5789 -0.0009 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1868 -0.3221 0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2824 -0.1303 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6752 -0.1581 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 -0.1525 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4195 1.0239 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3324 -1.3906 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4692 -0.1501 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4693 -0.1482 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8135 0.9735 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7263 -1.4410 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.1435 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8642 -0.1416 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4668 -0.2589 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5615 -0.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7731 -2.3236 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9409 -0.1526 -2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9411 -0.1493 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3937 1.8939 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2220 -2.4083 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3943 -0.1413 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3944 -0.1380 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 14 2 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 M END > 149 > 257.543 > C12H7Cl3 > 23448 > 4 > 1 2 3 > 20 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.18 15 0.18 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 6 0.18 7 -0.15 8 -0.15 9 -0.15 > 1 > 2 6 4 6 7 10 11 14 rings 6 5 8 9 12 13 15 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00005B9800000001 > 418728 > 10149 > 11471102 20 16056881338489196506 12236239 1 17676487241700691986 13288520 33 18410013221642514070 13538477 17 17967534613993128635 13581323 91 18408599241020047282 13760787 19 17167860881296592731 14115302 16 17749114429980191307 14386348 63 17846501434690278438 14911166 2 18409161130733692727 14993402 34 17822010912751159615 15219456 202 17632298930305810174 15342168 16 15840121503023374568 15848700 24 18272081725847993861 16945 1 18410573985726438087 17844478 74 17704073971267153464 18175812 5 17632292419003481556 18186145 218 17095518547531692062 187816 3 18040716974140119843 19141452 34 17703790357977134343 200 152 16588021316385215091 20279233 1 17775571948167245030 20344682 1 17846500326599220404 20510252 161 18270400486327211961 20645476 183 17676206900965041523 20645477 70 14635136894622956082 21029758 27 18259989297124170173 21267235 1 18334303071198795131 2297311 6 18341903974091928068 23048698 100 17095527292132378118 23175994 123 16917354735923877320 23402 [...truncated...] > 314.3 8.87 1.52 1.01 1.23 0.96 0 -1.64 0 -1.16 0 0.83 -0.05 0 > 654494 > 1711 > 2 5 10 $$$$ 2347 Mrv0541 06191410013D 43 44 0 0 0 0 999 V2000 2.9058 0.2133 -0.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4724 -0.3161 0.4134 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0787 -1.0234 1.7990 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 -0.1399 1.9091 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9371 2.3190 -0.6208 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8595 3.4213 -0.1082 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7596 1.2111 0.4077 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7479 -1.8211 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3776 -1.7089 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0684 4.5043 -1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6462 -0.8548 0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3328 -2.8205 -0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1871 0.7107 1.1096 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4995 0.9466 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4409 -2.6319 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 -0.6584 0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5142 -3.7434 -1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 -3.6491 -1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5835 1.8907 -0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6198 0.2188 0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8034 2.1099 -1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8396 0.4381 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9314 1.3837 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 2.7347 -0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 1.8902 -1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8321 2.9963 0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4352 3.8707 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7312 0.7656 0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3115 1.6169 1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5241 4.0921 -2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1178 4.9720 -1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7307 5.2842 -0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4119 -2.9001 -0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3524 0.4044 2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5917 1.6321 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5242 -2.5962 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9566 -4.5359 -2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5094 -4.3700 -1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7106 2.4603 -0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5590 -0.5217 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8748 2.8456 -2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7180 -0.1278 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8812 1.5542 -1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 11 2 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 150 > 312.3597 > C19H20O4 > 2347 > 1 > 1 82 42 161 84 133 167 113 145 98 177 3 37 200 141 115 93 77 203 188 92 66 148 45 4 123 72 71 180 15 127 85 152 104 97 20 78 56 76 121 129 183 118 6 189 174 81 191 193 11 22 151 181 122 26 187 162 111 163 75 88 91 64 150 116 137 120 31 136 94 9 65 44 40 160 132 124 13 156 105 186 96 165 168 59 173 114 176 139 32 184 135 30 107 185 169 53 102 54 100 198 73 70 17 57 62 138 2 68 7 14 58 90 159 38 47 23 106 36 83 55 95 110 182 195 43 10 179 28 112 49 61 143 154 27 74 34 126 35 33 201 86 134 128 157 60 190 172 24 87 178 192 158 142 117 41 130 46 175 79 48 166 170 39 29 12 171 52 144 164 196 202 80 16 131 5 119 67 99 108 101 18 199 21 153 8 51 69 197 25 63 19 89 149 109 204 140 194 146 50 147 155 125 103 > 29 1 -0.43 11 0.63 12 -0.15 13 0.42 14 -0.14 15 -0.15 16 0.63 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.57 33 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 7 0.28 8 0.09 9 0.09 > 9 > 5 1 10 hydrophobe 1 3 acceptor 1 4 acceptor 6 14 19 20 21 22 23 rings 6 8 9 12 15 17 18 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000092B00000001 > 59671 > 25373 > 10871710 139 17831866020555475220 10937287 8 18339645667434613156 12293681 4 16678362375875528998 12633257 1 14996845558337440388 12788726 201 17839165656535292686 12895837 130 17756715496288868884 13583140 156 17896326822358786099 13836976 161 18200587008401240746 13911987 19 18271816777721374313 14142880 1 17900537084393520316 14251764 38 18189331277908869981 14774955 27 18408322206939592705 15475509 35 10231169586339334733 15537594 2 17203032025286897895 15575132 122 18121507005210354244 15849732 13 18340195281900040426 15961568 22 17967537852314496733 16120349 189 18116714221657780076 16992828 155 17899128596940553700 17134986 127 18341339950544668078 17980427 26 17604130619840725626 20645477 70 18057319475498431699 21033648 29 15285623375262575965 21365058 113 17839759070675745358 22149856 69 18060143112122307219 23559900 14 18194683657758077771 239999 70 18267864969859598283 24893989 43 15190730166309749029 2838139 119 18261106417849022948 3057174 1 181316410969 [...truncated...] > 449.85 12.27 5.22 1.4 10.51 0.12 -0.18 16.53 2.35 -8.6 3.39 -0.12 -0.25 -0.2 > 945783 > 2532 > 2 5 10 $$$$ 241 Mrv0541 06191410013D 12 12 0 0 0 0 999 V2000 -1.2131 -0.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2028 0.7064 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0103 -1.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0104 1.3948 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2028 -0.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 0.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1577 -1.2244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 1.2564 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 -2.4809 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 2.4808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1394 -1.2563 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1577 1.2245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > 151 > 78.1118 > C6H6 > 241 > 4 > 1 > 12 1 -0.15 10 0.15 11 0.15 12 0.15 2 -0.15 3 -0.15 4 -0.15 5 -0.15 6 -0.15 7 0.15 8 0.15 9 0.15 > 0 > 1 6 1 2 3 4 5 6 rings > 6 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000000F100000001 > 13148 > 5074 > 16714656 1 18123201108121732318 20096714 4 18339082562313515547 21015797 1 9222644709913001990 21040471 1 18194402190896164549 > 123.48 1.59 1.59 0.62 0 0 0 0 0 0 0 0 0 0 > 251998 > 675 > 2 5 10 $$$$ 243 Mrv0541 06191410013D 15 15 0 0 0 0 999 V2000 2.3067 -1.1843 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4571 1.0837 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3072 0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4142 1.2278 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 -1.1878 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8088 1.2003 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7609 -1.2153 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4820 -0.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7611 0.0629 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0914 2.1900 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1555 -2.1407 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3706 2.1298 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2859 -2.1661 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5679 -0.0428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2873 -1.1536 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 9 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 M END > 152 > 122.1213 > C7H6O2 > 243 > 4 > 1 2 > 15 1 -0.65 10 0.15 11 0.15 12 0.15 13 0.15 14 0.15 15 0.5 2 -0.57 3 0.09 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.63 > 1 > 4 1 1 acceptor 1 2 acceptor 3 1 2 9 anion 6 3 4 5 6 7 8 rings > 9 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000000F300000001 > 243714 > 20355 > 10857977 72 18267013041230612665 12897270 3 18339081596130607316 14325111 11 18410855438743190977 16714656 1 18410856568504030781 16945 1 18266458887422941253 18185500 45 18265051525355750655 19973954 147 18411421695884766212 21040471 1 18338797801787186629 23552423 10 18260831496728408398 2748010 2 18410575076110074263 29004967 10 18262523722285066243 369184 2 18411698789989332889 5084963 1 18271521988028924001 > 173.48 3.43 1.51 0.6 0.99 0.03 0 -0.04 0 -0.14 0 -0.05 0 0 > 363717 > 982 > 2 5 10 $$$$ 246598 Mrv0541 06191410013D 26 27 0 0 0 0 999 V2000 -1.5505 0.1131 2.5529 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2342 1.4053 0.0364 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1346 -2.8331 -0.2059 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7567 -3.2733 -0.1095 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3171 -0.7710 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0368 -0.2407 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5008 0.1454 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6467 0.0129 1.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7249 0.0142 -1.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 0.5759 0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9436 0.5201 -1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9448 0.5218 1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0231 0.5229 -1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1964 1.4289 0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0437 1.3732 -1.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6331 0.7766 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6701 1.8274 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5470 -2.1196 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 -0.2022 2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2652 -0.1793 -2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4664 0.1727 -2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4102 0.7088 2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5473 0.7165 -2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6965 1.7924 1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4129 1.6832 -2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5268 2.4914 -0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 16 1 0 0 0 0 3 18 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 13 2 0 0 0 0 9 20 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 17 26 1 0 0 0 0 M END > 153 > 318.025 > C14H8Cl4 > 246598 > 6 > 1 2 > 26 1 -0.18 10 0.18 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.18 17 -0.15 18 0.28 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.14 4 -0.14 5 -0.06 6 0.03 7 0.03 8 -0.15 9 -0.15 > 2 > 2 6 6 8 9 12 13 16 rings 6 7 10 11 14 15 17 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0003C34600000001 > 580635 > 10149 > 10165383 225 17979116792049091573 11582403 64 16880721143322374141 11725454 13 16952502759905047597 12173636 292 18342749494006865069 12251169 10 15647059256713255992 12500047 106 18340200890942127622 12707595 3 10375576092976564308 13134695 92 17469033359273168847 13140716 1 18336828585210614778 13296908 3 9223225217803544700 13583140 156 17022896873921973293 13675066 3 17603868910303484300 13681431 1 17547014022296990663 13764800 53 18271814544232307003 14614273 12 18410298051025956951 14787075 74 17846213427817189105 14817 1 14254276842760857667 15309172 13 18335424543041776405 15775835 57 18261106374624783408 15852999 172 18272929419032155414 16752209 62 18194102226133185222 16945 1 18059558192735562607 17357779 13 17770766108008393103 1741750 31 18411134753625482988 18186145 218 18272381832229252452 18219364 16 18412272752139135881 18981168 100 18339095803719087015 19765921 60 17988352664300707451 200 152 16226885717177915787 204376 136 18409446972869307876 20510 [...truncated...] > 377.91 7.14 2.63 1.68 6.73 2.97 -0.63 -5.55 0.46 -1.44 0.33 -0.75 -0.49 0.2 > 778866 > 2086 > 2 5 10 $$$$ 249266 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 0.7024 -2.5317 0.0013 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6639 0.2051 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7825 0.1720 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4303 -0.9627 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2982 1.4496 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4790 0.1556 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4805 0.1569 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8230 -0.8865 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 1.5259 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8735 0.1240 -1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8751 0.1253 1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4534 0.3579 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5716 0.1088 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 2.3721 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9504 0.1667 -2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9532 0.1690 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4324 -1.7866 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1819 2.4947 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4159 0.1109 -2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4187 0.1133 2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5378 0.4174 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6574 0.0841 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 7 11 2 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > 154 > 188.653 > C12H9Cl > 249266 > 4 > 1 2 3 > 20 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 20 0.15 21 0.15 22 0.15 4 0.18 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > 1 > 2 6 2 4 5 8 9 12 rings 6 3 6 7 10 11 13 rings > 13 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0003CDB200000001 > 403563 > 10149 > 10219947 1 18408323285129065988 10608611 8 17967245395111411669 107287 299 18187373120592159190 11471102 20 18409444765261405532 11578080 2 12614424922423106822 12236239 1 17704071785038927469 12326174 3 18261104119856702042 124424 183 17386275532921861736 12932764 1 17749106698970376531 13538477 17 17489861657325022231 13581323 91 15068621595482724417 14144814 61 17846499231408920241 14251717 144 18411696573644056239 15219456 202 17967531259507398437 15279307 12 17988921171747183423 15309172 13 18408888463975348146 15775835 57 18343301500140795932 16945 1 18410856534123264838 17844478 74 17894917316981191941 18175812 5 17676490570226448023 18186145 218 18343022211518723148 19049666 15 17606111788910679765 19422 9 17704073988431114055 200 152 18343575248945932221 20201158 50 18114181895632428843 20279233 1 17748825219899035123 204376 136 18337107994645094432 20645464 45 17530683208444654937 20645477 70 18337944585280832103 21639500 275 18340196492268187340 21730867 7 [...truncated...] > 269.4 5.67 1.64 1.07 0.92 0.92 0 -0.96 0 -1.36 0 0.97 -0.06 0 > 576589 > 1435 > 2 5 10 $$$$ 2519 Mrv0541 06191410013D 24 25 0 0 0 0 999 V2000 0.4700 2.5688 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1271 -0.4436 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9686 -1.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2182 0.1412 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3477 1.0797 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4119 -1.9372 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8579 0.2592 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -1.0264 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0307 1.4220 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9061 -0.2495 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -1.1998 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4276 -2.6960 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1926 1.2061 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2969 2.1881 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5163 -1.5787 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0451 -3.1973 -0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5186 -2.7596 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0447 -3.1963 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1992 0.7801 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0468 1.8092 -0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0466 1.8083 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8087 3.1651 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9322 2.1027 0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9346 2.1021 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > 155 > 194.1906 > C8H10N4O2 > 2519 > 4 > 1 > 15 1 -0.57 10 0.69 11 0.04 12 0.3 13 0.26 14 0.3 15 0.15 2 -0.57 3 -0.42 4 0.05 5 -0.42 6 -0.57 7 -0.24 8 0.29 9 0.71 > 0 > 5 1 1 acceptor 1 2 acceptor 3 4 6 11 cation 5 4 6 7 8 11 rings 6 3 5 7 8 9 10 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000009D700000001 > 22901 > 25487 > 10967382 1 18338799025773621285 11132069 177 18339075025094499008 12524768 44 18342463625094026902 13140716 1 17978511158789908153 16945 1 18338517550775811621 193761 8 15816500986559935910 20588541 1 18339082691204868851 21501502 16 18338796715286957384 22802520 49 18128840606503503494 2334 1 18338516344016692929 23402539 116 18270382932679789735 23552423 10 18262240993325675966 23559900 14 18199193898169584358 241688 4 18266458702623303353 2748010 2 18266180539182415717 5084963 1 17698433339235542986 528886 8 18267580380709240570 53812653 166 18198902694142226312 66348 1 18339079396917369615 > 256.45 4.01 2.83 0.58 0.71 0.08 0 -0.48 0 -0.81 0 0.01 0 0 > 55088 > 1439 > 2 5 10 $$$$ 25429 Mrv0541 06191410013D 23 24 0 0 0 0 999 V2000 4.0236 -0.5055 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6787 1.3415 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0525 0.6616 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5217 -1.5110 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 -0.8353 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4216 0.5828 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6895 -0.7833 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4391 -0.6141 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 1.5593 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0253 -1.2192 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7420 1.1077 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0422 -0.2564 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8061 0.1234 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1737 0.3484 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4907 1.5145 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1825 2.6175 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2691 -2.2767 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5519 1.8330 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0810 -0.5768 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0756 -1.8110 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1831 0.9696 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0657 -0.2837 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1838 0.9701 0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 13 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > 156 > 191.1867 > C9H9N3O2 > 25429 > 6 > 1 2 > 20 1 -0.43 10 -0.15 11 -0.15 12 -0.15 13 0.78 14 0.28 15 0.27 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.57 20 0.37 3 0.03 4 -0.57 5 -0.49 6 -0.15 7 0.23 8 0.25 9 -0.15 > 3 > 5 1 2 acceptor 1 3 donor 1 5 donor 5 3 4 6 7 8 rings 6 6 7 9 10 11 12 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0000635500000001 > 260848 > 25515 > 10608611 8 18412822495041663512 11132069 177 18411133636680914889 13214271 11 18412543219467756911 13380535 76 18411139117022586111 14325111 11 18410855443001072609 15196674 1 18410575115039391656 15219456 202 18130796598644253679 15536298 74 18341332176390247998 17802600 8 18410288125198137396 18186145 218 18272095941683308813 18522853 276 18413670218823099040 200 152 17560797732127570487 20300324 65 18202560692176479693 20645477 56 18341895190372104580 20645477 70 17346326938780734342 21267235 1 18409458006709031883 23402539 116 18343012302781089271 23402655 69 18272366430181357085 23559900 14 18272089358263516990 366044 4 18410292505990926323 474 4 17024317533862170532 5104073 3 18410292493401216570 6333449 129 18412543206651296663 69090 78 18201434796100731679 7364860 26 18195526987112995830 77779 3 18410294713893870470 9709674 26 18412270540400056198 > 261.43 8.77 1.43 0.58 8.59 0.1 0 1.26 0 -0.83 0 -0.06 0 0 > 563883 > 1451 > 2 5 10 $$$$ 25552 Mrv0541 06191410013D 23 25 0 0 1 0 999 V2000 -0.0321 2.8150 0.7279 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0211 -1.8125 -1.5394 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9676 1.0987 0.0787 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3425 1.5337 -2.2583 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0624 0.4440 3.0364 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 -2.4289 1.6300 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 0.8809 -0.4746 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0775 0.6270 -0.5849 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5101 -0.7018 -1.2096 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1382 1.1260 0.2749 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9487 -0.7562 -0.6438 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3506 0.7551 -0.6430 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3725 0.2445 0.1511 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3842 0.1391 1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8688 -0.9820 0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4790 -1.7478 -0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 -1.2349 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 1.3461 -1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5219 -0.6388 -2.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3749 0.5174 1.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3837 -2.7961 -1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2861 -1.8268 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3600 1.8405 -0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 12 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 13 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 M END > 157 > 354.872 > C10H6Cl6O > 25552 > 4 > 2 8 12 4 11 3 5 6 10 1 7 14 13 9 > 17 1 -0.29 10 0.43 11 0.43 12 0.58 13 0.42 16 -0.29 17 -0.29 2 -0.29 21 0.15 22 0.15 23 0.4 3 -0.29 4 -0.29 5 -0.14 6 -0.14 7 -0.68 9 0.14 > 4 > 4 1 7 acceptor 1 7 donor 5 8 9 13 16 17 rings 7 8 9 10 11 12 14 15 rings > 17 > 0 > 5 > 0 > 0 > 0 > 1 > 1 > 000063D000000002 > 743777 > 2047 > 10863032 1 18411138021805535863 10948715 1 18335422322469909285 11129358 1 12512731237956546987 12423570 1 17484797113140562221 12491281 212 18201442437100648161 13024252 1 16443354173477509980 141345 1 11485946050906457059 14142880 1 18058746787504038056 144361 1 17979615055479014239 14817 1 10967145135915305202 15557651 10 18261660481478049277 16945 1 17984966116694452686 22344851 12 8709744723710107117 22344851 262 18335428988264323804 22344851 341 17972021562111121535 23419403 2 17199346560140090443 2748010 2 18127686235174098308 369184 2 17967817115551146182 5084963 1 17390529409986120789 528886 8 18130774629918020557 68419 9 17245786474049090327 > 355.2 3.26 2.49 2.24 1.5 0 1.18 0.15 -1.06 -0.67 0.23 -0.72 -0.01 0.28 > 731332 > 2076 > 2 5 10 $$$$ 25641 Mrv0541 06191410013D 35 35 0 0 0 0 999 V2000 -0.9089 -0.9422 0.6387 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9343 0.9004 -0.6768 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9247 -0.4302 -0.1097 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6257 0.2814 0.2745 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1434 0.4970 -0.1308 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4489 -0.6928 0.3028 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4534 -0.2278 -0.4425 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1436 0.0124 0.6432 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6403 0.7218 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1584 -0.4835 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5090 0.8288 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0620 -1.3362 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7807 1.2950 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3337 -0.8699 -0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6931 0.4457 -0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8093 -0.8915 -1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1098 -1.2459 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4257 1.0850 -0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7400 0.7493 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9801 1.2895 -0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2299 0.9903 0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 -1.4909 1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3472 -1.1926 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6076 -1.0418 0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3990 -0.6792 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0179 0.7973 -0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2116 0.4680 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5304 1.5344 -1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5666 0.1853 -0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7399 1.1616 0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8393 1.5130 1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7859 -2.3613 -0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0575 2.3189 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0352 -1.5416 -1.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4322 0.1812 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 15 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 14 2 0 0 0 0 12 32 1 0 0 0 0 13 15 2 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 M END > 158 > 208.2967 > C13H20O2 > 25641 > 8 > 1 52 45 22 25 65 23 58 12 56 41 64 36 9 27 38 2 28 11 69 14 60 39 4 33 67 3 21 40 61 7 62 68 66 5 24 16 46 31 15 30 6 50 59 10 13 18 29 17 8 37 55 51 49 32 57 20 48 43 47 34 26 44 63 42 53 19 35 54 > 14 1 -0.36 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.08 2 -0.53 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 8 0.28 > 7 > 5 1 1 acceptor 1 2 donor 1 9 hydrophobe 5 3 4 5 6 7 hydrophobe 6 10 11 12 13 14 15 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0000642900000001 > 268627 > 25371 > 10968037 39 18272369780471872309 11089746 13 18114180861262787084 11315181 36 17703793638735770104 12091667 2 18409452505124853802 12714333 28 18333732420912129618 13288520 33 12175620676986312587 13533116 47 17095511865596327704 13668630 136 14979956982203597220 1420 363 12535347900815086340 14251718 22 18131071545771548094 14729087 3 18040149626557217620 15048467 5 17894911828318728356 15183329 4 18411421679395798738 15242439 84 17989202659460660938 15348495 7 13118295810419545588 15716309 27 10231755587413297180 17834072 33 18272931644120353514 17834072 8 18273495676173561280 17834076 25 17821447967525137706 17870717 6 17775574143201306591 18335252 98 18260272958519128083 19489759 90 18272371970984314624 200 152 15698000721302130843 20281389 69 17385720292825230900 20645477 70 17845942810528904694 20767249 213 17676207969978926633 21150785 3 16702301270080833480 21267235 1 18270962453466234763 22224240 67 13262401076498565992 2297311 6 17775567546289711009 23035841 [...truncated...] > 296.95 18.06 1.17 0.79 27.07 0.01 0 -3.93 5.25 -1.15 0.02 -0.23 0 -0.18 > 585053 > 1788 > 2 5 10 $$$$ 2566 Mrv0541 06191410013D 31 32 0 0 0 0 999 V2000 0.7988 1.1247 0.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 -0.3237 0.9428 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2284 0.0732 -1.2693 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5982 0.7696 0.4688 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1143 1.4652 -0.0105 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9196 0.1614 -0.2205 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8257 -0.8329 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -0.2215 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9073 2.2197 -1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7963 2.3780 1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 -2.1918 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5023 -0.9312 0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6867 -2.9288 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4864 -2.3021 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4786 0.1714 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6453 1.3688 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6367 -0.0166 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4443 0.1388 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8608 2.5360 -1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 1.5966 -2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2829 3.1072 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7966 2.6750 0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2026 3.2829 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8847 1.8784 1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7668 -2.6786 -0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6835 -3.9977 -0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3844 -2.8971 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6913 0.7895 1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4351 1.2818 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7236 2.4225 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5843 0.8622 -0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 3 15 2 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 13 2 0 0 0 0 11 25 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > 159 > 221.2524 > C12H15NO3 > 2566 > 6 > 1 22 9 26 23 21 8 24 18 3 20 19 25 10 7 4 5 13 6 11 17 27 12 16 15 2 14 > 18 1 -0.36 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 0.78 16 0.3 2 -0.23 25 0.15 26 0.15 27 0.15 28 0.37 3 -0.57 4 -0.73 5 0.28 6 0.14 7 -0.14 8 0.08 > 36 > 6 1 1 acceptor 1 3 acceptor 1 4 donor 3 5 9 10 hydrophobe 5 1 5 6 7 8 rings 6 7 8 11 12 13 14 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00000A0600000001 > 472871 > 30546 > 1 1 18410855460297252766 11471102 20 18338516314094320727 12500047 106 18197216073707884800 12654215 9 18263365798036989614 12730499 353 18409456877786481715 13140716 1 18409443726101028682 13380536 305 18411704244534885002 14614273 12 17694509543182302210 15279308 100 18337681926682010268 16945 1 18342465820180907370 17134986 127 18263655102770853180 18186145 218 18343312469692998057 20511035 2 18267025136349323158 20606313 2 18265333910913202127 20645477 70 18270679741359575631 20820808 20 18342453742474142059 21041028 32 17980196379334293193 21524375 3 18262510532498593907 21639500 275 18339354180672656319 21947302 44 18334297543633803635 22289505 5 18046901572707482613 2334 1 18123758818288937954 23558518 356 18117836818254587298 25 1 18410294692039316863 2748010 2 18196106649100222282 3060560 45 18341050705333932750 350125 39 18193852650031328898 474 4 18335139795701075213 7364860 26 18270116803547049603 7832392 63 17694224361659514225 81228 2 1726019481799603109 [...truncated...] > 306.68 5.69 3.03 0.98 7.29 1.06 -0.12 -4.28 -0.32 -1.89 -0.18 -0.14 -0.39 0.39 > 651798 > 1722 > 2 5 10 $$$$ 25669 Mrv0541 06191410013D 34 35 0 0 1 0 999 V2000 1.5013 -1.7008 2.4425 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5051 -1.0296 0.5979 P 0 0 2 0 0 0 0 0 0 0 0 0 0.2210 -1.5500 -0.2677 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 -1.7122 -0.3012 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1258 0.6911 0.1129 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6455 0.7009 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2373 1.1385 -1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1606 1.5817 1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0603 -1.0976 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0423 -1.3259 -0.1158 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3470 2.4916 -1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2705 2.9349 0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8635 3.3898 -0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3877 -0.0786 0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0462 -1.6530 -1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9149 -2.1111 -1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7009 0.3851 0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3594 -1.1894 -0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6867 -0.1703 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0319 0.3048 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8545 0.4501 -1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4881 1.2427 2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1565 -0.2572 -0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3427 -1.5257 0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0351 2.8449 -2.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6745 3.6340 1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9504 4.4431 -0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 0.3684 1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7967 -2.4469 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8078 -3.1866 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6141 -1.9264 -2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9672 -1.8374 -0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9422 1.1761 1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1166 -1.6323 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 20 3 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 8 12 2 0 0 0 0 8 22 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 13 2 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 17 1 0 0 0 0 14 28 1 0 0 0 0 15 18 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 M END > 160 > 303.316 > C15H14NO2PS > 25669 > 8 > 1 15 10 9 4 12 3 8 16 7 11 13 14 2 5 6 > 28 1 -0.68 10 0.28 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 17 -0.15 18 -0.15 19 0.07 2 1.36 20 0.48 21 0.15 22 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.35 33 0.15 34 0.15 4 -0.55 5 -0.56 6 -0.14 7 -0.15 8 -0.15 9 0.08 > 5 > 3 1 5 acceptor 6 6 7 8 11 12 13 rings 6 9 14 15 17 18 19 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000644500000001 > 391508 > 15223 > 10366900 7 17312824862247228379 10382601 240 17969765540376648776 104564 63 18046626703226637116 10465860 228 18337668740721279637 10906281 52 18188776192762916480 11640471 11 18122332743038656605 12166972 35 18202562852671766841 12553582 1 18263630788924404698 12617007 42 18341339911763154134 12633257 1 16082198774840507497 12788726 201 18046350730578397178 13134695 92 18410576176043792796 13149001 5 18042424563312487658 13583140 156 17968101885453666507 13590594 115 18337964367589233872 14115302 16 17632857529615999347 14170010 4 18413389843157445672 14713325 29 15944050765533602660 14955137 171 18125749840367759322 15238133 3 17459741536656304129 15490181 8 17683523214533989954 1601671 61 18195809557353144645 17492 89 18270397338100912055 17980427 23 17914300663248855258 1813 80 18269849622786275686 18186145 218 18186790401326527319 18335252 114 18340480059738178805 18981168 100 17826813708453542722 20671657 1 18339929323705980188 21033648 29 17559092299615017635 2 [...truncated...] > 402.57 8.97 3.24 1.48 10.7 2.47 -0.57 -1.86 1.33 -4.28 0.32 -0.92 -0.42 -0.05 > 819536 > 2334 > 2 5 10 $$$$ 25890 Mrv0541 06191410013D 33 37 0 0 0 0 999 V2000 4.8001 -1.3479 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0755 -0.1230 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4548 0.2292 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9346 0.8758 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2781 -1.4896 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4533 -0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3184 0.4837 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8411 1.5869 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6447 -0.8952 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6271 -1.8548 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5002 2.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7224 -2.4711 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8527 2.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0707 -2.1193 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8075 -0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2027 1.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4058 1.3943 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1788 0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9874 -1.3124 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7362 0.9668 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0272 -0.3880 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8910 -2.9130 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2124 3.0424 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4613 -3.5278 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1190 3.6255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8089 -2.9181 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5146 2.9677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2398 2.4686 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2265 1.2218 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2372 -2.3720 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5401 1.6970 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0587 -0.7265 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6644 -0.9022 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 8 2 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 10 2 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 6 15 2 0 0 0 0 7 9 1 0 0 0 0 7 17 2 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 19 2 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 16 27 1 0 0 0 0 17 20 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 21 1 0 0 0 0 19 30 1 0 0 0 0 20 21 2 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 M END > 161 > 268.3087 > C20H12O > 25890 > 6 > 1 > 25 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 20 -0.15 21 -0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 30 0.15 31 0.15 32 0.15 33 0.45 > 0 > 6 1 1 donor 6 2 3 4 8 11 13 rings 6 2 3 5 6 12 14 rings 6 2 4 5 7 9 10 rings 6 3 6 8 15 16 18 rings 6 7 9 17 19 20 21 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0000652200000001 > 777283 > 306 > 10062212 137 18412255155795104983 10616163 171 18339363097077880591 10906281 52 18337691766504884752 10967382 1 18410573980919787364 1100329 8 18410007771366250666 11471102 20 18410853278311181781 12011746 2 18410576162736878278 12236239 1 17846779611875670261 12403259 226 18338512062372447533 12838862 33 18339059567201544228 13132413 78 18413108364049369557 13140716 1 18410285956481973546 138480 1 18194401095927644770 13862211 1 18410569561493820562 14178342 30 17692232454822568552 14790565 3 18265060304517603172 15196674 1 18410574006631575365 15230672 131 13506978153281468859 15442244 35 18411418427266882984 15536298 74 18342458153189289796 1601671 61 18411702062617281848 16945 1 18266740173336642886 1813 80 17240198850282736548 19591789 44 18410292531654936247 200 152 18131348622601410433 20028762 73 18201995572991320303 20905425 154 18196372507517712222 21267235 1 18411145718366104071 21279426 13 18338516318099138092 21421861 104 17825384085497004395 21452121 103 [...truncated...] > 426.3 8.68 2.71 0.61 3.22 0.08 0 -0.04 0 -0.95 0 0.02 0.01 0 > 1005466 > 2156 > 2 5 10 $$$$ 26124 Mrv0541 06191410013D 34 35 0 0 0 0 999 V2000 2.0613 -0.5597 -2.4069 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1844 -0.1444 -0.5053 P 0 0 1 0 0 0 0 0 0 0 0 0 1.2108 1.0274 0.0553 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8279 -1.3639 0.5134 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6357 0.3199 0.0649 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 -0.1324 -0.2867 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1957 2.0298 0.7208 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1128 -0.1725 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8342 0.9224 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1515 0.9843 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 -2.6157 0.3705 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1717 1.5766 -0.3129 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8073 -1.3035 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2233 0.8457 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8537 2.0501 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1976 -1.3699 -0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9086 -0.2907 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9664 -3.5616 1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5195 1.7579 0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 -3.0340 -0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5586 -2.4754 0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2827 1.6144 -1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4897 2.3728 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2616 -2.1573 -1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7939 1.6852 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3695 2.9560 0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7192 -2.2611 -0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 -4.5398 1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1561 -3.1556 2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8829 -3.6928 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9625 2.7203 0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4217 1.7073 1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2058 0.9573 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9919 -0.3296 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 9 1 0 0 0 0 7 15 2 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 19 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 14 17 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 17 2 0 0 0 0 16 27 1 0 0 0 0 17 34 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 162 > 298.298 > C12H15N2O3PS > 26124 > 8 > 1 32 21 27 6 4 17 10 13 15 3 2 11 8 9 35 34 19 20 30 44 36 41 29 22 33 40 12 25 28 42 39 38 14 31 7 16 23 24 18 26 43 37 5 > 22 1 -0.68 10 0.39 11 0.28 12 0.28 13 -0.15 14 -0.15 15 0.16 16 -0.15 17 -0.15 2 1.49 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.35 34 0.15 4 -0.55 5 -0.55 6 -0.62 7 -0.62 8 0.31 9 0.31 > 6 > 3 1 7 acceptor 6 6 7 8 9 10 15 rings 6 8 9 13 14 16 17 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000660C00000001 > 349699 > 1526 > 10090160 65 18334291015573702964 11578080 2 17897434013293089860 12670545 47 15769481080589070487 12788726 201 17774727459313718625 14252887 29 17846229881230361983 14341114 328 18342455967441326352 14787075 74 18199748222963543992 15196674 1 18343304747320590437 15375462 189 18412826880577526971 20510252 161 17703237204664838577 20567600 347 18335142012057219834 20645477 70 18342459201187996031 21054139 6 18265889336089325798 21267235 1 18200319952072373775 21421861 104 18264208023938591810 23402539 116 18341890852713871668 23557571 272 18202293493297177348 23559900 14 17700986439605540246 2871803 45 18412545426901559916 34934 24 18343863325108145733 474 4 18260837046206190492 5104073 3 18339368457312754065 5486654 2 18338237197307869748 59755656 520 18261948678721877054 67856867 119 18337101281532109330 7097593 13 17832424189909921194 7364860 26 18339081463456275338 9709674 26 18202294610072544375 > 371.14 9.82 2.89 1.25 0.39 2.21 0.69 -2.42 -0.1 2.47 -1.47 0.91 0.61 -1.07 > 746258 > 2203 > 2 5 10 $$$$ 26975 Mrv0541 06191410013D 28 28 0 0 0 0 999 V2000 4.5317 -0.0805 0.7326 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8557 0.0590 0.1418 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3059 0.0307 -0.3509 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8346 0.0932 -1.0010 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2872 -0.0291 0.8203 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5999 0.0464 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7272 -0.0965 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2683 1.2319 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2262 -1.1810 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5947 1.1889 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5527 -1.2240 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2371 -0.0390 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7073 0.9326 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6712 -0.8248 0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5052 0.9230 -0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4534 -0.8411 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9916 0.9956 -1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0180 -0.7479 -1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1607 0.8541 1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0760 -0.9087 1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8945 -0.9884 -0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4116 -0.1369 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9816 0.7842 -0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 2.1929 -0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 -2.1093 -0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1166 2.1192 0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0476 -2.1836 0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8472 0.8289 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 9 11 2 0 0 0 0 9 25 1 0 0 0 0 10 12 2 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 M END > 163 > 164.2441 > C11H16O > 26975 > 6 > 1 13 9 11 3 6 12 4 2 8 5 10 7 > 13 1 -0.53 10 -0.15 11 -0.15 12 0.08 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 4 0.14 6 -0.14 8 -0.15 9 -0.15 > 4 > 4 1 1 donor 1 7 hydrophobe 4 2 3 4 5 hydrophobe 6 6 8 9 10 11 12 rings > 12 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0000695F00000001 > 17214 > 20297 > 10354089 29 18131635590429868657 10498660 4 14116974426388862347 114248 4 10519984864069205417 12251169 10 18412262848144608439 14123238 8 18410857668347993923 14252887 29 18409732820370814554 19050596 39 18271525385817566463 20279233 1 17894918425488825787 20645477 70 18337948992091461487 20871998 22 18267869380764176510 21119208 17 11025799799295923691 21256008 61 12107787406437794214 212847 35 14261355725794647511 22485316 2 16298105402025139835 23402539 116 18410004443325317333 26918003 58 18333733524760897001 4047638 21 14692572130451212820 42 15 18186523202799645745 4990 188 10592045760773616069 69090 78 18335138717849017227 > 241.09 9.83 1.11 0.86 11.75 0 0.04 -0.36 -3.14 -0.97 0.04 0.14 0 0.04 > 480004 > 1439 > 2 5 10 $$$$ 269933 Mrv0541 06191410013D 37 40 0 0 0 0 999 V2000 -5.2242 0.0068 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4176 -0.0074 -0.0003 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5265 1.4496 0.0003 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5216 -0.7240 1.2602 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5222 -0.7238 -1.2600 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9884 1.4448 -0.0002 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9827 -0.7214 1.2635 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9832 -0.7212 -1.2639 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0337 0.7231 1.2539 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0340 0.7233 -1.2533 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0247 -1.4472 0.0002 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0735 -0.0037 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7679 1.2058 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7739 -1.2101 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1628 1.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1688 -1.2068 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8633 0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8924 2.4826 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 -1.2410 2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8909 -1.2406 -2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6549 1.9993 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6553 1.9992 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6315 -1.7598 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6165 -0.2258 2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6173 -0.2255 -2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 -1.7595 -1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1303 0.7333 1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6929 1.2462 2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6935 1.2465 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1307 0.7336 -1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1212 -1.4793 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6762 -2.4872 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2984 2.1820 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2587 -2.1663 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6995 2.1542 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7028 -2.1532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5418 -0.9125 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 37 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 18 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 19 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 16 2 0 0 0 0 14 34 1 0 0 0 0 15 17 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 M END > 164 > 228.3294 > C16H20O > 269933 > 6 > 1 > 13 1 -0.53 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 2 0.14 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 > 22 > 6 1 1 donor 6 12 13 14 15 16 17 rings 6 2 3 4 6 7 9 rings 6 2 3 5 6 8 10 rings 6 2 4 5 7 8 11 rings 6 3 4 5 9 10 11 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00041E6D00000001 > 536154 > 42919 > 10608611 8 18272087193083223473 10646746 165 18410007693861517413 10948715 1 18122906692857133424 11132069 177 18341889714774124937 11578080 2 17242422032813971652 12236239 1 17748545930934200879 12251169 10 18409439302041821560 12932764 1 17894630331635079181 13296908 3 18411421726107727907 13538477 17 18113338643360425779 13581323 91 18334572421698912071 14115302 16 17458631120222601651 14144814 61 18409166606310605769 15219456 202 18060419114170874351 15775835 57 17968099737009824749 16945 1 18266741479307387718 1813 80 16879622671261923698 18186145 218 17675923196662621959 18522853 295 18411140212349776011 19862831 5 18186805772687178799 200 152 16917350316550125023 20279233 1 17846777416551516927 20510252 161 18201719518732250753 20559304 39 18260544498465738880 20645477 70 18343023272302091319 21267235 1 18335709320943406691 21730867 7 17203890781694591166 2255824 54 17530685398851719234 22854114 111 17676205766718700113 23402539 116 18340194284565014759 2355757 [...truncated...] > 343.98 7.28 1.52 1.18 7.73 0.14 0 0.02 0 -0.31 0 -1.21 -0.14 0 > 765939 > 1778 > 2 5 10 $$$$ 27144 Mrv0541 06191410013D 19 20 0 0 0 0 999 V2000 -4.3030 -0.5985 0.0005 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.8791 0.4776 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 0.6989 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1281 -0.6746 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5672 1.0703 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8954 -1.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8107 1.6606 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4824 -1.0461 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5710 0.1014 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2359 -1.2493 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1510 1.2734 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4862 -0.0773 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8462 2.1225 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6566 -2.6979 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5718 2.7221 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7508 -2.1015 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0086 -2.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9212 2.0405 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4366 -0.3195 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 10 2 0 0 0 0 6 14 1 0 0 0 0 7 11 2 0 0 0 0 7 15 1 0 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 M END > 165 > 223.066 > C10H7BrO > 27144 > 4 > 1 > 17 1 -0.11 10 -0.15 11 -0.15 12 0.11 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.45 2 -0.53 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.08 > 0 > 4 1 1 hydrophobe 1 2 donor 6 3 4 5 6 9 10 rings 6 3 4 7 8 11 12 rings > 12 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00006A0800000001 > 315765 > 20324 > 10219947 1 18412547630409738603 10967382 1 18410574019516490246 11132069 177 18341325686282771979 11471102 20 18410288112560824175 11806522 49 18339358669119371343 12032990 46 18410299116225020227 12932764 1 17059761256891255207 13380535 76 18408886252078110506 14144814 61 18410856529622497947 14252887 29 18131084744016430535 14325111 11 18410575041761086592 14576447 43 18128520747604769127 15775835 57 18272654557983027946 16945 1 18410855473018344933 17844478 74 18186527587903323629 193761 8 17906171754630546535 200 152 18201710765672803559 20201158 50 18335139804090426347 20510252 161 18201158763011193529 20588541 1 18410015467810196059 20645477 70 18339073784044499735 21501502 16 18266459806424571465 21501925 9 18335970974719944978 2334 1 17762338419477967367 23402539 116 18340758321451240599 23402655 69 18340759365502814037 23463225 33 18408040697476153364 23552423 10 18189620453481665902 25610 137 18410014334107556981 2748010 2 18194964045622181229 528886 8 18411 [...truncated...] > 247.03 5.85 1.66 0.62 1.95 0.07 0 -0.63 0 -0.05 0 0.08 -0.01 0 > 527658 > 1427 > 2 5 10 $$$$ 2723 Mrv0541 06191410013D 19 19 0 0 0 0 999 V2000 2.8088 -0.0004 -0.0011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0735 0.0002 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3799 1.2080 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3797 -1.2079 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0772 0.0000 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0150 1.2082 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0152 -1.2078 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7125 0.0003 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0859 2.5259 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 -2.5263 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5704 2.1430 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5644 -2.1464 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7114 2.6290 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7066 2.6295 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3824 3.3659 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7088 -2.6303 -0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 -2.6297 0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 -3.3662 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3893 -0.9196 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 M END > 166 > 156.609 > C8H9ClO > 2723 > 4 > 1 > 13 1 -0.18 10 0.14 11 0.15 12 0.15 19 0.45 2 -0.53 3 -0.14 4 -0.14 5 0.18 6 -0.15 7 -0.15 8 0.08 9 0.14 > 0 > 2 1 2 donor 6 3 4 5 6 7 8 rings > 10 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 00000AA300000001 > 247702 > 10148 > 12423570 1 9891011517595172845 161256 15 18125726682004195902 16945 1 18410855460270580101 18185500 45 18339923714515601679 193761 8 17689997838856464608 21040471 1 17906171007338177857 2334 1 17978228592870268431 23402655 69 18195226847120891149 23552423 10 17973451996558360678 241688 4 17906173953643246465 2748010 2 18120937475483067055 29004967 10 18335708199919791883 5084963 1 18058731436810308601 > 201.8 3.06 2.51 0.61 0.71 0 0 0 0 -1.04 0 -0.04 0 0 > 410239 > 1203 > 2 5 10 $$$$ 2723650 Mrv0541 06191410013D 12 12 0 0 0 0 999 V2000 2.3894 0.0001 0.0003 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0835 -1.1280 0.0142 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0837 1.1279 -0.0146 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4776 -0.7615 -0.0212 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4776 0.7615 0.0215 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7329 0.0000 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9903 -1.2045 0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9172 -1.1476 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9908 1.2044 -0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9168 1.1476 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2614 -2.0825 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2613 2.0824 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > 167 > 102.158 > C3H6N2S > 2723650 > 4 > 1 > 8 1 -0.38 11 0.37 12 0.37 2 -0.73 3 -0.73 4 0.3 5 0.3 6 0.5 > 8 > 4 1 1 acceptor 1 2 donor 1 3 donor 5 2 3 4 5 6 rings > 6 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00298F4200000001 > 85716 > 20359 > 139733 1 9222967966373785638 16714656 1 18410578383361479636 20096714 4 18338235942750099328 21015797 1 9294127263875560459 21040471 1 18266741268495456481 23552423 10 18260553290517358550 29004967 10 18337397148527458306 5460574 1 9223235147952523298 > 117.36 2.65 1.15 0.6 1.37 0 0 0 0 -0.33 0 0.04 0 -0.01 > 218785 > 762 > 2 5 10 $$$$ 2723790 Mrv0541 06191410013D 8 7 0 0 0 0 999 V2000 1.6194 -0.0001 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 -1.1533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7858 1.1534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0476 0.0000 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8003 -1.1349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3409 -2.0650 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8001 1.1351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3406 2.0650 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 M END > 168 > 76.121 > CH4N2S > 2723790 > 4 > 1 > 8 1 -0.38 2 -0.8 3 -0.8 4 0.5 5 0.37 6 0.37 7 0.37 8 0.37 > 0 > 3 1 1 acceptor 1 2 donor 1 3 donor > 4 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00298FCE00000001 > 2506 > 15272 > 139733 1 9294476904204580770 20096714 4 18193277386469746008 21015797 1 9727642708327421162 5943 1 9055243437524168839 > 76.21 1.66 1.14 0.6 0.8 0 0 0 0 -0.45 0 0.08 0 0 > 123186 > 544 > 2 5 10 $$$$ 2728 Mrv0541 06191410013D 26 26 0 0 0 0 999 V2000 4.5925 1.7643 0.2368 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5850 0.5664 -0.5069 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5708 -1.4800 -0.3901 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3446 0.5161 -0.2746 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8183 0.0579 0.0146 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6460 -0.2535 1.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9218 1.0770 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9773 0.0924 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4973 -0.2572 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0040 1.0310 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2719 -1.2704 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3252 0.6067 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 -1.6947 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6197 -0.7560 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0805 -0.8577 -0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6016 -0.5391 1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 -1.0753 1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2553 0.6168 2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8870 0.7148 0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0128 1.2952 -1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6907 2.0264 0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4880 1.5230 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7739 2.0940 -0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5312 -2.0545 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8236 -2.7557 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6446 -1.1013 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 3 9 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 11 13 2 0 0 0 0 11 24 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 169 > 213.661 > C10H12ClNO2 > 2728 > 6 > 2 28 16 24 8 34 23 33 7 15 26 27 1 25 31 32 10 9 18 17 35 3 11 12 4 36 13 6 14 5 29 21 30 22 19 20 > 17 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 -0.15 14 -0.15 2 -0.43 22 0.37 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.57 4 -0.55 5 0.28 8 0.12 9 0.78 > 4 > 4 1 3 acceptor 1 4 donor 3 5 6 7 hydrophobe 6 8 10 11 12 13 14 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00000AA800000002 > 341071 > 20297 > 11471102 20 18412542098359849740 12346645 6 18343582923968276206 12507560 40 18333737909838116465 13214271 11 18113899403070072959 13675066 3 18186524302010645129 14144814 61 18272090474311201867 14252887 29 18040722450133731968 14445660 50 18343303694821565671 14897335 6 18342172293051138990 15219456 202 18333170569937683626 15375358 24 18113617884985505323 15775835 57 18271806864925668678 17834072 33 18131344245913789007 18186145 218 18272939305761864934 200 152 18201993340235053479 20279233 1 17894916217770088635 20645477 70 18339919307916469367 21065199 12 18260271836972942307 212847 35 18131347483960635465 22485316 2 17894911819597035491 22854114 59 18408324397356810137 23048698 100 18202003205057520643 23402539 116 11097846411002359331 23402655 69 18272928319309394429 23532345 1 18410009922806781416 23559900 14 17386294185996859994 26918003 58 18186800257769777425 3268164 11 14692282890701554977 4047638 21 18411419505667495750 42 15 18187085022833835319 449060 5 [...truncated...] > 273.26 9.73 1.59 0.82 5.08 0.13 0.24 -3.69 1.21 -1.49 -0.02 0.64 0.03 0.32 > 548351 > 1617 > 2 5 10 $$$$ 2730 Mrv0541 06191410013D 29 29 0 0 0 0 999 V2000 -0.9172 3.2461 0.8337 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1033 -0.0500 0.1265 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9654 -2.3366 -0.7952 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7179 -0.8184 -2.3899 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7464 -0.2496 -0.5245 P 0 0 1 0 0 0 0 0 0 0 0 0 1.4886 -1.4188 0.5794 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1269 0.4046 0.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6438 0.8507 -0.0748 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1592 -0.5569 -0.3753 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 -2.6034 0.5475 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5411 1.6786 -0.4279 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7115 0.6685 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8256 -3.5139 1.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8450 2.0484 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5375 1.7055 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9074 1.4704 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4042 0.2228 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4965 -0.7481 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1265 -3.1151 -0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3242 -2.3441 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6762 1.6467 -1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7728 2.4205 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 -4.4400 1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9456 -3.0158 2.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7639 -3.7632 1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1941 3.0290 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7240 2.0694 1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6173 1.3039 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5866 2.2602 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 M END > 170 > 350.586 > C9H11Cl3NO3PS > 2730 > 8 > 1 15 10 23 20 12 6 30 3 8 25 9 16 28 5 13 14 19 29 24 27 18 4 21 26 17 11 2 7 22 > 17 1 -0.18 10 0.28 11 0.28 12 0.39 15 0.18 16 -0.15 17 0.18 18 0.49 2 -0.18 29 0.15 3 -0.18 4 -0.68 5 1.49 6 -0.55 7 -0.55 8 -0.35 9 -0.62 > 6 > 1 6 9 12 15 16 17 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00000AAA00000001 > 221474 > 5074 > 10090160 65 18261950855405379588 11578080 2 17823404999138125972 12788726 201 17917714552891664945 13032168 30 18198911502835184027 13140716 1 18052824933898962545 14022347 108 18198931161575782855 14787075 74 17979069706565244828 15375462 189 18411136952775475691 15852999 172 17385730222451879402 20510252 161 17988371351878011993 21421861 104 18335701585517305531 21524375 3 18271809060097510252 23402539 116 18269551809632541164 23557571 272 18059588978608155124 23559900 14 17771915930249597622 23598291 2 17755037301524365878 34934 24 18343301496246605797 4340502 62 17531252768605848923 474 4 18187936122338733580 5104073 3 18336273319406880193 58051976 100 18046630001714132173 58051976 378 18343586265131273996 59755656 215 18201167589727980876 6992083 37 17472136172380228178 7097593 13 17976536109647364746 7364860 26 18338517422454573250 > 361.15 7.99 3.63 1.33 0.98 0.96 -0.52 -1.96 0.11 -1.92 1.78 -0.98 0.98 -1.3 > 673593 > 2307 > 2 5 10 $$$$ 27582 Mrv0541 06191410013D 13 13 0 0 0 0 999 V2000 1.7166 2.0986 -0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4609 2.2367 0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1101 -0.4989 -0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 -0.6651 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4082 -0.5781 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 0.6540 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6399 0.7035 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6682 -1.7606 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3797 -0.4791 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7257 -1.7111 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 -2.7240 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2857 -2.6430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1320 0.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 M END > 171 > 197.446 > C6H3Cl3O > 27582 > 4 > 1 > 13 1 -0.18 10 -0.15 11 0.15 12 0.15 13 0.45 2 -0.18 3 -0.18 4 -0.53 5 0.08 6 0.18 7 0.18 8 -0.15 9 0.18 > 0 > 2 1 4 donor 6 5 6 7 8 9 10 rings > 10 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00006BBE00000001 > 21968 > 10148 > 11206711 2 18337394837840269637 12423570 1 14367147874344959367 161256 15 18411422833945604709 16945 1 18410575076120915911 18185500 45 18050285868938276115 193761 8 18338798901277825825 21040471 1 18050287273397785186 2334 1 18050286173939255719 23552423 10 18334856155622724599 241688 4 17906736903617994090 2748010 2 18122630714699966543 5084963 1 18131069320445693523 528886 8 18195523929042871113 66348 1 18266172833947971469 > 205.54 3.36 2.45 0.62 0.79 0.89 0 -0.01 0 -0.28 0 0.03 0.02 0 > 40375 > 1259 > 2 5 10 $$$$ 28115 Mrv0541 06191410013D 13 13 0 0 0 0 999 V2000 -1.9090 -1.2800 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6141 1.4699 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6892 1.3302 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6589 -0.7047 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5892 0.7921 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4811 -1.4145 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7684 -0.7643 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8325 0.5713 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4696 -2.4993 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7958 2.3403 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6633 -1.3749 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 1.1154 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7956 -2.2463 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 2 5 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M END > 172 > 111.0987 > C5H5NO2 > 28115 > 4 > 1 > 13 1 -0.53 10 0.37 11 0.15 12 0.15 13 0.45 2 -0.57 3 -0.54 4 0.09 5 0.62 6 -0.15 7 -0.15 8 -0.04 9 0.15 > 0 > 4 1 1 donor 1 2 acceptor 1 3 donor 6 3 4 5 6 7 8 rings > 8 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 00006DD300000001 > 151889 > 20297 > 18185500 45 18264486183179450418 20096714 4 18194402195301719762 21040471 1 18194683653109247140 23552423 10 18260836960222331510 29004967 10 18046630280607457683 > 147.92 2.28 1.7 0.58 0.03 0.01 0 -0.02 0 -0.37 0 0.04 -0.02 0 > 306049 > 837 > 2 5 10 $$$$ 2812 Mrv0541 06191410013D 42 45 0 0 0 0 999 V2000 0.6462 -0.1889 2.7630 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4392 -0.0896 -1.7148 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1342 -0.9044 -3.5599 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1541 0.0030 -0.2084 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9178 -1.1183 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4994 -0.0743 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7245 1.3132 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2608 -1.1960 1.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3571 -1.8700 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4572 0.9030 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1559 2.2192 0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8001 -1.1236 1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9290 1.3563 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1081 0.8548 -2.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 -1.1218 -2.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5572 0.3259 -3.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1925 -2.1817 1.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2889 -2.8556 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7156 0.8308 0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9185 3.3566 1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0584 -1.1959 1.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 2.4937 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7066 -3.0115 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0162 -0.2187 1.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1863 3.4938 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 -1.7775 -1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2603 1.7234 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7947 2.1549 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1444 -1.9664 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3473 0.6113 -1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3329 1.8223 -2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4033 -2.0052 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5086 0.7753 -4.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 -2.3156 2.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7052 -3.4900 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4633 1.5887 0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5303 4.1312 1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3008 -2.0242 2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6774 2.6027 -0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4356 -3.7760 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9979 -0.2782 2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7807 4.3787 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 15 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 17 2 0 0 0 0 9 18 1 0 0 0 0 9 26 1 0 0 0 0 10 19 1 0 0 0 0 10 27 1 0 0 0 0 11 20 1 0 0 0 0 11 28 1 0 0 0 0 12 21 2 0 0 0 0 12 29 1 0 0 0 0 13 22 2 0 0 0 0 13 30 1 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 23 1 0 0 0 0 17 34 1 0 0 0 0 18 23 2 0 0 0 0 18 35 1 0 0 0 0 19 24 2 0 0 0 0 19 36 1 0 0 0 0 20 25 2 0 0 0 0 20 37 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 173 > 344.837 > C22H17ClN2 > 2812 > 8 > 1 3 2 > 42 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.3 15 0.04 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 0.05 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.69 40 0.15 41 0.15 42 0.15 5 -0.14 6 -0.14 7 -0.14 8 0.18 9 -0.15 > 4 > 5 3 2 3 15 cation 5 2 3 14 15 16 rings 6 5 8 9 17 18 23 rings 6 6 10 12 19 21 24 rings 6 7 11 13 20 22 25 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00000AFC00000001 > 1383281 > 25374 > 11578080 2 15327494933800213009 12082328 90 8179246101282221763 12592029 89 10303517417007518432 133893 2 10623956130895553887 14787075 74 13119416311146451556 14817 1 12933481017544566340 14863182 85 12509080211276818188 16945 1 13360170470673348165 17980427 26 13023323409862232877 19765921 60 11891921370830333275 20600515 1 12311329308262301389 20602899 9 17257046860529181052 22149856 69 15677642305667945455 25222932 49 15006052851645373471 376196 1 11425268239292675595 513532 50 8132574296897237187 57527452 28 16378072642184687697 81228 2 16477954971401907993 9981440 41 13728609060604177542 > 506.4 4.38 3.6 3.24 3.89 1.19 3.56 -1 -2.43 -4.2 -1.55 0.96 -0.13 0.41 > 1139277 > 2655 > 2 5 10 $$$$ 28780 Mrv0541 06191410013D 39 40 0 0 0 0 999 V2000 0.1415 2.1466 0.2219 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0409 2.2186 0.1793 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3435 -0.0457 0.1562 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0017 -0.0871 -0.1263 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 1.0386 -0.8832 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8217 -1.4078 -0.0368 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 0.9218 0.0326 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6952 2.4779 -0.0310 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7006 2.1967 -1.1523 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4614 -1.4005 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6775 1.3247 0.1865 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6964 -2.1848 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3798 -0.1747 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6778 1.1395 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 -1.9893 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5973 -3.5877 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6936 1.6573 1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8140 -3.3863 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6684 -4.1755 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5960 0.9238 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4593 2.3938 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1532 2.6732 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2519 3.3904 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2278 2.0100 -2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0528 3.0682 -1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1406 0.4171 0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2058 1.1038 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1787 0.1611 -1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6402 -1.3980 0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4890 -4.2072 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1983 1.8534 2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3850 0.8206 1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2804 2.5408 0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7903 -3.8610 0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7573 -5.2579 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7598 1.8341 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6671 3.4666 0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9544 1.9680 -0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8348 1.9336 1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 20 2 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 28 1 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 13 1 0 0 0 0 7 20 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 17 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 16 2 0 0 0 0 15 18 1 0 0 0 0 15 29 1 0 0 0 0 16 19 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 174 > 290.3177 > C14H18N4O3 > 28780 > 8 > 1 57 47 16 26 64 46 56 20 48 51 44 11 59 39 65 63 31 22 3 34 32 38 21 58 53 17 35 66 19 43 50 4 62 52 28 8 54 61 14 37 42 30 40 60 45 41 36 55 49 23 6 12 18 2 13 7 9 15 24 5 29 33 27 10 25 > 24 1 -0.57 10 -0.15 12 0.23 13 0.25 14 0.64 15 -0.15 16 -0.15 18 -0.15 19 -0.15 2 -0.43 20 0.78 21 0.28 28 0.37 29 0.15 3 -0.57 30 0.15 34 0.15 35 0.15 36 0.37 4 0.29 5 -0.73 6 -0.57 7 -0.49 9 0.3 > 8 > 7 1 1 acceptor 1 17 hydrophobe 1 3 acceptor 1 5 donor 1 7 donor 5 4 6 10 12 13 rings 6 10 12 15 16 18 19 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0000706C00000001 > 407067 > 35624 > 10411042 1 17401206668968170447 10493431 412 18411133666982958952 1100329 8 18338518538972347726 11582403 64 17703495671396236540 12107183 9 18335409206652864960 12422481 6 17968926501414633576 12788726 201 17541954521200156062 13052359 8 18193556889877054786 13140716 1 18336547122886554595 138480 1 17905610999453126678 13955234 65 18193286195774575339 14178342 30 17761198218127198960 14466204 15 18411134753394290696 14790565 3 18410577305320030688 14866123 147 18266174127171360994 15042514 8 17831867119640322355 15420108 30 18338785762962421862 15664445 248 17625272913434116991 15927050 60 18413109480725575086 17913733 40 18269293338674585881 18785283 64 18189065213337302413 19591789 44 18337963397036991727 20554085 129 18058993051916752728 212916 134 18270669974340356456 21304253 13 17547572582819644081 21524375 3 18115306799212431661 23419403 2 17534610530428994398 23558518 356 17757269658416792800 23559900 14 18122062005543749435 23728640 28 18193273229199977114 2 [...truncated...] > 394.64 9.02 5.04 0.78 0.39 5.26 -0.01 -12.21 2.48 -0.64 0.06 -0.7 -0.32 -0.19 > 825796 > 2243 > 2 5 10 $$$$ 2879 Mrv0541 06191410013D 16 16 0 0 0 0 999 V2000 -2.7722 -0.0003 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3786 -0.0002 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 -1.2081 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6814 1.2079 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7139 -1.2077 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7135 1.2081 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4111 0.0004 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8697 -0.0002 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2129 -2.1558 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2136 2.1556 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2457 -2.1554 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2511 2.1524 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2650 0.8780 0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2654 -0.8828 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2451 0.0042 -1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0869 -0.9206 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 M END > 175 > 108.1378 > C7H8O > 2879 > 4 > 1 > 13 1 -0.53 10 0.15 11 0.15 12 0.15 16 0.45 2 -0.14 3 -0.15 4 -0.15 5 -0.15 6 -0.15 7 0.08 8 0.14 9 0.15 > 0 > 2 1 1 donor 6 2 3 4 5 6 7 rings > 8 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00000B3F00000001 > 178312 > 10148 > 16714656 1 18410857663683748550 16945 1 18410573985214748166 18185500 45 18410570708117888510 21040471 1 18410856572556365958 23235685 24 18410852165909429216 23402655 69 18195226842810119093 23552423 10 18044093677538965702 2748010 2 18122343750781133038 29004967 10 18261118460583438393 5084963 1 18272089391921492488 > 158.77 3.13 1.36 0.6 0.37 0 0 0 0 -0.06 0 0.03 0 0 > 327619 > 926 > 2 5 10 $$$$ 289 Mrv0541 06191410013D 14 14 0 0 0 0 999 V2000 1.7858 1.3900 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7858 -1.3900 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6128 0.6973 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6127 -0.6974 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5952 1.3949 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5953 -1.3948 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8032 0.6974 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8033 -0.6974 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6022 2.4815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 -2.4814 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7438 1.2404 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7440 -1.2403 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5187 0.7500 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5910 -2.3429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M END > 176 > 110.1106 > C6H6O2 > 289 > 4 > 1 > 14 1 -0.53 10 0.15 11 0.15 12 0.15 13 0.45 14 0.45 2 -0.53 3 0.08 4 0.08 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.15 > 0 > 3 1 1 donor 1 2 donor 6 3 4 5 6 7 8 rings > 8 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0000012100000001 > 17416 > 15227 > 16714656 1 17907302044052260854 18185500 45 18124311863841961887 21040471 1 18338797922051597637 23552423 10 18261396671511714934 29004967 10 18116721909416247465 > 152.9 2.26 1.75 0.59 0.07 0 0 0 0 0.31 0 -0.05 0 0 > 319585 > 869 > 2 5 10 $$$$ 28936 Mrv0541 06191410013D 38 39 0 0 0 0 999 V2000 6.0568 -0.7214 -0.3720 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.4239 -4.6086 -0.2408 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.8526 1.7681 -0.2479 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2316 1.0441 1.6701 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1304 2.2962 -1.2860 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 0.4587 0.3656 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4975 0.1734 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 -0.8100 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5132 1.6177 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3673 3.0941 -0.4055 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9613 -0.3595 -1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0815 -1.5516 1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3925 0.4397 1.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2893 -1.1253 -1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3204 -0.6261 -1.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8658 -2.6970 1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7515 0.1732 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0737 -2.2706 -1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8631 3.0865 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6235 4.0346 0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2154 -0.3597 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3618 -3.0564 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2168 3.4090 -1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2952 -0.5588 -1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6926 -1.2954 2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 0.8428 2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 -0.5306 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2608 1.8799 1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6665 -1.0372 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0785 -3.3003 2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4359 0.3838 1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4521 -2.5370 -2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2989 4.0815 -0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3710 2.3898 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0704 2.7424 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0612 5.0380 0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5654 4.1354 0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6655 3.6716 1.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 28 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 23 1 0 0 0 0 11 15 1 0 0 0 0 11 24 1 0 0 0 0 12 16 1 0 0 0 0 12 25 1 0 0 0 0 13 17 2 0 0 0 0 13 26 1 0 0 0 0 14 18 2 0 0 0 0 14 27 1 0 0 0 0 15 21 2 0 0 0 0 15 29 1 0 0 0 0 16 22 2 0 0 0 0 16 30 1 0 0 0 0 17 21 1 0 0 0 0 17 31 1 0 0 0 0 18 22 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 177 > 428.115 > C17H16Br2O3 > 28936 > 8 > 1 3 11 4 10 6 7 8 2 5 12 9 > 29 1 -0.11 10 0.28 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.11 21 0.11 22 0.11 24 0.15 25 0.15 26 0.15 27 0.15 28 0.4 29 0.15 3 -0.43 30 0.15 31 0.15 32 0.15 4 -0.68 5 -0.57 6 0.63 7 -0.14 8 -0.14 9 0.66 > 5 > 8 1 1 hydrophobe 1 2 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 3 10 19 20 hydrophobe 6 7 11 13 15 17 21 rings 6 8 12 14 16 18 22 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000710800000001 > 637256 > 40596 > 10254770 206 17183058047802403706 10411042 1 18122344837461398975 1100329 8 18336821000920355525 11101153 10 18117567451893257084 11488393 25 17546180606021919715 11578080 2 17774156962749492913 116883 192 18339358686040550471 12293681 4 18339066207875001703 12363563 72 18192431003019254974 12500047 106 18339079260127217164 12532896 13 18267578001223518533 12549972 3 17773856667774477018 12553582 1 18046926027977244842 12633257 1 15050906354526268942 12714826 92 18201452393161887998 12788726 201 18261971733251675469 13134695 92 17761480792103503239 13140716 1 18266462181800046489 13681431 1 17757831508525926245 13757389 114 18263658272615395812 13899415 180 18051960713195641919 13955234 65 17259346566619491865 14955137 171 17257086503019528320 15042514 8 18410016546073788699 15906896 17 18260557684015454643 15927050 60 18195245507720226119 16945 1 18411693275235617469 17539 30 18410853291322931207 1813 80 18054243290660366318 19591789 44 17977944584031775183 200 152 1 [...truncated...] > 447.03 7.99 5.19 1.31 12.25 1.7 0.17 -4.95 -0.88 -10.15 -0.25 0.19 -0.19 0.39 > 924956 > 2643 > 2 5 10 $$$$ 2912 Mrv0541 06191410013D 47 49 0 0 1 0 999 V2000 4.6120 2.3436 1.5731 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6955 1.7755 -1.1748 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2158 -1.7937 0.5294 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6393 -3.9388 0.6553 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8129 2.2410 -0.7911 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 -3.8402 -1.7317 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9401 -1.8775 -0.4739 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2820 -0.7064 0.1949 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1066 -2.0838 0.7500 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4073 -2.2948 -1.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4124 -2.0780 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0741 0.2482 0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7705 -2.7232 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7172 1.3313 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5447 -2.3208 0.4179 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5348 -1.2058 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6332 -3.1749 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2067 0.0109 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7891 -1.3796 0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1328 1.0537 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7153 -0.3368 0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3872 0.8799 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5662 2.7778 -0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 2.7881 0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8099 3.2906 -1.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1453 3.3298 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4454 3.8322 -1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 3.8517 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4524 -0.2444 -0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6278 -2.3354 1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4989 -3.3787 -1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9700 -1.8110 -2.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3543 -2.0291 -1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9591 -1.4246 -1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6793 -3.1135 -0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7816 -1.8823 0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1325 0.0543 2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7233 -2.9303 1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2419 0.1306 -0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0588 -2.3226 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6921 -0.4721 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1127 1.6887 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7057 2.4094 1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1802 3.2757 -2.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5157 3.3497 2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0508 4.2393 -2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8979 4.2784 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 4 13 2 0 0 0 0 5 20 1 0 0 0 0 5 23 1 0 0 0 0 6 17 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 2 0 0 0 0 12 37 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 178 > 416.297 > C22H19Cl2NO3 > 2912 > 14 > 1 146 123 204 22 144 10 121 56 188 189 159 140 6 18 24 76 41 79 93 91 149 88 69 54 167 16 205 21 49 172 113 75 84 105 12 119 116 137 62 179 190 30 128 157 26 142 45 171 68 74 58 27 44 194 55 37 207 165 9 166 177 156 152 73 134 95 198 60 15 181 40 148 136 39 130 138 63 11 175 197 77 61 72 106 78 35 23 17 31 51 83 66 20 33 141 38 155 150 139 162 206 32 133 122 102 42 191 208 212 209 70 124 100 143 8 98 4 199 101 52 169 86 104 99 129 80 5 213 114 200 3 7 29 203 147 107 192 19 96 103 85 202 178 53 195 145 2 46 110 81 112 201 71 187 160 64 153 14 50 115 151 89 126 47 174 36 111 48 25 168 125 59 183 184 34 132 13 182 131 211 118 163 127 65 210 164 120 108 94 109 158 92 57 87 215 170 217 186 135 90 196 216 176 180 82 117 67 193 154 214 161 43 28 173 185 97 > 40 1 -0.14 10 0.09 11 0.09 12 -0.19 13 0.72 14 0.28 15 0.62 16 -0.14 17 0.36 18 -0.15 19 -0.15 2 -0.14 20 0.08 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.1 3 -0.43 30 0.1 37 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.17 6 -0.56 7 -0.19 8 -0.06 9 -0.1 > 76 > 6 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 7 10 11 hydrophobe 6 16 18 19 20 21 22 rings 6 23 24 25 26 27 28 rings > 28 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 00000B6000000001 > 754512 > 30447 > 10498660 4 18262520273690175379 1100329 8 18121786289870113361 11112241 14 17344325985820335329 11513181 2 18060144210815906751 12038231 1 18408603669057697272 12156800 1 14207907645177040017 12539773 59 17556596657264810499 12553582 1 18264207078887901084 13122387 1 17185873892167614980 13140716 1 18266178318695159241 13402501 40 18410008853513256736 14114211 80 18125187006219880976 14725015 67 18190735324107502755 19930381 70 18408603639245913169 20764821 26 18409164377180472060 22113638 7 18409444816959301149 23536364 44 17408539342289407982 23559900 14 18191019006755925708 238 59 17617345434723932661 238918 7 18199733891142863976 25265897 201 17414188941779625055 3027735 51 17331108907615293847 350125 39 18337114475887718848 35225 105 17904746796140393180 469060 322 18046369464702918809 > 557.38 8.03 6.23 1.43 0.56 0.92 -0.32 -0.03 1.86 0.86 -1.47 0.54 0.18 0.77 > 1175388 > 3128 > 2 5 10 $$$$ 29307 Mrv0541 06191410013D 36 37 0 0 0 0 999 V2000 2.6455 0.5710 -2.4381 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7246 0.2128 -0.5234 P 0 0 2 0 0 0 0 0 0 0 0 0 1.7703 -0.9731 0.0365 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3559 1.4406 0.4783 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1733 -0.2446 0.0616 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5075 -1.8389 0.6012 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1445 -2.1075 0.6327 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7081 -0.5983 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0761 -0.1781 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4191 -1.0127 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5025 -0.0290 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9949 2.6957 0.3180 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7203 -1.4984 -0.3109 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3922 1.0843 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1063 -1.0257 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7224 1.4941 -0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4365 -0.6157 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4744 3.6517 1.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0621 -1.6723 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7445 0.6442 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3230 0.9487 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0766 2.5666 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 3.0970 -0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0402 -2.2991 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8444 -1.5365 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6184 1.7695 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9071 -2.0146 0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9478 4.6329 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3897 3.7719 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6679 3.2615 2.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5133 -2.6323 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7469 -0.8679 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9527 -1.6226 1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9627 2.4750 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2329 -1.2771 0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7802 0.9633 -0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 10 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 11 21 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 19 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 20 2 0 0 0 0 16 34 1 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 36 1 0 0 0 0 M END > 179 > 313.309 > C13H16NO4PS > 29307 > 8 > 1 5 50 26 51 15 52 4 46 28 53 3 7 23 65 47 2 56 12 30 31 11 61 33 69 71 24 38 60 10 16 62 27 64 58 34 75 9 70 20 49 29 25 22 18 21 55 32 59 8 57 72 39 13 35 67 63 41 74 19 36 66 14 48 68 43 77 37 17 54 6 45 42 76 40 44 73 > 24 1 -0.68 10 0.35 11 -0.15 12 0.28 13 0.28 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 1.49 20 -0.15 21 0.15 26 0.15 27 0.15 3 -0.33 34 0.15 35 0.15 36 0.15 4 -0.55 5 -0.55 6 -0.02 7 -0.41 8 0.09 9 0.05 > 7 > 2 5 6 7 8 10 11 rings 6 9 14 15 16 17 20 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000727B00000001 > 238138 > 10149 > 10366900 7 12973607746119330933 10763959 59 16877656834185414119 11089746 13 18412537692071615877 11405975 8 18342459282918949043 12166972 35 18261397728221564284 12403259 415 18114173138500236605 12516196 113 18342737391506410706 12549972 3 18115597087715021472 12596602 18 14851900170241960125 12616971 3 17917991702714644717 13081056 2 18409448111536768657 14251764 18 18040434387294724838 14466204 15 18266454313493956368 15196674 1 18408323315304788773 15295992 7 18336550503009492218 17844677 252 18272377481749323185 17980427 23 16701435980078206588 18006028 8 18342174415846489198 18186145 218 18200887248279575401 18335252 114 18269263574630631205 192875 21 17989491809823725496 19433438 28 18187367644978179891 20369508 70 18342461448062208694 20832881 197 18336827503173722826 21033648 29 17822838845212934973 21033650 10 14188479055676180882 21279426 13 18264767649756046444 212847 35 18333455348039592236 21315763 129 18342455933261176365 21452121 103 18340479075615557 [...truncated...] > 390.83 13.11 2.74 1.2 4.51 2.52 0.73 -1.63 0.04 -3.28 -1.32 -1.13 0.54 1.07 > 782437 > 2331 > 2 5 10 $$$$ 29352 Mrv0541 06191410013D 23 23 0 0 0 0 999 V2000 1.3304 0.6901 0.5126 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9696 -0.5320 -0.3802 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5987 0.3512 -0.1889 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2907 -0.3188 0.2030 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0217 0.3881 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6682 -0.6648 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8803 1.3984 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4178 -0.9314 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2217 1.0895 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7593 -1.2403 0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6611 -0.2299 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4277 1.0258 -1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9483 0.9851 0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9641 -0.9397 -0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4406 -0.9519 1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3559 -1.2806 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5978 -0.1561 -0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8798 -1.3271 0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5436 2.4279 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2452 -1.7431 0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9194 1.8808 -0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0907 -2.2711 0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0962 -1.4893 -0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 11 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 8 10 2 0 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 M END > 180 > 152.1904 > C9H12O2 > 29352 > 6 > 1 5 3 2 7 4 6 > 14 1 -0.36 10 -0.15 11 0.08 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.45 4 0.28 5 0.08 7 -0.15 8 -0.15 9 -0.15 > 3 > 4 1 1 acceptor 1 2 donor 1 6 hydrophobe 6 5 7 8 9 10 11 rings > 11 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 000072A800000001 > 273078 > 20297 > 12032990 46 18338237180012085947 12251169 10 10663817477524932058 13024252 1 17385446522724177177 14325111 11 18336262358164906864 14911166 2 18334849541847816647 14993402 34 17603302661034152823 1986462 14 18411984624595316916 20201158 50 18272937111360773742 20279233 1 18202283615510212570 20645476 183 17240481437640236771 21119208 17 17822012012621425142 21293036 1 18186517717556735573 22485316 2 17703788128730591966 23402539 116 18411974741516918373 23403322 49 18058456413576473566 23552423 10 18042401507294533041 23559900 14 18413102849970588536 2748010 2 17974559509989459275 369184 2 12031788063029581929 7364860 26 18197216064891389104 > 214.64 7.17 1.27 0.7 6.55 0.1 0 -1.33 -1.76 -0.57 0.02 0.1 -0.01 0.16 > 433549 > 127 > 2 5 10 $$$$ 29354 Mrv0541 06191410013D 32 32 0 0 0 0 999 V2000 0.3309 0.8802 -0.6552 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4260 -0.7740 0.6429 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1629 -0.3994 -0.1336 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5130 0.2577 0.1669 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0126 0.5999 -0.2468 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6597 -0.7446 0.3046 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6990 -0.0958 -0.5782 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9884 -0.0389 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5981 0.4690 -0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9712 -0.8507 -0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 1.3757 0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2604 -1.2697 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7854 0.9567 0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1674 -0.3661 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2436 -0.9666 -1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9350 -1.1248 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4311 0.8414 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7471 0.9688 -0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9050 1.1597 0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2341 1.3467 -1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7278 -1.3573 -0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4608 -1.4232 1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5020 -0.8315 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7793 -0.6100 -1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7948 -0.7725 0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9627 0.5627 1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2300 0.6208 -0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 -1.5779 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 2.4065 0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5482 -2.3011 -0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4876 1.6653 0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5174 -1.7166 0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 14 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 11 13 2 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 M END > 181 > 194.2701 > C12H18O2 > 29354 > 6 > 1 73 21 91 33 135 102 61 54 68 34 136 87 9 88 113 99 46 58 116 56 32 131 2 70 43 57 63 36 95 120 31 8 52 129 74 124 65 49 115 103 134 6 76 104 53 7 12 78 25 75 79 28 81 67 101 22 122 50 127 62 64 89 10 23 66 128 71 55 123 27 48 44 112 125 4 60 114 39 130 93 83 30 80 29 109 35 37 118 24 16 110 105 40 111 107 132 96 69 117 19 51 119 14 97 133 86 77 17 106 41 26 45 84 85 13 47 100 108 90 82 121 15 126 5 94 20 98 3 92 18 59 72 11 38 42 > 14 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.08 2 -0.53 28 0.15 29 0.15 30 0.15 31 0.15 32 0.45 7 0.28 9 0.08 > 6 > 5 1 1 acceptor 1 2 donor 1 8 hydrophobe 4 3 4 5 6 hydrophobe 6 9 10 11 12 13 14 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 000072AA00000001 > 270633 > 25372 > 100836 57 12535344614495237379 10354089 29 17703791422785742208 117890 112 16487264244765515891 12251169 10 18202279208472691102 12714333 28 11672063043094004875 13533116 47 17917715664797759015 13668630 136 14996285808065784563 14123238 8 18202566189855944333 1420 363 18040437694239869907 14251718 22 9655574111306051889 14252887 29 18342463603729888806 15242439 84 9439402436977312981 15475509 35 17386828570776352840 17834072 8 11169913879217508707 17834076 25 12967130510609603475 19141452 34 18336265734484286591 20605781 2 12175901052224652475 20645477 56 11959727171015939877 20645477 70 18411139104121808214 20767249 213 14189573040297952043 21267235 1 18341616976051096702 212847 35 17489306412152806296 22224240 67 18130497609292114946 23402539 116 18273209812325713453 26918003 58 18411702097509854803 29717793 49 14129055889760582426 300161 21 15626503874611473533 3060560 45 11386367028602248880 33824 294 18408884014679802050 4047638 21 12607404403736181292 42 15 184 [...truncated...] > 276.37 14.88 1.17 0.78 21.19 0.04 0 -2.38 -4.44 -1.1 -0.01 -0.1 0 0.14 > 547188 > 1658 > 2 5 10 $$$$ 29393 Mrv0541 06191410013D 41 41 0 0 0 0 999 V2000 4.1046 -0.1213 -0.2927 S 0 0 2 0 0 0 0 0 0 0 0 0 4.5029 -1.4328 -0.7845 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5835 1.0790 -0.9638 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3663 3.5104 -0.4072 O 0 5 0 0 0 0 0 0 0 0 0 0 0.1502 -3.4958 0.0985 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.5887 2.5227 -0.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7399 -2.3793 0.0928 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8407 0.0775 -0.0785 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3373 2.4784 -0.3067 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4883 -2.4188 0.0469 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4937 -0.0135 1.3675 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.6190 0.0259 -1.3177 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5459 0.1901 1.1756 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4403 0.0307 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0708 -0.3407 -1.0287 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5653 0.3065 2.3378 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3079 1.2112 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2336 -1.1973 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3605 -0.0630 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7011 1.1646 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6268 -1.2439 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9347 -0.3637 -2.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2602 0.4732 3.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1916 -0.7188 -2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5799 0.9852 -1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1880 1.0790 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1840 -0.6807 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1359 -1.3277 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5380 0.3822 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 -0.5858 2.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9056 1.1726 2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2898 2.0748 -0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1581 -2.1906 -0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9458 0.6173 -2.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5589 -1.0988 -3.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9657 -0.6308 -2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8739 1.3796 3.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9075 -0.3833 3.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5214 0.5506 4.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9155 0.8612 1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 -0.8554 1.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 11 1 0 0 0 0 1 19 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 16 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 22 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 23 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 M CHG 4 4 -1 5 -1 9 1 10 1 M END > 182 > 346.36 > C12H18N4O6S > 29393 > 8 > 1 2 > 23 1 1.45 10 0.91 11 -0.98 12 0.37 13 0.37 14 0.1 17 0.13 18 0.13 19 -0.01 2 -0.65 20 -0.15 21 -0.15 3 -0.65 32 0.15 33 0.15 4 -0.52 40 0.42 41 0.42 5 -0.52 6 -0.52 7 -0.52 8 -0.84 9 0.91 > 8 > 13 1 11 donor 1 2 acceptor 1 22 hydrophobe 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 acceptor 1 8 cation 6 14 17 18 19 20 21 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000072D100000001 > 814901 > 66153 > 10366900 7 17988924509521775784 10693767 8 18129358476396368871 10967382 1 18409448094219730158 11680986 33 18053094313777957108 12236239 1 17918276442051064391 12553582 1 18337968864978720108 12592029 89 18186793656453048923 13140716 1 18265335191214045466 13583140 156 16950287338448521444 13911987 19 18261679250221109918 13965767 371 16837458556125376185 14787075 74 17344892208569639761 14790565 3 18337964406460405693 15309172 13 18338253578096943466 16752209 62 18334854962096609116 16945 1 18409174303007960294 17349148 13 18131356344509698526 17492 54 18335127713847094391 19010151 120 18343860022067493437 200 152 17775280590850464623 20510252 161 18342174411108540280 21029758 11 18341041995150844773 229495 10 17838633162336729601 2334 1 17977107087073665902 23402539 116 18342729702522953669 23419403 2 17556283300825178235 23493267 7 16950566553792496920 23557571 272 14620533211010476017 23558518 356 17610613120753425312 23559900 14 18339923827134447404 2748010 2 18 [...truncated...] > 422.04 7.65 2.73 2.11 4.26 0 -2.3 1.11 3.16 0.08 0.31 -2.96 -0.58 -0.73 > 859372 > 2465 > 2 5 10 $$$$ 2950 Mrv0541 06191410013D 26 28 0 0 0 0 999 V2000 -0.0004 -2.3654 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 2.9787 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 -2.4514 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5603 -2.4516 -0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 -0.3917 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2731 -0.3919 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 1.0047 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2732 1.0045 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.1410 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.7540 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4865 -1.0899 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4867 -1.0902 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4865 1.7029 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4868 1.7028 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6935 -0.3901 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6936 -0.3905 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6935 1.0032 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6937 1.0030 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5134 2.7893 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 2.7891 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -0.9159 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6397 -0.9254 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6345 1.5458 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6348 1.5454 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4935 -2.7279 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6748 -2.8445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 11 1 0 0 0 0 3 25 1 0 0 0 0 4 12 1 0 0 0 0 4 26 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 M END > 183 > 240.2109 > C14H8O4 > 2950 > 4 > 1 > 26 1 -0.57 10 0.4 11 0.08 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.45 26 0.45 3 -0.53 4 -0.53 5 0.09 6 0.09 7 0.09 8 0.09 9 0.4 > 0 > 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 6 5 6 7 8 9 10 rings 6 5 7 11 13 15 17 rings 6 6 8 12 14 16 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 00000B8600000001 > 57352 > 35562 > 10411042 1 15744444492888268992 10608611 8 18410853261105211552 10616163 171 18411703226580117750 10863032 1 18413388739213609481 10967382 1 18410856538164953095 11132069 177 18410849971244561584 11471102 20 18410569574267667012 12382932 28 18412262843712562560 13132413 78 18412265072758599109 13140716 1 18410573942207085842 13221675 6 18410573989446424930 13897977 150 18411134723202197685 15196674 1 18410573989446509381 15442244 35 18194682570951600970 15536298 74 18343019978256911948 16945 1 18410855455833376388 18186145 218 18341618066292307884 193761 8 17834113039590524964 19591789 44 18410858758663525827 200 152 18059564811549340829 20510252 161 18271807865426708841 21267235 1 18410583880756432418 21501502 16 18410573993746686470 221490 88 18336836389250126386 2334 1 18410855490192932869 23402539 116 18342448270896848870 23463225 33 18409449167682018076 23559900 14 18342174419930258486 238 59 16020813766374292181 2748010 2 18411136939399878852 3312278 4 184119846 [...truncated...] > 346.95 6.24 2.73 0.6 0 0.19 0 0.19 0 0 0 0 -0.02 0 > 79133 > 1777 > 2 5 10 $$$$ 29732 Mrv0541 06191410013D 40 41 0 0 0 0 999 V2000 0.8380 -2.9407 -0.6434 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4284 -2.3564 0.2212 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5769 1.5137 -0.3475 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7179 0.5245 0.7028 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4272 2.2280 -0.7312 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9703 0.0388 -0.0589 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1408 -0.6075 0.2223 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5248 0.1634 0.1930 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0346 0.3054 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8192 -1.2751 0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0059 1.1483 1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1969 0.4669 -1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2849 -0.5391 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2177 1.3531 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3901 0.2626 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6694 -0.2890 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 1.6200 -0.1742 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4862 -1.9050 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8571 -1.6486 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7655 -2.4566 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3588 1.4703 -0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8240 2.9229 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4706 -2.0000 -0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8963 -1.4314 0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3348 -1.5203 1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4883 0.9831 2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8183 2.1874 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0817 1.0427 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 1.4986 -1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8166 -0.1904 -1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2819 0.3270 -1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 1.3089 0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2560 1.6350 -1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9127 -3.5171 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5940 2.3002 -1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4330 0.5337 -1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1222 1.4272 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0164 3.7880 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8184 3.0213 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5204 2.9543 1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 14 2 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 16 19 2 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 184 > 345.221 > C15H18Cl2N2O3 > 29732 > 6 > 1 28 24 13 33 18 35 17 30 26 9 22 23 31 20 32 11 8 25 6 27 29 14 21 5 34 12 19 16 10 2 15 7 4 3 > 19 1 -0.18 13 0.12 14 0.78 15 -0.15 16 0.08 17 0.28 18 0.18 19 0.18 2 -0.18 20 -0.15 3 -0.3 32 0.15 34 0.15 4 -0.36 5 -0.57 6 -0.11 7 -0.51 8 0.06 9 0.54 > 4 > 6 1 4 acceptor 1 5 acceptor 3 17 21 22 hydrophobe 4 8 10 11 12 hydrophobe 5 3 6 7 9 14 rings 6 13 15 16 18 19 20 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000742400000001 > 704663 > 30446 > 10411042 1 17763463220322699007 11089746 13 18059282198184809064 12107183 9 18119241771129630722 12236239 1 17968097547425712884 12403259 226 18127408071796183329 12403259 415 18130790104711445032 12403260 363 18338233885835350071 13073987 5 18335980952197934026 13140716 1 18409445907796754168 13544592 145 18130236969423089318 13583140 156 17417522618290739104 13675066 3 18202284749059753906 14251751 93 18410291445323875891 14466204 15 18411413999340386408 14790565 3 18263372546005949708 15196674 1 18410011044205033658 15256400 18 18411420609189260688 15442244 35 18336265755468278708 1601671 61 18335424543474416620 16120349 21 18121210975407694738 16752209 62 18341888657716791566 17804303 29 18342181115225038824 17844677 252 18339085994446371192 1813 80 17240760701346664886 21033648 29 17988629848388987624 21236236 1 18411134758105209647 21267235 1 18337401559612215698 21279426 13 18270690762119323230 212916 134 18271790316337595378 2215653 11 17917157104886074526 221 [...truncated...] > 428.92 11.5 3.11 0.9 4.54 0.65 0.01 -3.92 -0.71 -3.29 0.19 0.51 -0.17 0.15 > 888026 > 2513 > 2 5 10 $$$$ 299 Mrv0541 06191410013D 21 25 0 0 1 0 999 V2000 -0.1284 1.6489 -2.6213 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1292 -1.6498 -2.6207 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 1.6500 2.6212 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1270 -1.6493 2.6213 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6735 2.7745 -0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6709 -2.7759 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9722 2.7906 -0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9734 -2.7900 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9958 -0.0009 -1.4553 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9962 -0.0001 1.4540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4948 0.0015 0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1313 0.8040 -1.0633 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1317 -0.8042 -1.0631 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1306 0.8044 1.0633 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1310 -0.8039 1.0635 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9590 1.1317 -0.0004 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9584 -1.1322 -0.0001 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2393 1.1838 0.0002 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2401 -1.1831 0.0006 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9767 -0.0005 -0.0005 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2754 0.0007 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 20 1 0 0 0 0 11 21 2 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 21 1 0 0 0 0 M END > 185 > 490.636 > C10Cl10O > 299 > 6 > 1 > 21 1 -0.29 10 -0.29 11 -0.57 12 0.29 13 0.29 14 0.29 15 0.29 16 0.29 17 0.29 18 0.34 19 0.34 2 -0.29 20 0.58 21 0.46 3 -0.29 4 -0.29 5 -0.29 6 -0.29 7 -0.29 8 -0.29 9 -0.29 > 2 > 2 1 11 acceptor 10 12 13 14 15 16 17 18 19 20 21 rings > 21 > 0 > 4 > 0 > 0 > 0 > 1 > 1 > 0000012B00000001 > 642491 > 10148 > 10863032 1 18045779245675002241 10948715 1 17912625935246627464 12423570 1 13483909522390903270 13024252 1 15140957310264944408 13140716 1 18266457796511733033 144361 1 18266482986531847148 14817 1 13384809302170239784 16945 1 18410575084763299207 20691752 17 17533195686634028161 22344851 12 13823732522986281144 22344851 341 18269274741017761578 2334 1 17978227493358640659 23419403 2 17839707440704567545 23559900 14 18271818955907648620 2748010 2 18050566248824855445 5845 1 11533311074948418405 > 445 3.26 3.11 2.44 0.26 0 0 0 0 -0.53 0 0.34 0 0 > 922097 > 268 > 2 5 10 $$$$ 3017 Mrv0541 06191410013D 40 40 0 0 0 0 999 V2000 1.7791 0.7984 2.3005 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9051 0.1338 0.4713 P 0 0 1 0 0 0 0 0 0 0 0 0 0.9111 -1.0792 0.0599 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5799 1.2153 -0.7021 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -0.4298 -0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0343 0.1708 0.2345 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1716 -0.8454 -0.2205 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0548 1.4803 0.4184 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3765 0.1851 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6337 2.5989 -0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8387 1.9430 1.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4528 -1.0163 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5253 -2.0014 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1553 -2.1473 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3686 -3.1695 -0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2552 2.4618 -0.7198 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8570 -1.6370 0.5229 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7693 3.2690 -1.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2050 -1.9305 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1361 1.3371 0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5685 2.8356 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2036 3.5141 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 2.2988 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1644 1.1705 2.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4121 2.8531 2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7828 2.1552 2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6589 -3.0862 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2395 -3.9867 -0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4298 -2.9001 -0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0942 -3.5230 -1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0464 3.0108 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 2.2879 -0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9599 -1.5349 1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1603 -2.4534 0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2714 4.2394 -1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9564 2.7311 -2.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6884 3.4325 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6258 -2.8582 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1154 -2.0205 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9060 -1.1122 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 12 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > 186 > 304.346 > C12H21N2O3PS > 3017 > 8 > 1 15 90 71 28 16 72 20 13 56 50 110 26 6 40 37 98 63 25 47 67 84 42 22 92 54 2 24 100 9 18 27 88 4 66 68 69 32 3 111 97 61 10 104 49 99 46 108 44 23 83 75 21 17 81 35 73 5 79 64 8 36 55 48 95 43 94 62 58 107 41 86 102 38 19 105 14 106 74 53 34 101 78 103 39 59 31 77 82 33 52 65 93 96 80 85 29 11 57 76 7 89 87 12 51 45 91 30 109 70 60 > 16 1 -0.68 12 0.39 13 0.17 14 -0.15 15 0.14 16 0.28 17 0.28 2 1.49 27 0.15 3 -0.35 4 -0.55 5 -0.55 6 -0.62 7 -0.62 8 0.14 9 0.48 > 7 > 3 3 6 7 9 cation 3 8 10 11 hydrophobe 6 6 7 9 12 13 14 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00000BC900000001 > 228806 > 15223 > 10382601 240 17400096174849932857 13009979 54 18341621420872710864 14115302 16 18201726115221684129 15099037 8 18338232777311956807 15442244 35 18409449185209878094 17492 89 18337670939908637094 17804303 29 18273210872544617794 20600515 1 18058174930030641172 20671657 1 18335995241380301172 21033648 29 18055054480996698177 21501502 16 18340212993395044295 21524375 3 18270681940282565283 23557571 272 17986669483496710769 23558518 356 18337112366494728883 23559900 14 18340473581962079858 23598288 3 18059571421119056615 23598291 2 18335706061300437038 312423 11 18264218056871632779 350125 39 18341898484965552659 394222 165 16667658071760099536 4175511 71 18186806838023944492 4409770 3 17610886899554761436 53777708 50 18339369676735266660 633830 44 16950854622055482444 6992083 37 18337395928762059816 7164475 11 18339072821538834519 7364860 26 18193272116924513132 7615 1 18337957899346906213 7832392 63 18334854983392136332 81228 2 18268985561334101755 9981440 41 17541663154977618768 > 371.14 7.61 3.87 1.52 5.35 0.61 0.59 -3.61 0.07 -1.21 -1.8 0.4 1.35 -1.92 > 70784 > 2321 > 2 5 10 $$$$ 3026 Mrv0541 06191410013D 42 42 0 0 0 0 999 V2000 0.2543 -1.3257 0.9179 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2442 1.3244 -0.9152 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1816 0.3910 2.3883 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1826 -0.3919 -2.3887 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 -2.7400 0.8527 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1843 2.7410 -0.8570 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4625 -2.4224 -0.6140 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4621 2.4249 0.6099 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4968 -1.5804 1.5585 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4956 1.5808 -1.5614 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7577 -0.1464 0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7581 0.1466 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1887 -3.5660 -1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1885 3.5692 1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4889 -0.3086 1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5133 0.3055 -1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9656 -0.2931 1.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9664 0.2925 -1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1739 -0.1471 0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1742 0.1458 -0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1228 -2.9728 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5456 -3.6293 0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1214 2.9735 -1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 3.6298 -0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0723 -1.5148 -0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5252 -2.2309 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0721 1.5174 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 2.2336 1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3201 -1.8455 2.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1267 -0.6847 1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3134 1.8431 -2.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1211 0.6824 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5926 -4.4836 -1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3778 -3.3167 -2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1518 -3.7660 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5921 4.4867 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 3.3209 2.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1514 3.7690 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9789 -0.5228 2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9811 0.5219 -2.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1143 -0.2616 1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1150 0.2597 -1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 13 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 14 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 17 2 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > 187 > 278.3435 > C16H22O4 > 3026 > 1 > 1 4 15 49 36 27 43 14 16 39 59 57 26 11 60 58 25 32 50 23 3 51 13 2 30 9 66 54 19 70 42 38 63 22 24 45 29 41 64 6 61 67 44 68 31 53 46 48 10 40 47 17 28 35 69 56 62 20 21 34 52 12 37 33 5 8 55 18 65 7 > 18 1 -0.43 10 0.28 11 0.09 12 0.09 15 0.63 16 0.63 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 3 -0.57 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 9 0.28 > 10 > 5 1 13 hydrophobe 1 14 hydrophobe 1 3 acceptor 1 4 acceptor 6 11 12 17 18 19 20 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00000BD200000001 > 390205 > 25372 > 12788726 201 17327174347603291006 1813 80 18057047895572372918 22182313 1 17313101973806230315 23419403 2 17606088772291691054 23526113 38 17678203575220259198 23557571 272 17612293170542497010 23559900 14 17603876623357841117 2748010 2 16950280707166598999 394222 165 17703522089338725244 4663303 62 18187082853943851139 7364860 26 18187082854065176941 81228 2 17398942778725757096 84936 31 18339912792529864562 > 388.11 6.2 3.8 2.16 4.55 0.01 0 0 0.01 -7.98 0 -0.17 0 1.16 > 781275 > 2278 > 2 5 10 $$$$ 3032832 Mrv0541 06191410013D 54 54 0 0 0 0 999 V2000 3.0785 -0.8979 -0.1604 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0725 -2.8386 0.0714 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7034 -3.1687 -0.0441 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2228 1.1094 0.1872 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5910 0.9686 -0.4835 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0552 1.0849 -0.8043 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7221 1.0225 0.5474 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3088 1.3005 -0.1396 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0917 0.9204 -0.1277 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4718 1.2637 -1.1386 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2584 0.9388 0.8622 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8254 1.4612 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5637 0.3701 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6236 0.9093 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 2.7525 -0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8142 0.5705 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5879 2.9527 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3261 1.8618 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 -1.6345 1.0472 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3317 -3.0014 0.7129 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4942 -4.0917 -0.2659 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8411 -3.8539 -0.9442 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0899 0.3009 0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1934 2.0512 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6345 0.0198 -1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7222 1.7735 -1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2099 1.8626 -1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0531 0.1229 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6637 1.9600 1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6047 0.2023 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 0.5302 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3073 2.2644 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1392 -0.0034 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2071 1.7525 -0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4565 0.3157 -1.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 2.0387 -1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1745 0.0794 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1922 1.8395 1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7414 0.0047 -0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4174 0.9225 0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7573 1.7782 -0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7718 3.6114 -0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4132 -0.2667 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9869 3.9580 0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3015 2.0177 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8484 -1.7632 1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1972 -1.0892 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0114 -3.5269 0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 -3.5884 1.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3448 -4.6726 0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 -4.6414 -0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7162 -3.2251 -1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3074 -4.8015 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5428 -3.0190 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 54 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 16 2 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 M END > 188 > 308.4556 > C19H32O3 > 3032832 > 12 > 1 22 9 69 71 77 60 82 34 73 11 42 39 65 17 55 15 44 46 64 78 62 26 18 53 85 29 24 50 74 63 12 3 87 35 48 28 70 86 45 43 49 19 59 7 20 27 75 51 6 32 57 56 84 52 13 68 37 66 79 40 4 81 83 10 25 72 67 41 23 36 47 76 61 8 5 33 31 38 21 54 2 80 30 16 58 14 > 19 1 -0.36 10 0.14 12 -0.14 13 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.28 3 -0.68 42 0.15 43 0.15 44 0.15 45 0.15 54 0.4 > 14 > 6 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 donor 6 12 13 15 16 17 18 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 002E470000000001 > 365282 > 30454 > 12788726 201 17543924850300326404 13533116 47 18410014295563991593 1361 2 18409450263304802259 14251764 75 18338517550976401741 17138139 8 17698123539087036551 17859628 70 18266177227736620430 19427546 62 18337112392359874308 1979834 28 18259991456997010557 20157964 124 18408887326236769849 20645477 70 18188490168466078509 21197605 99 18334584585500657555 21304303 94 18267606666536788398 21315763 178 18343578543444694573 338550 245 18189338046560271454 4340502 62 18411981372962468285 5309563 4 17905044750928210534 653340 110 17908131432618179960 > 435.14 16.52 4.82 0.94 40.58 7.21 -0.02 -13.84 4.54 -4.07 -0.52 -0.09 0.07 -0.79 > 842423 > 264 > 2 5 10 $$$$ 3035 Mrv0541 06191410013D 26 27 0 0 0 0 999 V2000 5.2032 1.9949 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1726 2.0275 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5082 -3.2279 -0.0011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4177 -3.2615 0.0011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -0.9329 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2736 -0.2194 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2944 -0.1901 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8813 0.1226 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8625 0.1346 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8810 0.1235 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8622 0.1350 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0965 0.8075 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0734 0.8271 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0962 0.8083 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0731 0.8274 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7039 1.1503 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6786 1.1736 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0344 -2.3004 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4221 -0.1379 2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3994 -0.1317 -2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 -0.1364 -2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3987 -0.1309 2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5588 1.0673 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5340 1.0899 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5581 1.0686 -2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5334 1.0904 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 2 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 10 14 2 0 0 0 0 10 21 1 0 0 0 0 11 15 2 0 0 0 0 11 22 1 0 0 0 0 12 16 2 0 0 0 0 12 23 1 0 0 0 0 13 17 2 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 M END > 189 > 318.025 > C14H8Cl4 > 3035 > 6 > 1 > 26 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.18 17 0.18 18 0.28 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.14 4 -0.14 5 -0.06 6 0.03 7 0.03 8 -0.15 9 -0.15 > 2 > 2 6 6 8 10 12 14 16 rings 6 7 9 11 13 15 17 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00000BDB00000001 > 556815 > 10149 > 10498660 4 18344146981818044641 11725454 13 16735478977271301071 12173636 292 18267302217036199220 12251169 10 15719393940444914084 12363563 72 9511461130083945236 12500047 106 18268991054776361066 12507560 40 16733254664884578860 12633257 1 15647060386163275144 12707595 3 10375864165007158749 12730499 353 18339091384877929329 12788726 201 17830465233714255054 12892183 10 15647323096438334641 13134695 92 17758391877114838598 13140716 1 18335419045790145002 13955234 65 18120100489848151579 13965767 371 18114172021761429092 14123255 52 18410857659157016901 14142880 1 18262795301968428463 14787075 74 17916019243532072971 15309172 13 18334577944884475429 15342168 16 18408323259554733597 16752209 62 18122046865694561394 1741750 31 18411136987019013458 17980427 23 17385732434723891061 1813 80 17410500879217288454 18186145 218 18272382953147157748 18222031 100 11314316031127717889 18785283 64 18190181191574727498 19765921 60 18130216086906941555 19784866 34 18341895160692741 [...truncated...] > 377.91 8.58 2.99 1.26 0.27 3.44 0 -9.18 0 -0.1 0 0.01 -0.3 0 > 777543 > 2081 > 2 5 10 $$$$ 3036 Mrv0541 06191410013D 28 29 0 0 0 0 999 V2000 -0.2142 -2.4318 -1.8683 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4199 -3.2973 0.6082 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4577 -3.3014 0.3574 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9625 2.3468 -0.4653 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0269 2.2637 -0.2446 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0139 -0.9042 0.5193 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2439 -0.0970 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 -0.0870 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0232 -2.3700 -0.0865 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3382 0.7019 -0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6111 0.8397 1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2996 -0.1404 1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0388 -0.3387 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4881 1.4576 -1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7823 1.5761 1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4496 0.6152 0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 0.3976 -0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5439 1.4142 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5820 1.3550 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0065 -1.0938 1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5384 0.7494 -1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9929 1.0163 2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 -0.7471 2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8122 -1.0483 -1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5487 2.0740 -1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0594 2.3190 1.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2632 0.5736 1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8228 0.2175 -1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 9 1 0 0 0 0 3 9 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 12 16 2 0 0 0 0 12 23 1 0 0 0 0 13 17 2 0 0 0 0 13 24 1 0 0 0 0 14 18 2 0 0 0 0 14 25 1 0 0 0 0 15 19 2 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 28 1 0 0 0 0 M END > 190 > 354.486 > C14H9Cl5 > 3036 > 6 > 1 2 > 27 1 -0.29 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.18 19 0.18 2 -0.29 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.29 4 -0.18 5 -0.18 6 0.29 7 -0.14 8 -0.14 9 0.87 > 3 > 2 6 7 10 12 14 16 18 rings 6 8 11 13 15 17 19 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00000BDC00000001 > 590887 > 10149 > 10165383 225 18339659909034665441 10498660 4 18409448076961369621 12173636 292 18265050426012915132 12403259 415 18337405875837739025 12500047 106 18269274724360229112 12532896 13 18410853300060610694 12730499 353 18338524032630736209 12788726 201 18050552238599883467 13134695 92 17832975053740968942 13140716 1 18189051997892114883 13294875 104 18129363965532624018 13583140 156 16660913495567797861 13681431 1 17622446043242712375 13955234 65 18119251662555175859 14123255 52 18409166618968927076 14142880 1 18263635337236151685 15309172 13 18409452492123972297 16945 1 18261396714540639131 17134986 127 18411416198368689020 17357779 13 17697305579793036423 1813 80 17125362325309543078 18186145 218 18131078120934059112 18219364 16 18341343270000474425 18222031 100 11674885484773337048 18785283 64 18189898608490816058 20600515 1 8718828712489850350 20645477 56 18267876158344005664 20645477 70 18127970806974820717 21524375 3 18342172263002315470 21756936 100 1673469187329694 [...truncated...] > 400.36 7.7 3.64 1.34 0.19 3.33 0.21 -9.35 0.51 -0.09 0.2 -0.11 0.23 0.65 > 807142 > 2251 > 2 5 10 $$$$ 3037 Mrv0541 06191410013D 27 28 0 0 0 0 999 V2000 -4.8550 1.3401 0.2120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 -1.3406 0.2121 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1809 -2.1668 -0.3789 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 2.1664 -0.3787 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 -0.0002 1.4744 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2222 -0.2738 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2377 0.2772 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2586 -1.3462 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2565 1.3457 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3343 0.5568 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3322 -0.5574 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4069 -1.5879 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4048 1.5875 -0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4827 0.3152 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4807 -0.3156 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5190 -0.7571 -0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5170 0.7568 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1548 0.8649 2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1601 -0.8435 2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3089 1.3938 1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 -1.3909 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4415 -2.4213 -1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4469 2.4191 -1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4070 -0.9574 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4050 0.9570 -1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2961 -2.2262 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3872 2.8487 -1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 8 1 0 0 0 0 3 26 1 0 0 0 0 4 9 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 M END > 191 > 269.123 > C13H10Cl2O2 > 3037 > 6 > 8 10 12 1 7 6 11 3 5 9 4 2 > 25 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.18 15 0.18 16 -0.15 17 -0.15 2 -0.18 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.45 27 0.45 3 -0.53 4 -0.53 5 0.29 6 -0.14 7 -0.14 8 0.08 9 0.08 > 2 > 4 1 3 donor 1 4 donor 6 6 8 10 12 14 16 rings 6 7 9 11 13 15 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 00000BDD00000008 > 446858 > 20297 > 10062212 137 18272082803695283767 104564 63 17969776384879018284 11458722 120 18337955593112953081 11471102 22 12966862233951381392 11578080 2 18198880605226377728 116883 192 18267591204390784596 12236239 1 18410573972266549603 12592029 89 18339091410437106779 13549 16 18410855464428403858 13693222 15 11959741468360662022 13764800 53 14129601277845782367 14115302 16 18202847664315742410 14341114 328 8430317956551793015 14787075 74 9078814291064393807 14993402 34 18410575097547980823 15099037 51 18336547127165177815 15207287 21 15770057228628793966 15375358 24 15697999634596140578 15775835 57 18260550056296046125 16945 1 17906172102491242714 17834072 14 15985104119478423666 18186145 218 17095239246013973160 19422 9 18261674877928687935 20279233 1 15769779060845485846 20645476 183 18338234967961815479 23402539 116 18202275879598970245 23402655 69 18334579052991650492 23559900 14 17632572769384530832 25 1 17530964700342635768 26918003 58 12247682664596436373 296302 2 149 [...truncated...] > 341.85 8.38 1.9 1.1 0.02 0 0.09 0 -0.72 0 -0.52 0 0 -1.07 > 722787 > 193 > 2 5 10 $$$$ 3039 Mrv0541 06191410013D 18 17 0 0 0 0 999 V2000 -3.9199 0.6286 0.5887 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6565 -1.4620 -1.0757 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 0.1931 0.4786 P 0 0 1 0 0 0 0 0 0 0 0 0 2.3650 -0.6891 -0.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4679 1.6729 -0.1704 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -0.3108 -0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5898 0.1229 1.9599 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4096 -2.0900 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2543 1.8167 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2672 0.2581 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4825 -0.1404 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1747 -2.5177 -0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 -2.5351 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 -2.3052 0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2361 1.5258 -1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9752 1.2169 -2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3962 2.8680 -1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1056 1.0790 1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 M END > 192 > 220.976 > C4H7Cl2O4P > 3039 > 6 > 1 8 16 5 15 20 7 3 13 12 21 26 23 29 27 28 6 25 17 4 24 9 2 10 14 11 18 19 22 > 12 1 -0.14 10 -0.07 11 0.28 18 0.15 2 -0.14 3 1.51 4 -0.55 5 -0.55 6 -0.35 7 -0.7 8 0.28 9 0.28 > 4 > 1 1 7 acceptor > 11 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00000BDF00000001 > 113008 > 5074 > 12326174 3 17822844385767829336 12932741 1 17022904596599835819 12932764 1 17488750107041214875 14128692 85 18201447960507699270 15775835 57 17917996100444657339 170605 34 17750805534677375045 18186145 218 17748823025692979729 18511873 20 18200035032331652483 18522853 266 17989207053570946335 20339313 130 18262811669824964617 20711985 327 18042382729971880272 20711985 344 17536020074466145292 21524375 3 17174623074948928740 23380061 81 18335996302368793265 23552423 10 18412260674954758959 23598291 2 18411422808571323263 3248919 1 18336536235592462219 8030462 33 18059008518457579135 9939556 21 18413674616995963895 > 210.49 5.37 1.87 1.33 4.42 0.27 0.09 0.88 0.23 -1.16 -0.8 -0.41 -0.34 -0.82 > 363092 > 1411 > 2 5 10 $$$$ 30479 Mrv0541 06191410013D 28 28 0 0 0 0 999 V2000 -3.5144 -0.1985 0.4588 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9579 2.0247 -0.2103 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1150 0.9922 0.0989 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2220 -1.3979 0.2522 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1664 -1.3513 0.3755 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8562 2.1694 0.0308 N 0 0 1 0 0 0 0 0 0 0 0 0 2.3881 -0.3652 -0.0687 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8923 -0.3078 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9969 0.4835 1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7887 0.1935 -1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8444 -1.8213 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2501 1.0452 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7642 -0.2076 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9241 -1.2592 -0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9287 1.5616 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0669 0.2655 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5261 0.2677 2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7082 1.2807 -1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1784 -0.2421 -2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8358 -0.0476 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9346 -1.8977 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5696 -2.2507 1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4133 -2.4552 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4912 2.7985 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6507 2.6042 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4963 -0.8578 -1.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0105 -1.3057 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5501 -2.2740 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 12 2 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 5 13 2 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 193 > 214.288 > C8H14N4OS > 30479 > 6 > 2 1 3 > 13 1 -0.37 12 0.63 13 0.65 14 0.23 2 -0.57 24 0.36 25 0.36 3 -0.11 4 -0.45 5 -0.45 6 -0.73 7 0.06 8 0.39 > 2 > 6 1 14 hydrophobe 1 2 acceptor 1 4 acceptor 1 6 donor 4 7 9 10 11 hydrophobe 6 3 4 5 8 12 13 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000770F00000002 > 48271 > 30446 > 11132069 177 18411979131300477313 11206711 2 18334579018874375509 11769659 78 18272646831558655347 12032990 46 18337398149202311555 12932764 1 18202289073733137842 14144814 61 18409453587282441731 14251717 144 18340198708703290783 14289901 80 15554448526372221955 14325111 11 18337393734002071104 14576447 43 18127682945361233151 14993402 34 18341055197964552727 16945 1 18336272330846762210 18186145 218 18060706074005470979 19026448 4 16271932601372856083 193761 8 17545043061936289899 20201158 50 18335982055508656683 20281475 54 18408611374487443763 20559304 39 18333454248570058320 20645477 70 18337666542352288343 21501502 16 18265902367119984098 21501925 9 18341042029758048107 2334 1 17688596373700295659 23402539 116 18340194228772858750 23402655 69 18410291394058347733 23463225 33 18190184494509839274 23552423 10 18045230580761760492 2748010 2 18265615372888680606 3248919 1 17821453447497310106 581208 293 18341890839644034888 7364860 26 18198347449339444048 8030462 33 [...truncated...] > 266.17 5.99 1.88 0.95 3.03 0.43 0.18 -1.84 0.57 0.09 0.05 -0.35 -0.04 -0.28 > 529093 > 1616 > 2 5 10 $$$$ 30709 Mrv0541 06191410013D 30 31 0 0 1 0 999 V2000 5.0929 1.4523 -0.0035 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1445 -2.9106 1.5819 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3243 2.4595 -1.5970 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4461 -1.5639 -2.6542 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4938 -1.2451 -0.7180 P 0 0 2 0 0 0 0 0 0 0 0 0 -0.1001 -1.6561 0.0258 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4894 -2.2912 0.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9368 0.3253 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0712 -0.9586 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5641 0.6036 1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6469 1.2444 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9103 1.8318 1.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9930 2.4726 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1944 -1.4265 0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1335 0.2438 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6247 2.7662 1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 0.9785 -0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3800 -0.6919 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4422 0.5108 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8969 -2.1448 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0276 -0.1203 1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9467 1.0285 -1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6279 2.0585 2.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5508 3.1997 -0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2962 0.6269 -1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8956 3.7218 1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2534 -1.0610 1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1929 -1.8652 -1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2382 -1.3863 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3641 -3.0995 0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 3 17 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 20 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 13 2 0 0 0 0 11 22 1 0 0 0 0 12 16 2 0 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 14 18 2 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 M END > 194 > 412.066 > C13H10BrCl2O2PS > 30709 > 6 > 3 10 25 12 27 41 36 21 22 30 20 26 28 35 23 39 32 5 2 16 34 33 18 9 17 40 24 6 19 13 31 8 37 7 38 4 29 1 14 11 15 > 27 1 -0.11 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.18 15 -0.15 16 -0.15 17 0.18 18 -0.15 19 0.11 2 -0.18 20 0.28 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.18 4 -0.68 5 1.36 6 -0.35 7 -0.55 8 -0.14 9 0.08 > 4 > 3 1 1 hydrophobe 6 8 10 11 12 13 16 rings 6 9 14 15 17 18 19 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 000077F500000003 > 455168 > 15223 > 10382601 240 18042688313116812640 11640471 11 18342174410696973184 11725454 13 16445581634355374069 12403259 327 16810140103064402713 12788726 201 18200579385193071271 13140716 1 18263355889795682674 13583140 156 17605287189845083185 13965767 371 18051143496883355960 14178342 30 18334845117978845330 14251751 93 18271816739218999814 14787075 74 17978790443264784126 15490181 8 17770790009374437047 16752209 62 18059844065574460751 16945 1 17978233751089308043 17492 89 18408602530960663547 18981168 100 17772778007727417759 192875 21 18044653333189557308 200 152 18189889992918652799 20510252 161 18343303707785777411 20715895 44 17473255480067276281 21330990 113 14082917564529217461 21524375 3 17842265966019146563 22907989 373 18131062732361656157 23184049 59 17975412412831638178 23402539 116 17986108732614342894 23419403 2 15603605457640032035 23557571 272 17917435388232461892 23558518 356 18335150798980247130 23559900 14 17773029757747610810 23598288 3 1820170964853342053 [...truncated...] > 417.23 7.41 3.46 1.79 5.09 0.02 -0.55 2.17 0.38 -1.56 0.6 -0.58 -0.18 -2.35 > 822544 > 257 > 2 5 10 $$$$ 30773 Mrv0541 06191410013D 29 29 0 0 0 0 999 V2000 -2.9963 3.2133 0.2725 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5540 1.3214 -0.1645 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0854 -1.6366 -0.0861 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2453 -0.1828 -0.1283 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6170 2.1816 0.0428 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4789 0.6683 0.0830 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3597 -1.3566 1.7793 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5309 0.2566 -0.2976 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9255 0.8840 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2403 -0.5216 -1.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1927 1.1002 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4345 -0.6458 0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5783 -0.3198 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2465 -2.7866 -0.2163 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0640 -4.0671 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9259 1.8915 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8653 2.2855 -0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1427 1.4675 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7060 0.1194 -0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0177 1.5623 -1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3635 -1.1728 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0803 -1.1865 -1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1100 0.1535 -2.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6837 -2.7403 -1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5223 -2.8243 0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0920 -1.7370 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6243 -4.1635 0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7848 -4.0816 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4107 -4.9393 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 26 1 0 0 0 0 4 11 1 0 0 0 0 4 13 2 0 0 0 0 5 11 2 0 0 0 0 5 16 1 0 0 0 0 6 13 1 0 0 0 0 6 16 2 0 0 0 0 7 12 3 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > 195 > 240.693 > C9H13ClN6 > 30773 > 6 > 1 69 103 55 101 53 97 88 68 67 104 10 48 38 47 99 42 33 16 36 58 85 72 75 102 100 95 64 5 4 44 82 45 81 24 89 62 94 7 96 73 77 83 37 71 87 29 18 59 20 54 65 9 107 17 52 12 84 93 25 8 78 31 41 90 91 63 92 19 22 86 105 39 35 106 60 98 26 66 49 61 34 32 57 15 21 74 46 23 30 28 50 79 80 56 6 76 40 3 11 70 2 51 43 14 27 13 > 15 1 -0.18 11 0.72 12 0.36 13 0.72 14 0.37 16 0.8 17 0.4 2 -0.87 26 0.4 3 -0.87 4 -0.62 5 -0.62 6 -0.62 7 -0.56 8 0.57 > 4 > 7 1 2 donor 1 3 donor 1 7 acceptor 3 8 9 10 hydrophobe 4 2 4 5 11 cation 4 3 4 6 13 cation 6 4 5 6 11 13 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0000783500000001 > 413396 > 35562 > 11680986 33 16464165394545423817 12500047 106 18340485569595481228 12553582 1 18121496014616572835 12788726 201 18342447175769898095 13538477 17 18334570257003765894 14178342 30 18336811083424021096 14787075 74 17541655462775191028 15279307 12 18260268512594421594 15309172 13 18196105338913865553 15375462 189 18043811111271855699 15669948 3 18410009940171370924 15775835 57 18115596924385444088 15852999 172 17987513702247268204 15906896 17 18271796917776266711 16752209 62 18411413982371292607 16945 1 18411702096993071901 20510252 161 18201164252158973177 20645476 183 18115607949260239373 20711985 344 18341050808565952911 20871998 184 18058736934368558278 2255824 54 16684015588124740535 23493267 7 18343026558289422692 23526113 38 17561094574687287470 23557571 272 18202012053144181828 23558518 356 18191031299031714364 23559900 14 18200318698427298318 23598294 1 18409168792248564617 2748010 2 18122924039865740021 3071541 12 17258785819789081773 3091708 16 8983827490637064 [...truncated...] > 301.26 5.3 4.05 1 2.82 3.39 -0.12 -1.92 -0.08 -5.36 0.02 0.94 0.32 -0.68 > 600425 > 1742 > 2 5 10 $$$$ 30814 Mrv0541 06191410013D 23 23 0 0 0 0 999 V2000 3.9420 -1.4069 0.2527 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4365 0.9822 -0.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9593 -0.7799 0.2670 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9443 1.2349 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1484 0.4261 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 0.6684 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0241 -0.9492 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7879 2.7106 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3818 -0.7069 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2892 -1.5157 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6523 0.3962 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3823 -1.0600 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0634 1.2966 0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7936 -1.6075 -0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7166 3.1799 0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5152 3.1812 -0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0224 2.9333 0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 -2.5879 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4420 1.9699 -0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4565 1.1171 -0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5437 -1.6385 1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7316 -1.6593 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9998 -0.1577 0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 2 19 1 0 0 0 0 3 11 2 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 18 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > 196 > 182.65 > C9H11ClN2 > 30814 > 6 > 1 3 2 4 > 17 1 -0.18 10 -0.15 11 0.44 12 0.25 13 0.15 14 0.15 18 0.15 19 0.4 2 -0.55 20 0.06 3 -0.7 4 -0.14 5 0.1 6 -0.15 7 -0.15 8 0.14 9 0.18 > 2 > 3 1 2 donor 3 2 3 11 cation 6 4 5 6 7 9 10 rings > 12 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0000785E00000001 > 377761 > 15223 > 10219947 1 18272086089128604062 108231 29 18409448068297023610 11471102 22 18337398243886433289 11543360 7 16153723015380945022 11769659 78 17677607567035663090 12032990 46 18340207388879766206 12251169 10 18272091617152570479 14251717 144 18340483482404866799 14252887 29 18059580148455879806 15375462 189 18042129764803522811 15501101 241 18334296508773623125 16945 1 18268418204258859836 17841504 4 18410856585668329209 193761 8 17907572885111816366 20201158 50 18408041793078254131 20645477 70 18337102480023319487 20708731 107 18262243334056732124 20871998 184 17986382296566859534 20871998 22 18200603471026600374 21061003 4 18343016657909770497 21501925 9 18410567388087056810 22959321 4 18339923848139798135 2748010 2 18268974432831335372 3312278 4 18192147092737357120 5493415 88 18408880720149293961 58734985 188 18343016701028313624 7364860 26 18268712882070760588 8809292 202 18187089481105354163 > 238.86 6.2 2.14 0.68 4.34 1.27 0 -3.91 -1.14 -0.86 -0.14 0.03 -0.03 0.25 > 477687 > 1421 > 2 5 10 $$$$ 3082 Mrv0541 06191410013D 24 23 0 0 0 0 999 V2000 0.0215 0.1939 -0.9200 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4148 -0.4721 -1.5672 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0120 -0.1260 -0.2398 P 0 0 1 0 0 0 0 0 0 0 0 0 2.3847 1.1262 0.7438 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9442 -1.2963 0.9002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9018 1.5861 0.0486 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1290 -0.7256 -0.0309 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9944 0.2305 0.5706 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4352 0.4553 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5605 2.4285 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6398 -2.6332 0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5171 -0.7672 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8855 -0.7079 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6718 1.0473 1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6419 -1.6118 0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4564 3.1527 1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8101 2.6450 -0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5622 2.5197 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8662 -2.6661 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2768 -3.1589 1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5435 -3.1312 0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5573 -0.9857 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0122 0.1859 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0108 -1.5687 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > 197 > 229.257 > C5H12NO3PS2 > 3082 > 6 > 1 28 13 3 69 91 82 10 11 71 34 84 14 88 80 9 37 85 47 12 27 90 40 7 89 68 56 5 17 25 79 66 36 42 53 77 21 23 46 51 65 31 72 32 83 74 33 86 59 49 39 73 58 2 57 67 78 22 8 45 48 44 62 19 55 63 81 76 61 15 52 43 60 30 29 41 6 75 18 92 50 35 64 54 20 24 16 26 38 70 87 4 > 13 1 -0.48 10 0.28 11 0.28 12 0.3 15 0.37 2 -0.68 3 1.47 4 -0.55 5 -0.55 6 -0.57 7 -0.73 8 0.29 9 0.57 > 6 > 2 1 6 acceptor 1 7 donor > 12 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00000C0A00000001 > 80017 > 10148 > 12616999 72 17385450941940024447 12932764 1 18337399244682547093 14251717 144 18336260231934412786 17041 50 18129670673194538444 170605 34 18200874097132185864 177051 138 17917713500239249887 18186145 218 18341614789517220961 20339313 130 16916798348770232764 20645477 70 18273213114659763471 21524375 3 18055911241589640888 23526113 38 18197243432754854294 3248919 1 17167868556049521113 3286 77 18260819385078817866 58051976 100 18411419467382068469 58051976 378 18268705193825930765 581208 293 18335133241111164713 6333272 397 18264204901418375800 7364860 26 18411697664887489842 8030462 33 18260274027263799199 81539 233 18266170811092390612 > 235.91 7.18 2.21 1.11 6.89 0.12 -0.27 0.29 -1.56 -1.79 0.69 -0.9 0.21 -0.02 > 395769 > 1627 > 2 5 10 $$$$ 3102 Mrv0541 06191410013D 24 25 0 0 0 0 999 V2000 0.0295 -2.3285 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2788 -0.3897 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 -0.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 -1.0889 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3098 1.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2983 1.0073 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4710 -1.1137 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4635 -1.1091 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5330 1.6754 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5202 1.6802 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6942 -0.4432 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6854 -0.4363 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7251 0.9513 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7138 0.9583 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6303 1.6363 -0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 1.6258 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4747 -2.2005 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4669 -2.1945 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5653 2.7563 -0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 2.7608 0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6228 -1.0067 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6151 -0.9980 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6774 1.4729 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6650 1.4817 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 3 8 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 11 2 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > 198 > 182.2179 > C13H10O > 3102 > 6 > 1 > 24 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 0.09 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 3 0.09 4 0.4 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > 2 > 3 1 1 acceptor 6 2 5 7 9 11 13 rings 6 3 6 8 10 12 14 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00000C1E00000001 > 937725 > 15223 > 10608611 8 18410571786144396621 10967382 1 18410575063209347942 10980938 120 18408885114212074146 11132069 177 18410288116534206905 11471102 20 18411133610858259756 13380535 76 18410573989457344715 14144814 61 18409448081102693616 14325111 11 18410856563950743520 14897335 6 18411978074443084278 15196674 1 18410856563934945253 15309172 13 18411708689947180499 15442244 35 18194682562398505234 15536298 74 18342739611392365164 15775835 57 18410859858180136037 16945 1 18194683666025654633 17802600 8 18410567392382218849 18186145 218 18272660021350317944 18522853 276 18341891892101199432 200 152 18130496492684708989 20510252 161 18343586260946940201 20645477 70 18342455889847481495 21267235 1 18410583880756393447 21501502 16 18410854364916815055 21524375 3 18410572889940357738 22854114 111 18335702728099808104 2334 1 18410575119023044645 23402539 116 18343010121011607844 23402655 69 18343017778848911564 23463225 33 18335419041272994700 23559900 14 18201999924562290960 25 1 [...truncated...] > 282.24 6.92 1.9 0.61 0.07 0.15 0 -1.5 0 0 0 0 -0.02 0 > 617843 > 1527 > 2 5 10 $$$$ 3120 Mrv0541 06191410013D 24 24 0 0 0 0 999 V2000 3.6675 2.0988 -0.0125 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5553 -1.0133 0.0028 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1721 -1.6094 -0.0102 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5111 0.2789 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1638 0.4873 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2109 0.1436 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2594 -0.3797 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1598 1.1512 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5727 -1.1924 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7715 -0.4524 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6225 1.7360 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5129 0.8121 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9256 -1.5315 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8957 -0.5293 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3347 1.4868 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 2.1949 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1059 -2.0309 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3319 -0.1649 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3434 -0.1939 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6028 -1.5319 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6736 2.0388 0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1593 2.1447 -0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1212 2.1295 0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2078 -2.5816 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 3 7 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 M END > 199 > 233.095 > C9H10Cl2N2O > 3120 > 6 > 1 7 9 6 4 2 10 8 3 5 > 18 1 -0.18 10 0.3 11 0.3 12 0.18 13 -0.15 14 0.18 15 0.37 16 0.15 17 0.15 2 -0.18 24 0.15 3 -0.57 4 -0.66 5 -0.55 6 0.12 7 0.69 8 -0.15 9 -0.15 > 3 > 3 1 3 acceptor 1 5 donor 6 6 8 9 12 13 14 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00000C3000000001 > 402311 > 15223 > 10608611 8 18409445882153583317 11471102 20 18410571795029438100 13081056 2 18409730668586879061 13380535 76 18411138034912438503 13922767 16 18341609300622668448 14144814 61 18410293588644165521 14325111 11 18411138077735114656 14415576 193 18410577288192499932 14897335 6 18411698828512169717 15196674 1 18410574002347164065 15219456 202 18335144236306667898 15442244 35 18195529181724590105 15536298 74 18341894112767907916 15775835 57 18270684280406615420 17834072 33 18342736351433118471 18186145 218 17967246494569836846 200 152 18131348592120005475 20645477 70 18413672404929862822 21267235 1 18411428297228544071 21452121 103 18342447176081485528 221490 88 18336554918499967210 23402539 116 18201711839441176797 23402655 69 18342451522356046437 23557571 272 17023182678679035783 23559900 14 18271804554418249914 29717793 49 17989484100473278909 4214541 1 18410855430417000485 449060 50 18335985362976339989 4990 188 18059306417510549300 5104073 3 18409731763845673481 69090 [...truncated...] > 276.02 8.93 1.9 0.6 4.69 0.51 0 0.67 0.02 -0.98 0 -0.07 0.01 -0.03 > 548118 > 1668 > 2 5 10 $$$$ 31200 Mrv0541 06191410013D 29 29 0 0 0 0 999 V2000 2.6620 0.4477 -2.1490 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7595 0.0761 -0.2369 P 0 0 1 0 0 0 0 0 0 0 0 0 1.5929 -0.8586 0.3905 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0939 -0.7094 0.2677 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 1.3520 0.7727 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6492 -1.0977 -0.0675 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.3622 1.0753 -0.1879 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9070 -0.0875 -0.0777 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6351 0.8271 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 -0.6631 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5008 -0.2666 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2594 0.6284 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6155 -1.7578 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9911 -1.5590 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1492 2.2246 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 -2.0549 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6552 2.4236 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3974 1.4906 0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2218 -2.7659 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6320 -2.4369 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3165 2.9401 -0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6429 2.3925 -1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7795 2.5102 0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2345 -2.4077 0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4150 -2.1211 -1.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4834 -2.6853 0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 3.0241 1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2971 3.0527 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6545 2.0430 0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 10 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 M CHG 2 6 -1 8 1 M END > 200 > 277.234 > C9H12NO5PS > 31200 > 6 > 1 28 9 30 32 29 21 14 31 17 36 27 23 20 4 37 24 13 10 33 19 5 12 3 18 35 11 26 22 34 15 16 2 25 6 8 7 > 20 1 -0.68 10 0.08 11 0.13 12 -0.15 13 -0.15 14 -0.15 15 0.14 16 0.28 17 0.28 18 0.15 19 0.15 2 1.49 20 0.15 3 -0.35 4 -0.55 5 -0.55 6 -0.52 7 -0.52 8 0.91 9 -0.14 > 5 > 4 1 6 acceptor 1 6 anion 1 7 acceptor 6 9 10 11 12 13 14 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000079E000000001 > 495594 > 20379 > 10608611 8 18411978079049495928 12403259 226 18337947892331770596 12403259 415 18260543398896517733 12916754 54 18341896277162354531 13675066 3 18114181968631081115 14115302 16 18260839189231126510 15196674 1 18410853278670053305 15536298 74 18411980282251557232 16945 1 18335432304269063899 17802600 8 18409445856436241224 17804303 29 18337113354669334326 18186145 218 18201730534785086529 19786989 88 17346601919376346820 200 152 17703785899247017339 20510252 161 18341893000308458473 20645477 70 17988931089090089030 21524375 3 18262522472639675403 23402539 116 18340760464571382055 23557571 272 18054799643638654518 23559900 14 18413385441253615776 2748010 2 18050567640800519243 3286 77 18410572856039393164 351380 180 18341608200815628438 474 4 17168152298985242148 4990 188 17988928859817335527 5104073 3 18410012143605554793 537710 114 18260835933730253741 58051976 100 18343302582731498238 69090 78 18343578559838573471 7364860 26 18413107277913072098 9709674 26 1841311164 [...truncated...] > 323.22 8.68 2.27 1.02 1.27 0.5 0.63 -0.32 0.34 -1.08 -0.36 -1.1 0.25 0.35 > 635497 > 1967 > 2 5 10 $$$$ 31233 Mrv0541 06191410013D 26 26 0 0 0 0 999 V2000 0.8035 -0.6963 -0.6372 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4410 0.5373 0.5259 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1002 -0.3547 -0.0525 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1863 0.6734 0.2515 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7715 0.3116 -0.3799 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5002 0.0032 0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5008 -0.3898 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9335 0.9281 -0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3766 -1.3996 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2606 1.2406 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7037 -1.0870 0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1456 0.2331 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4048 -0.9931 -0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 -1.0285 0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8696 1.3177 1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3422 1.3190 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4893 0.9345 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8777 0.9436 -1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3851 -0.6232 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 -0.6264 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2641 0.7578 0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2849 1.7369 -0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0361 -2.4287 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 2.2696 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3833 -1.8812 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9094 -0.2789 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 12 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 9 11 2 0 0 0 0 9 23 1 0 0 0 0 10 12 2 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 M END > 201 > 166.217 > C10H14O2 > 31233 > 6 > 1 12 15 13 19 5 11 4 14 9 22 3 21 16 2 20 8 6 17 10 18 7 > 14 1 -0.36 10 -0.15 11 -0.15 12 0.08 2 -0.53 22 0.15 23 0.15 24 0.15 25 0.15 26 0.45 5 0.28 7 0.08 8 -0.15 9 -0.15 > 4 > 4 1 1 acceptor 1 2 donor 1 6 hydrophobe 6 7 8 9 10 11 12 rings > 12 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00007A0100000001 > 272245 > 20297 > 11132069 177 18410863156894198749 11401426 45 18409445882659634925 114248 4 9367344838770920714 12119455 92 17632293467059943558 12251169 10 18333452049415044508 13214271 11 18201718474706615767 13897977 58 18335425711652819100 15219456 202 18201727206385950966 17846911 113 18342740706392838729 187816 3 11383830463603036381 19050596 39 18259986011326229316 20279233 1 18059863865415769862 20645464 45 18202006533715281743 20645477 56 18344146994760312612 20645477 70 16773525361100430110 20828058 44 18334293184706208770 20871999 31 10375877346541488707 22485316 2 12251902607651785408 22926399 37 15769775762337054490 23402539 116 18411692197583766549 23403322 49 11386356037633342536 42 15 18186800271219103522 449060 50 18411418410698820236 > 235.22 9.38 1.21 0.74 10.65 0.09 0 -1.09 -2.75 -0.81 0.02 0.09 0 0.06 > 471885 > 1398 > 2 5 10 $$$$ 31242 Mrv0541 06191410013D 19 19 0 0 0 0 999 V2000 -3.1473 0.0000 0.2784 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9642 -0.0003 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4412 0.0000 -0.4975 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2730 -1.2082 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2737 1.2079 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2106 -0.0001 0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1086 -1.2078 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1078 1.2081 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7990 0.0003 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7370 -0.8740 -1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7369 0.8743 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7997 -2.1562 -0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8007 2.1556 -0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9710 0.8853 1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2882 0.0000 0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9712 -0.8859 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6353 -2.1555 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6403 2.1524 0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4592 -0.9202 0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 5 8 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 M END > 202 > 122.1644 > C8H10O > 31242 > 4 > 1 2 > 13 1 -0.53 12 0.15 13 0.15 17 0.15 18 0.15 19 0.45 2 -0.14 3 0.14 4 -0.15 5 -0.15 7 -0.15 8 -0.15 9 0.08 > 1 > 3 1 1 donor 1 6 hydrophobe 6 2 4 5 7 8 9 rings > 9 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00007A0A00000001 > 175189 > 15223 > 10857977 72 18411978083043588008 14325111 11 18411420579187890604 15310529 11 16660363701109344684 16945 1 18410579482751788167 20645464 45 17917705812500984442 20871998 184 18129946817858430462 21040471 1 18339088077083191756 23235685 24 18412262826448193285 23402655 69 18195511607821488205 23552423 10 17826800540089152916 2748010 2 18050013194565755159 29004967 10 18334306356911859249 369184 2 18341040870116845578 5084963 1 18270410390600527828 > 179.35 4.05 1.28 0.74 1.09 0 0.03 0 0.87 -0.32 -0.06 0.31 0 0 > 366397 > 105 > 2 5 10 $$$$ 31369 Mrv0541 06191410013D 10 9 0 0 0 0 999 V2000 -0.8207 -1.5766 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4980 0.1286 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8713 0.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5403 0.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9876 -0.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9988 1.6894 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5647 0.6124 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4022 2.0491 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9578 0.3551 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9811 -1.2155 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > 203 > 88.536 > C4H5Cl > 31369 > 4 > 1 2 > 10 1 -0.14 10 0.15 2 0.14 3 -0.15 4 -0.3 5 -0.3 6 0.15 7 0.15 8 0.15 9 0.15 > 1 > 1 1 5 hydrophobe > 5 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00007A8900000001 > 62156 > 5074 > 139733 1 9293641270967028163 16714656 1 18334864878748840596 20096714 4 18336828593589065440 21015797 1 9653372875424950133 21040471 1 18338517430548479776 24536 1 18340756152381960060 29004967 10 17543068334647138659 5460574 1 9223221949370589472 5943 1 17115840962818732499 > 104.77 2.21 1.42 0.62 0.88 0.53 0 -0.19 0 -0.68 0 -0.01 0.01 0 > 17939 > 712 > 2 5 10 $$$$ 31373 Mrv0541 06191410013D 6 5 0 0 0 0 999 V2000 -1.6059 -1.4645 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6063 1.4642 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6059 1.4646 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6063 -1.4642 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6718 -0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6718 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 M END > 204 > 165.833 > C2Cl4 > 31373 > 4 > 1 > 6 1 -0.14 2 -0.14 3 -0.14 4 -0.14 5 0.28 6 0.28 > 0 > 0 > 6 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00007A8D00000001 > 54746 > 0 > 16714656 1 17761778364506758814 20096714 4 18338237050788618001 21040471 1 18194401095684707365 22082395 3 17761215414558735630 23552423 10 18334297595184012566 24536 1 18338498798927498277 29004967 10 17974573803450950235 > 130.96 2.55 2.11 0.64 0 0 0 0 0 0 0 0 0 0 > 207975 > 919 > 2 5 10 $$$$ 31736 Mrv0541 06191410013D 31 32 0 0 0 0 999 V2000 0.4655 0.3048 0.5328 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8357 0.1264 2.4119 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 -2.6372 -0.2298 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0600 -2.2130 0.0906 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8372 0.0385 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8697 0.6188 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6272 0.0255 1.3225 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5749 -0.4024 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7319 0.3291 1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2494 1.9485 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2508 -1.1368 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5338 1.2256 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6598 -0.0941 -1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3345 2.2567 -0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0395 1.2356 -1.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3755 -1.1248 -1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6585 1.2374 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0793 0.0621 -1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2024 -1.8007 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5198 -0.9547 1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7274 0.7804 2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7074 2.7532 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7084 -2.0665 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2136 2.1472 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2215 -0.8649 -1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 3.2919 -0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8822 1.4763 -1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7028 -2.0397 -1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2063 2.1618 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9548 0.0716 -1.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0108 -3.5762 -0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 3 19 1 0 0 0 0 3 31 1 0 0 0 0 4 19 2 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 13 2 0 0 0 0 8 19 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 17 2 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 205 > 256.2534 > C15H12O4 > 31736 > 6 > 1 78 28 72 3 73 60 13 41 43 62 5 29 95 77 42 32 59 61 70 4 71 6 45 2 76 74 83 58 75 11 35 92 57 87 12 90 10 8 33 30 9 20 14 102 7 34 21 50 52 40 31 101 86 91 26 51 36 49 15 37 27 64 66 25 39 38 65 24 100 99 54 98 23 97 22 53 79 67 80 17 16 69 44 68 63 55 46 19 56 18 93 48 96 47 94 82 81 84 85 88 89 > 29 1 -0.43 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.63 2 -0.57 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.5 4 -0.57 5 -0.14 6 0.09 7 0.42 8 0.09 9 0.63 > 5 > 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 19 anion 6 5 11 12 16 17 18 rings 6 6 8 10 13 14 15 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00007BF800000001 > 600607 > 30505 > 10498660 4 18334288777705824780 107951 10 18409448051492142719 11370993 70 18412260614846329206 11543360 7 18410294739748232712 12173636 292 18336252475492566853 12186901 62 18409164420309460483 12363563 72 16056876918857202792 12553582 1 15985110738434483286 12670546 177 18411983563807116084 12707595 3 16630802218943020144 12788726 201 17823130306115463091 12892183 10 9295286128009977204 13675066 3 11241963789938875552 13994607 96 17168157714786320293 14123260 362 16805326591201863356 14341114 328 9078816520505842014 15163728 17 17608919899149373837 15342168 16 15647335195555905677 15463212 79 17968085447717337562 15475509 35 12387520894733847837 16752209 62 16988278673206979490 17870717 6 18131078112291163094 18186145 218 18272929410236356048 19862831 5 18201718427525220400 200 152 16630524020715048204 20325693 3 18410576180301778229 20645477 70 16773790416280134172 20871999 31 18411418435856661637 21713013 43 18201163242857001838 21864079 5 15936408923080724228 220 [...truncated...] > 367.53 10.16 2.18 1.4 8.83 0.67 -0.48 -1.62 5.17 -2.12 0.36 -0.05 -0.14 0.44 > 792893 > 2011 > 2 5 10 $$$$ 32154 Mrv0541 06191410013D 27 27 0 0 0 0 999 V2000 -2.7425 -3.1908 0.3187 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4890 1.8383 -0.5689 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7014 1.9712 0.6334 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5090 -0.0811 -0.0809 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9166 0.2536 0.0129 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2577 0.6238 1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 1.4383 -0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 0.8221 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8792 0.3171 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7178 -0.9170 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8941 1.2162 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1125 -1.0350 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4190 -1.5094 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2006 0.7418 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4631 -0.6209 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3698 -1.8682 -0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 -0.9850 -0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7724 1.5447 1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9627 -0.1740 2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3378 0.7739 1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2928 1.6413 -0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8887 1.2323 -1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7324 2.3675 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6903 2.2775 -0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3241 -1.7430 0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4821 -0.9908 -0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9478 -2.7117 -1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 16 3 0 0 0 0 11 14 1 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 M END > 206 > 256.128 > C12H11Cl2NO > 32154 > 6 > 4 8 3 9 1 5 2 7 6 > 19 1 -0.18 10 -0.2 11 -0.15 12 -0.15 13 0.18 14 0.18 15 -0.15 16 -0.18 17 0.37 2 -0.18 24 0.15 25 0.15 26 0.15 27 0.18 3 -0.57 4 -0.73 5 0.5 8 0.54 9 0.09 > 3 > 5 1 16 hydrophobe 1 3 acceptor 1 4 donor 3 5 6 7 hydrophobe 6 9 11 12 13 14 15 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00007D9A00000004 > 373731 > 25372 > 10608611 8 18340199808051706585 10616163 171 18338240465456793798 11132069 177 18409441488206678913 12346177 29 18341039792159429087 12500047 106 18409725153811759375 12553582 1 17762338415278764191 12555020 224 18339075965497398671 12932764 1 17560803302795072998 13296908 3 18342459270165740330 13544592 145 18341328890507709724 13571099 22 18342739594122968116 14115302 16 18336552633445373588 14866123 147 17336196957306347754 15042514 8 18263088859395479059 15099037 51 18337671902070176853 15196674 1 18411419513909394231 15375358 24 18202273714988194080 17804303 29 18410295813363345741 17834072 8 18336544898182717981 17834074 16 18409731772203680438 17870717 6 18269854033511921550 18186145 218 17458341948732957788 18522853 266 18335704978620421438 200 152 16916778548754694269 20279233 1 18131345336735274744 20281475 54 18340495576515651723 20374829 77 18339360760763280142 20645477 56 18335698356071481773 20645477 70 17561362864135336244 20871999 31 182619618333680320 [...truncated...] > 322.16 8.82 2.59 0.91 2.6 1.68 -0.13 0.57 1.6 -1.89 0.06 0.71 -0.14 0.99 > 651244 > 1903 > 2 5 10 $$$$ 3220 Mrv0541 06191410013D 30 32 0 0 0 0 999 V2000 -2.5416 2.6359 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0183 2.5369 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0087 -2.8071 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 2.6101 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8713 -1.5356 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2715 -0.8267 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2646 0.5697 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2816 0.5569 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2745 -0.8395 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 1.3126 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0023 -1.5823 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4886 -1.5188 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4746 1.2740 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6921 -0.8130 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 1.2490 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4845 -1.5439 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6851 0.5803 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6949 -0.8502 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 0.5433 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9881 -1.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5081 -2.6060 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4921 -2.6312 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6224 1.1321 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6533 1.0702 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2950 -1.7715 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9047 -2.4936 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7781 -0.9665 0.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6543 3.0245 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5126 2.8827 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6814 -2.4895 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 28 1 0 0 0 0 2 10 2 0 0 0 0 3 11 2 0 0 0 0 4 15 1 0 0 0 0 4 29 1 0 0 0 0 5 18 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 19 2 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 M END > 207 > 270.2369 > C15H10O5 > 3220 > 6 > 1 > 27 1 -0.53 10 0.4 11 0.4 12 -0.15 13 0.08 14 -0.14 15 0.08 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.57 20 0.14 21 0.15 22 0.15 23 0.15 24 0.15 28 0.45 29 0.45 3 -0.57 30 0.45 4 -0.53 5 -0.53 6 0.09 7 0.09 8 0.09 9 0.09 > 0 > 8 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 6 7 12 13 14 17 rings 6 6 7 8 9 10 11 rings 6 8 9 15 16 18 19 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 135 > 00000C9400000001 > 620452 > 40639 > 10062212 137 18338508647424982939 10608611 8 18410571786139043909 10616163 171 18339643330634852415 10967382 1 18266740383848238053 1100329 8 16897082734794048186 11132069 177 18411694374636365176 11471102 20 18410007779702704742 11680986 33 18190747637652328035 11806522 49 18409447020472683247 12032990 46 18410857659162012327 12236239 1 17845939645369966175 12403259 226 18410569587115963756 12403260 363 18410851062081689675 13140716 1 18340205193740125504 13288520 33 18340208492739063374 13862211 1 18410569591453401891 14790565 3 17111296762987747973 15196674 1 18410856559650391045 15230672 131 13290523891980396643 15442244 35 18410855443249050960 15536298 74 18342457071200442104 16945 1 18122063362420793543 17492 89 18338797819010130835 17802600 8 18410853265410488003 17804303 29 18411704270246322292 19591789 44 18410855460165468327 200 152 18202557398179280327 20028762 73 18201715206337847991 20510252 161 18343865519562329049 21267235 1 18410864260521906767 2150150 [...truncated...] > 382.24 7.97 2.76 0.59 0.69 0.77 0 -2.38 0 -0.07 0 0.03 -0.02 0 > 867007 > 1985 > 2 5 10 $$$$ 32230 Mrv0541 06191410013D 49 49 0 0 1 0 999 V2000 0.7475 0.5068 -1.0790 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2068 -1.6466 -2.3906 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3579 -0.8591 -0.8065 P 0 0 1 0 0 0 0 0 0 0 0 0 -0.8354 2.9901 0.4905 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4396 -0.1242 0.1754 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 -2.0009 0.2429 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3288 1.2250 0.2268 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6374 -0.2205 0.3178 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5990 -0.6553 -0.7991 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8233 0.2476 -0.9141 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3950 1.7026 -1.0628 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4767 2.1271 0.0764 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1662 -0.5783 1.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0601 1.7784 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0896 0.8114 0.5668 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1925 0.9838 -0.2893 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8492 -2.9376 -0.1481 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7178 1.7588 0.9094 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2106 -3.5278 1.0998 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5248 2.9733 0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8538 -4.5548 0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7338 -0.8110 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0592 -0.6263 -1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9146 -1.6944 -0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4228 -0.0517 -1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4616 0.1344 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2781 2.3503 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8713 1.8288 -2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0205 2.1291 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1373 3.1535 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4397 -0.2997 2.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3449 -1.6557 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1034 -0.0633 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1592 -0.1027 1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8694 1.3018 1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5666 1.6284 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 0.6137 -0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0919 -2.4496 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3265 -3.7264 -0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3337 1.0998 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8774 2.0721 1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2284 -2.7242 1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9838 -3.9874 1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9143 3.6640 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8902 3.5109 1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3905 2.6791 -0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2945 -4.9633 1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4288 -5.3850 0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6570 -4.1035 0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 14 2 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 M END > 208 > 353.481 > C14H28NO3PS2 > 32230 > 1 > 1 152 225 71 180 70 123 273 172 262 160 94 79 167 182 198 93 248 256 303 288 25 169 210 118 189 148 6 151 58 211 113 117 192 45 150 34 283 289 230 176 296 147 309 308 100 28 238 19 219 140 53 11 173 36 68 244 235 158 146 162 259 9 60 121 217 205 260 243 301 281 222 18 23 297 279 119 15 272 74 129 298 265 278 183 274 141 261 137 171 228 255 282 77 95 125 33 209 149 293 49 127 221 190 144 307 114 133 306 247 223 31 191 216 170 136 267 164 249 252 26 224 231 200 285 302 197 166 14 254 195 277 99 193 91 88 179 299 194 10 62 96 203 103 310 229 82 54 111 109 207 276 87 116 161 154 13 115 236 5 234 287 184 3 227 271 220 80 38 159 185 135 186 291 246 41 305 242 253 174 120 67 4 102 286 51 290 280 43 39 284 250 263 131 134 175 275 22 61 59 8 187 84 63 92 101 83 130 57 122 56 72 145 163 181 142 97 35 270 90 126 16 177 47 124 201 21 212 128 266 89 233 32 42 300 269 156 105 214 213 232 295 204 55 112 24 258 218 240 178 78 108 76 241 294 157 206 66 239 139 196 165 237 50 2 257 98 [...truncated...] > 13 1 -0.48 12 0.3 14 0.57 15 0.29 16 0.28 17 0.28 2 -0.68 3 1.47 4 -0.57 5 -0.55 6 -0.55 7 -0.66 8 0.3 > 112 > 4 1 20 hydrophobe 1 21 hydrophobe 1 4 acceptor 6 7 8 9 10 11 12 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00007DE600000001 > 131885 > 20297 > 10074138 170 17978762908957385570 10090160 65 18411409614205410588 10675989 125 17974273332145554437 108634 29 18339368590293884998 11370993 70 18334573538131933206 12788726 201 17394180150090496962 13032168 30 18202002178803222347 13052359 8 18190741032230178962 14787075 74 18130502037039250808 15375358 24 18334293154240673441 20645477 70 18058729096042758588 22393880 68 18338802182748898215 23559900 14 18050838927703308200 239999 70 18058729083495414918 2871803 45 18341332176036365711 5486654 2 18339079401539780916 59755656 520 18260818346266321070 633830 44 18129109939137922741 7097593 13 17474109795688847130 9709674 26 18123474877906066799 9981440 41 18261107465730983203 > 421.13 10.02 4.6 1.5 4.08 4.52 0.52 -8.52 1.08 1.39 -1.63 0.37 0.68 2.1 > 765646 > 2712 > 2 5 10 $$$$ 3224 Mrv0541 06191410013D 25 27 0 0 1 0 999 V2000 1.6508 -2.7579 -0.1253 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6518 2.7575 -0.1267 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3165 -0.0003 1.1098 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0398 -0.0009 -1.7514 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2511 -1.7097 2.3632 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 1.7112 2.3626 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1662 0.0001 -0.4762 S 0 0 2 0 0 0 0 0 0 0 0 0 -2.1324 -1.2156 -0.2675 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1321 1.2156 -0.2675 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0949 0.0000 0.7017 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0655 -0.7898 -1.3276 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0656 0.7895 -1.3279 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0146 -1.1231 -0.1142 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0150 1.1229 -0.1147 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0981 -0.0003 -0.2249 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3444 -0.6689 1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3447 0.6696 1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2901 -1.5059 -1.3732 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2900 1.5059 -1.3734 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5727 -1.1054 -2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5727 1.1048 -2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7983 -1.2974 -2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1210 -2.5886 -1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1206 2.5886 -1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7983 1.2976 -2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 16 17 2 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 M END > 209 > 406.925 > C9H6Cl6O3S > 3224 > 6 > 1 2 6 3 4 5 > 15 1 -0.29 10 -0.5 13 0.43 14 0.43 15 0.58 18 0.28 19 0.28 2 -0.29 3 -0.29 4 -0.29 5 -0.14 6 -0.14 7 0.6 8 -0.33 9 -0.33 > 1 > 3 1 10 acceptor 7 11 12 13 14 15 16 17 rings 7 7 8 9 11 12 18 19 rings > 19 > 0 > 4 > 0 > 0 > 0 > 1 > 1 > 00000C9800000001 > 833377 > 15282 > 10863032 1 18118684318491475309 10948715 1 18052540155622753125 12423570 1 11200922808897924956 12491281 212 17904478850342579172 13132413 78 18129924754901223736 13140716 1 18266453398486320541 144361 1 18338538385830937390 14817 1 8983703752323331475 16945 1 18410570690959008215 20691752 17 17751062812024332285 21501502 16 17983563388939256860 22344851 341 18271237339324595644 22802520 49 18189344630671354410 2334 1 17905599252733156389 23419403 2 15599265384581606692 2748010 2 17755876551118762654 296302 2 16845287293525828872 3286 77 17822001034278938496 5337951 7 18041286568286661084 568465 68 18340490078915562075 > 388.47 4.23 2.44 2.09 2.1 0 -0.9 0 0.51 -0.77 -0.26 -0.15 0 0 > 777338 > 2361 > 2 5 10 $$$$ 32490 Mrv0541 06191410013D 33 32 0 0 0 0 999 V2000 -2.0637 0.2198 -0.3402 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4305 -1.8769 0.3512 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 0.7489 -0.1849 N 0 0 2 0 0 0 0 0 0 0 0 0 0.0762 -0.4143 -0.6376 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0481 -1.0762 0.6873 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5972 0.3373 0.9006 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2427 -1.2530 -0.5984 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6304 -0.1500 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9276 2.1288 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3971 -0.0400 0.1126 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2573 1.1836 -0.1635 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1652 -0.7939 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6876 0.9861 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8461 -1.8256 0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3952 -1.3062 1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1180 0.3729 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7526 1.0337 0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8445 -1.0237 -1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 -2.2983 -0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1677 0.5156 -1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1622 -0.2530 0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3453 0.2280 -1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3464 -1.1433 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5073 2.2489 0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0704 2.8103 0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5471 2.4553 -0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3776 -0.2524 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7970 -0.9103 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 2.0593 0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2446 1.4072 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7246 0.8002 1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2829 1.8798 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1546 0.1383 -0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 M END > 210 > 188.2673 > C9H20N2O2 > 32490 > 8 > 1 189 145 204 144 59 214 157 180 135 28 113 183 4 203 169 158 44 188 219 147 190 41 91 185 213 53 162 13 17 195 175 191 82 33 161 48 36 205 122 120 87 148 111 206 95 72 75 22 3 197 139 119 100 108 15 114 207 51 152 94 208 8 209 211 2 181 149 199 187 23 50 26 130 43 166 88 20 125 140 184 68 116 129 124 71 55 35 31 70 9 103 215 134 165 210 133 168 11 96 179 21 174 18 176 69 52 212 86 78 19 16 126 172 37 110 137 98 159 123 171 62 164 93 109 90 117 194 74 138 186 216 92 202 128 79 5 57 167 173 99 146 153 154 196 200 156 136 104 42 102 89 218 27 127 193 38 39 10 81 163 217 177 142 60 29 170 76 80 67 132 63 66 30 118 47 61 46 12 49 121 64 40 107 106 160 32 143 151 201 155 56 115 24 131 112 85 65 101 198 6 105 34 25 97 58 192 141 150 54 178 7 77 83 14 73 45 84 182 > 11 1 -0.43 10 0.28 12 0.78 2 -0.57 20 0.37 3 -0.81 4 -0.73 6 0.27 7 0.3 8 0.27 9 0.27 > 8 > 4 1 13 hydrophobe 1 2 acceptor 1 3 cation 1 4 donor > 13 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00007EEA00000001 > 97188 > 20297 > 100836 57 18411142432726509820 10354089 29 18113620079698170592 10447042 23 9151175316273928064 122479 349 18409729594649889211 12815109 37 8286196145573069308 14123255 352 18188202101400572477 14123260 362 17846506919848753929 1420 369 8214149568063335489 14251710 61 8213882395818266072 14252887 29 13912322344026624080 14445660 50 18113616823865033834 15501527 16 18410577296845673001 177051 138 8718558220113904192 17834072 32 18339644541594070784 17834072 8 18131359592364616198 20374829 77 10015579493906166917 20605781 2 18413388731130161545 20621476 66 18118404180289726820 20621476 91 17241346775736421753 20645477 56 18334862701617230959 20711983 171 18341891956805082406 20724930 31 7781512616079351527 21119208 17 15195562399126873497 212847 35 18272647922369449160 21354914 55 18408321086105868909 21501925 9 8646769997718860662 21652331 79 18408039598234155165 22485316 2 8214142953976794583 22959321 60 18187650253209117329 23402655 69 17775283858919494092 3060560 45 [...truncated...] > 245.83 11.17 1.72 0.79 8.15 0.29 -0.06 6.44 -0.4 -0.82 -0.04 -0.25 -0.06 -0.02 > 450822 > 1572 > 2 5 10 $$$$ 32781 Mrv0541 06191410013D 21 23 0 0 0 0 999 V2000 -4.2659 1.5206 -0.0009 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5660 -1.7232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4535 0.2954 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9568 0.5042 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6367 -1.0839 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5318 -0.7627 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5926 1.1214 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8076 1.6250 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8836 -1.7070 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9057 -0.9977 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8601 0.5235 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1939 1.4199 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0003 -0.8662 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7309 0.1307 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4847 2.2025 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4059 2.6338 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9845 -2.7858 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3150 -2.0010 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9902 -1.3179 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8605 2.2786 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8104 0.0014 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 M END > 211 > 202.636 > C12H7ClO > 32781 > 4 > 1 > 19 1 -0.18 10 -0.15 11 0.18 12 -0.15 13 -0.15 14 -0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.28 20 0.15 21 0.15 5 0.14 6 0.14 7 -0.15 8 -0.15 9 -0.15 > 0 > 4 1 2 acceptor 5 2 3 4 5 6 rings 6 3 5 7 9 11 13 rings 6 4 6 8 10 12 14 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000800D00000001 > 28178 > 20499 > 10608611 8 18411416254029482840 10967382 1 18338797801676293412 11132069 177 18411695491407152304 11471102 20 18339357470327584661 11543360 7 15697706099552054049 12491281 212 18410866459587016369 12932764 1 17488460947982831242 13140716 1 18409443695882977960 13380535 76 18411981334571422151 13571099 22 18130792222351861270 13922767 16 18341326721612704288 14144814 61 18410011056862770522 14325111 11 18410574015269132128 14897335 6 18411978048937031093 14911166 2 18340494357082459078 15196674 1 18410855468739221380 15219456 202 18411704296058395479 15442244 35 18267021657182960586 15536298 74 18343021103686010580 15775835 57 18407763629151881565 16945 1 18338517430516870246 18186145 218 18411983533330829804 193761 8 17257653318158217890 19591789 44 15677472478666304462 200 152 17917703617624938327 20510252 161 18270967959033754691 20645477 70 18271525286627500935 21267235 1 18410582811320209679 21501502 16 18410289250368558798 2334 1 18338517572234810848 23402539 116 [...truncated...] > 284.11 6.63 1.89 0.61 1.29 0.08 0 -2.24 0 0.35 0 0.02 -0.02 0 > 635342 > 1527 > 2 5 10 $$$$ 3286 Mrv0541 06191410013D 41 40 0 0 0 0 999 V2000 1.4711 0.1415 -1.8353 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5127 -0.1520 -1.8550 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8699 0.7388 -1.1666 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9120 -0.7184 -1.1540 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0936 0.2962 -0.4641 P 0 0 1 0 0 0 0 0 0 0 0 0 -3.1189 -0.3121 -0.4699 P 0 0 1 0 0 0 0 0 0 0 0 0 2.6621 1.3844 0.6780 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1038 -1.0663 0.4386 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6398 -1.3638 0.6868 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0942 1.0477 0.4385 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0265 -0.0169 -0.8374 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5180 2.7575 0.3574 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4347 -2.3125 -0.1509 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4981 -2.7425 0.3878 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4477 2.2974 -0.1304 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1149 3.5155 1.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3648 -3.3926 0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0466 -3.4735 1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3363 3.3714 0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0626 -0.9052 -0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1191 0.8577 -0.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4633 3.1565 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7528 2.8755 -0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7303 -2.5346 -0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4452 -2.2704 -0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4555 -3.1502 0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 -2.8724 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7758 2.5239 -0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4740 2.2587 -0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 4.5815 1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1723 3.1261 2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8678 3.3940 2.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6146 -4.3701 0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0564 -3.1742 1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3607 -3.4414 1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9283 -4.5429 1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0923 -3.0720 1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7713 -3.3394 2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6023 4.3513 0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9952 3.1481 1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3160 3.4178 1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 19 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 M END > 212 > 384.476 > C9H22O4P2S4 > 3286 > 1 > 1 11 78 24 38 46 42 4 28 27 5 21 15 59 29 35 18 13 30 19 9 65 43 36 37 69 47 3 77 34 63 22 32 50 6 48 17 73 7 55 25 2 61 39 12 74 70 80 26 44 60 16 57 66 31 72 75 54 40 23 53 51 68 71 62 64 49 67 58 33 41 14 56 52 10 76 8 79 20 45 > 15 1 -0.48 10 -0.55 11 0.46 12 0.28 13 0.28 14 0.28 15 0.28 2 -0.48 3 -0.68 4 -0.68 5 1.47 6 1.47 7 -0.55 8 -0.55 9 -0.55 > 12 > 0 > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00000CD600000001 > -15571 > 0 > 10366900 7 18339643442076889284 11552529 35 18336549437958290847 12596599 1 17385728006064105707 12633257 1 18122344575367381166 13533116 47 18409161108953323423 13583140 156 18341615978880238455 14081887 123 18191866940668738947 14178342 30 18187645872606355742 19078846 21 18271804563050356892 23557571 272 17972035018196219699 23559900 14 18190176969663787973 > 390.63 9.91 4.78 1.71 0.09 0.04 0.25 0.04 1.07 -0.17 -3.84 0.02 -0.01 0.07 > 639267 > 2724 > 2 5 10 $$$$ 32872 Mrv0541 06191410013D 46 46 0 0 1 0 999 V2000 2.7636 0.8603 -2.4185 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0470 -0.0646 -0.8456 P 0 0 1 0 0 0 0 0 0 0 0 0 0.4262 0.0256 -0.7287 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1869 -1.6897 -0.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5748 -0.2726 0.0869 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0022 -1.0496 -1.4037 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6574 0.3234 0.6564 N 0 0 2 0 0 0 0 0 0 0 0 0 4.0949 0.3339 0.8840 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4029 1.1281 2.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6241 -1.0936 0.9902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3139 1.1278 -0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7022 1.0579 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5291 -2.5337 -0.0288 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0177 -1.5881 0.4377 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3460 2.3206 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4377 2.1915 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4072 -0.1832 -0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3894 3.4541 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 3.3896 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3388 -1.4892 1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9447 -2.2717 1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8315 -3.9768 -0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6026 0.8379 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1832 -0.0825 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0325 2.1561 2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4835 1.1777 2.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9432 0.6724 3.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6923 -1.0861 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1120 -1.6593 1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5192 -1.6358 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8690 -2.3136 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4493 -2.3690 -0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1908 -2.1576 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 2.4331 -0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5235 2.1780 0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1209 4.3879 0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3537 4.2733 0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2265 -0.8959 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0872 -0.9785 0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7218 -2.4786 1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0312 -2.4597 0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2980 -3.2377 1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6603 -1.6505 2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9101 -4.1626 -0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5008 -4.2087 -1.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3335 -4.6569 0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 17 2 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 22 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 33 1 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 M END > 213 > 345.394 > C15H24NO4PS > 32872 > 1 > 1 365 516 473 247 401 190 202 176 99 204 183 193 517 165 230 7 212 404 500 119 548 427 406 367 179 441 370 534 62 117 353 203 162 128 386 285 49 187 335 121 51 382 72 292 43 363 359 15 511 74 82 77 357 373 523 65 205 325 41 431 375 112 224 252 399 75 407 191 342 330 262 503 251 289 336 131 430 94 35 331 8 175 4 257 103 298 107 39 440 52 248 138 17 334 38 33 106 418 5 166 78 73 108 136 61 148 11 291 454 492 217 490 362 504 84 261 366 13 391 10 216 526 6 151 465 42 12 21 37 389 160 539 70 221 139 25 277 23 71 200 154 80 57 538 350 378 322 109 409 28 92 537 374 508 485 302 282 422 163 450 295 64 2 174 546 93 241 390 461 463 22 122 188 97 337 66 211 153 185 9 31 469 141 46 18 260 279 30 32 113 536 19 213 146 324 196 123 351 419 169 258 380 142 24 358 270 54 312 287 388 320 349 44 199 144 414 483 293 395 290 471 91 237 425 402 549 475 225 219 317 101 470 158 489 118 394 126 403 376 451 > 22 1 -0.68 11 0.08 12 0.09 13 0.28 14 0.28 15 -0.15 16 -0.15 17 0.63 18 -0.15 19 -0.15 2 1.49 24 0.36 3 -0.35 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.55 5 -0.43 6 -0.57 7 -0.9 8 0.27 > 9 > 4 1 6 acceptor 3 14 20 21 hydrophobe 3 8 9 10 hydrophobe 6 11 12 15 16 18 19 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0000806800000001 > 374994 > 20297 > 10366900 7 18199732670944903024 1100329 8 17761774370556932428 11796584 16 17168692137693348099 12553582 1 18340496667864684687 12596602 18 17677032617397330456 12633257 1 18191037892117510251 12788726 201 18189353362746179129 12824470 246 17676195871103728329 12892183 10 18265594556042066392 12930653 34 18269543967069471328 13140716 1 18053381286618651287 13583140 156 17987221254051291092 13965767 371 17560256751169569879 14081887 123 18339922614951122746 14178342 30 18263082115573605012 14223421 5 18199179599389706804 14787075 74 17825097358318791224 14863182 85 18408893957529222542 15422964 175 18409735049558970655 17349148 13 18040155110876838170 20344682 10 18340759425262934982 20626108 58 17531241807147819117 21069387 34 16515401863442348080 21421861 104 18262819452654273937 21756936 100 13542170762767828648 23557571 272 18410575054809421568 23558518 356 18051411760603655885 23559900 14 18265617567986208366 2748010 2 18129668487003385637 3004659 81 1782201754005 [...truncated...] > 431.99 8.69 4.16 1.61 1.45 0.23 -0.19 4.21 4.36 1.08 0.33 -1.79 -0.11 0.95 > 839032 > 2643 > 2 5 10 $$$$ 3292100 Mrv0541 06191410013D 52 54 0 0 0 0 999 V2000 -5.1877 2.6642 1.6756 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1741 2.6077 -1.7374 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9904 -0.7134 -1.5184 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9676 -0.6842 1.5359 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9183 -1.4877 -0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9433 -1.4371 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0117 -0.7468 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8356 0.1791 -0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8571 0.2288 0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9309 -1.6905 -2.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1655 0.0032 -2.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2365 0.1397 2.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9956 -1.5667 2.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9711 -2.8461 -0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9412 -2.8318 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 -3.5363 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6039 -0.3592 0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 1.5526 -0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5813 -0.3790 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8418 1.5644 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3946 0.4758 1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6483 2.3876 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3744 0.4349 -1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6347 2.3783 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4168 1.8493 0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4010 1.8134 -0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0204 0.3375 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6522 -1.1174 -2.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3779 -2.3246 -3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5257 -2.3363 -1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4751 0.7602 -2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5605 -0.7194 -3.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8280 0.4983 -3.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9393 0.6571 3.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5317 0.8766 2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6440 -0.5318 3.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7218 -0.9386 2.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4881 -2.1806 3.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5708 -2.2417 1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6884 -3.4469 -1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6593 -3.4170 1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0183 -4.6225 0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6003 -1.4251 0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2807 2.0222 -1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5648 -1.4483 -0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2678 2.0605 1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9879 0.0442 1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6618 3.4569 -0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9655 -0.0172 -1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 3.4519 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6504 2.1246 2.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6348 2.0512 -2.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 51 1 0 0 0 0 2 26 1 0 0 0 0 2 52 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 15 2 0 0 0 0 7 27 1 0 0 0 0 8 17 2 0 0 0 0 8 18 1 0 0 0 0 9 19 2 0 0 0 0 9 20 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 2 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 18 22 2 0 0 0 0 18 44 1 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 20 24 2 0 0 0 0 20 46 1 0 0 0 0 21 25 2 0 0 0 0 21 47 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 23 26 2 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 M END > 214 > 346.462 > C24H26O2 > 3292100 > 8 > 1 2 17 28 25 4 20 12 7 14 27 21 18 26 23 16 15 6 3 19 8 24 13 9 5 11 22 10 > 36 1 -0.53 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.08 27 0.15 3 0.29 4 0.29 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.14 50 0.15 51 0.45 52 0.45 6 -0.14 7 -0.15 8 -0.14 9 -0.14 > 4 > 7 1 1 donor 1 2 donor 3 3 10 11 hydrophobe 3 4 12 13 hydrophobe 6 5 6 7 14 15 16 rings 6 8 17 18 21 22 25 rings 6 9 19 20 23 24 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00323BC400000001 > 1100942 > 35522 > 10042902 136 8141818234917878240 10498660 4 17972295559470895742 11049842 53 18272641321606751186 12156800 1 17046330860081814057 12160290 23 17977074058317269591 12173636 292 18340477988619566374 12363563 72 9439402462319809675 12403259 327 15507125335311392631 12633257 1 17969214534932837523 12788726 201 18053928821919194935 128993 33 18338218427757382694 13224815 77 17386270060985801190 13583140 156 16734367327496740563 13828863 39 17968673703660349197 14251751 93 18131911585313237221 14251757 17 17131292184791173644 14289901 80 15574985135514514018 14429115 67 8286208253049284832 14713325 29 18048326823165981922 14790565 3 18410584980279129397 14840074 17 17895197739986431717 14910302 57 15912189005387414919 14950920 106 17241323564968535777 15119646 57 17755044199822365452 151778 21 18337953385362521842 15664445 248 15760433422674038175 17921350 177 16815446234168326172 18785283 64 18191308182487932162 20465049 17 18200043836597747926 20626108 58 1102580969924828 [...truncated...] > 523.33 9.75 3.49 2.29 0.09 0.83 0 -9.43 -0.06 0.16 0 -0.1 0.01 -3.14 > 1143334 > 2861 > 2 5 10 $$$$ 3317081 Mrv0541 06191410013D 36 39 0 0 1 0 999 V2000 -2.4998 -1.1408 2.5428 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2888 4.5920 -0.1098 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1203 -1.7282 -1.0239 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8823 -1.2158 0.3416 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 -0.1177 0.7625 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6837 -1.2325 -0.8427 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4242 -1.0184 0.1772 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8203 -1.8371 0.0525 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5788 -1.5887 0.9136 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3885 0.4692 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1501 -1.2213 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2141 1.2230 1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 1.1082 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9866 -0.8699 0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5851 -0.9839 -1.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1802 2.6157 1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4957 2.5008 -1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5679 -1.8805 -0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2338 -0.2926 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8323 -0.4065 -1.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3209 3.2546 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6567 -0.0610 -0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5951 -0.1684 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8292 -2.8007 0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5597 -2.6864 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5897 -1.2748 1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1041 0.7404 2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6736 0.5425 -2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9688 -1.2492 -2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0444 3.2027 2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6070 2.9987 -2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2401 -2.7960 -1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8882 -0.0174 1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1625 -0.2273 -2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6279 0.3882 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3560 0.5943 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 21 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 18 1 0 0 0 0 5 23 2 0 0 0 0 6 18 2 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 27 1 0 0 0 0 13 17 2 0 0 0 0 13 28 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 15 29 1 0 0 0 0 16 21 2 0 0 0 0 16 30 1 0 0 0 0 17 21 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 22 1 0 0 0 0 19 33 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > 215 > 329.756 > C17H13ClFN3O > 3317081 > 8 > 1 14 33 27 43 35 7 6 34 32 22 31 11 25 16 13 10 17 21 24 9 15 23 37 38 30 18 39 12 29 40 36 8 5 3 20 4 41 19 42 2 28 26 > 34 1 -0.18 10 -0.03 11 -0.03 12 -0.15 13 -0.15 14 0.18 15 -0.15 16 -0.15 17 -0.15 18 0.04 19 -0.15 2 -0.19 20 -0.15 21 0.19 22 -0.15 23 0.37 24 0.1 27 0.15 28 0.15 29 0.15 3 -0.3 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 0.31 5 -0.71 6 -0.57 7 0.09 8 0.08 9 0.35 > 46 > 6 1 3 acceptor 3 4 6 18 cation 3 5 6 23 cation 5 4 5 6 18 23 rings 6 10 12 13 16 17 21 rings 6 11 14 15 19 20 22 rings > 23 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 00329D5900000001 > 457408 > 33228 > 10165383 225 17323273731583531217 10366900 7 17531240695426925587 104564 63 18267582399338588269 11578080 2 13915187731410808204 12166972 35 17989199383128562099 12633257 1 18046946833283858099 12788726 201 18189046500206985504 13004483 165 18267015068386721402 13009979 54 17632302327925939859 13132413 78 18413672404755763217 13134695 92 18410568509268797397 133893 2 17611719581806825166 13911987 19 18261688038035979326 14170010 4 18341324583156593771 14251757 17 17312819390036965228 14347332 77 18125722288854578286 14955137 171 18269572644297614099 15238133 3 18191048741294297481 15849732 13 18060706074454065239 1601671 61 18413103940011423999 17349148 13 17418098762505448343 17357779 13 18341602690193285196 17980427 23 15554448526398258849 1813 80 18200609033003772734 18769570 83 18114733833305670245 18785283 64 17972046004701710473 18981168 100 17827072124088399191 20197701 30 9439401298526071364 20600515 1 18272384082750144806 21033648 29 17917700289147000195 2104 [...truncated...] > 447.11 7.56 3.36 1.64 1.13 4.91 0.42 -4.35 -1.25 1.73 0.01 -1.36 -0.21 0.39 > 977074 > 2455 > 2 5 10 $$$$ 3346 Mrv0541 06191410013D 31 31 0 0 0 0 999 V2000 -4.5140 0.2085 0.2200 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3077 0.2361 -2.2201 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 0.0049 -0.2929 P 0 0 1 0 0 0 0 0 0 0 0 0 1.3291 -0.8237 0.4666 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8232 -0.8030 0.1992 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6027 1.3518 0.6137 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8376 0.9819 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0154 -0.5737 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7482 -0.0659 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4674 0.7273 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9184 -1.6227 0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2885 -1.3683 0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2806 2.3943 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9869 -0.8252 -1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9593 -2.1828 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5376 2.3605 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2255 1.5548 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5644 -2.6380 0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9763 -2.2017 0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 3.0808 -0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8585 2.4829 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8842 2.7415 0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4004 -0.5550 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0451 -0.6640 -1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8392 -1.8845 -0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8918 -2.5431 0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9985 -2.3351 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1258 -2.7463 0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6642 3.0246 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1611 2.9427 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5049 1.9170 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 8 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 M END > 216 > 278.328 > C10H15O3PS2 > 3346 > 6 > 1 103 102 10 50 98 73 101 87 78 84 67 14 83 46 77 32 79 49 52 86 89 36 5 24 71 74 92 53 37 27 57 72 94 60 90 23 3 47 66 100 16 17 58 99 62 88 12 61 69 51 104 70 81 91 29 93 45 18 85 42 22 11 8 75 21 95 59 96 4 55 43 97 56 38 39 65 25 2 82 54 33 64 31 7 40 6 41 28 63 80 26 34 19 9 30 48 20 13 76 15 35 68 44 > 19 1 -0.33 10 -0.15 11 -0.15 12 -0.15 13 0.14 14 0.23 15 0.28 16 0.28 17 0.15 18 0.15 19 0.15 2 -0.68 3 1.49 4 -0.35 5 -0.55 6 -0.55 7 -0.14 8 0.08 9 0.1 > 5 > 2 1 14 hydrophobe 6 7 8 9 10 11 12 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00000D1200000001 > 374523 > 10148 > 10608611 8 18410292514807623440 11543360 7 17131553942084503285 12403259 226 18337667503871048492 12403260 363 18339918229842267360 13675066 3 17894916269109281715 14115302 16 18113344123648985743 15196674 1 18410573994290213473 15536298 74 18411138051991697824 16945 1 18334870441069001569 17802600 8 18335981982589008736 17804303 29 18263370192089207270 18186145 218 18272662211741642425 19786989 88 17489874868581329028 200 152 17917425419692690467 20645477 70 18272373083275713134 21524375 3 18116721716221957251 23402539 116 18340761551403693231 23557571 272 18125453152537543734 23559900 14 18409167753225070904 2748010 2 18048884292872417955 3286 77 18410291372325035420 351380 180 18412822469260991850 4990 188 17917714587103326479 5104073 3 18410015446509232537 58051976 100 18342460348018422302 58051976 378 18268995448080142100 69090 78 18342735230304417483 7364860 26 18411703192911151082 9709674 26 18341056224340774270 9981440 41 17392496780603578776 > 323.21 8.87 2.24 1.17 2.46 0.66 0.85 -0.99 1.47 -1.39 -0.32 -0.4 -0.01 -0.03 > 609114 > 2043 > 2 5 10 $$$$ 3347 Mrv0541 06191410013D 52 54 0 0 1 0 999 V2000 -0.5673 -4.9509 -0.6058 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2437 1.5163 -0.1448 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0311 2.0496 -1.5018 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2783 0.3122 1.4947 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 1.8488 -3.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2661 0.3454 0.2260 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3874 0.7859 1.7132 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5818 -0.9952 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0848 2.1466 1.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1719 -0.2474 2.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5318 1.4086 -0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5579 -1.3649 0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0042 -1.8060 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4338 2.4715 -0.8372 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9307 -2.5956 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3769 -3.0368 -1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 2.5318 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3401 -3.4316 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4727 1.3794 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6074 3.7387 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7304 1.4354 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3467 2.1227 -2.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8652 3.7948 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4267 2.6431 1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2084 -0.8567 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5107 -0.8194 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 -2.0308 1.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4391 -1.9966 -1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7655 -3.2080 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0666 -3.1907 -0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2848 0.2829 -0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3986 0.9099 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5055 2.9429 1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0805 2.1285 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2015 2.4208 2.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1712 -0.4071 2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2959 0.0972 3.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6676 -1.2159 2.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1975 -0.7380 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8089 -1.5059 -1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9157 3.4515 -0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1334 -2.8943 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7062 -3.6778 -2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9232 0.4436 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1799 4.6408 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4078 4.7349 0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4071 2.6928 1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8256 0.0925 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6006 -2.0455 2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6780 -1.9844 -2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -4.1377 1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0111 -4.1074 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 11 2 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 22 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 13 16 2 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 14 41 1 0 0 0 0 15 18 2 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 23 2 0 0 0 0 20 45 1 0 0 0 0 21 24 2 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 217 > 419.9 > C25H22ClNO3 > 3347 > 12 > 1 263 202 281 286 9 36 108 4 351 209 106 59 90 256 252 48 84 85 7 344 239 14 41 321 255 243 208 352 139 290 342 207 204 132 326 181 91 265 295 242 104 234 94 52 119 60 217 182 368 341 274 32 46 164 369 118 72 34 251 227 194 146 354 347 225 37 78 372 29 284 133 53 140 283 102 357 236 249 110 177 282 87 348 229 183 313 136 79 143 325 188 8 18 228 167 304 26 98 124 68 142 6 44 153 122 47 264 50 116 43 327 267 95 151 74 197 148 61 82 21 20 170 97 130 107 324 246 144 278 111 221 296 199 329 214 184 5 40 373 231 12 276 210 266 302 92 55 261 338 127 318 15 345 226 58 206 38 75 316 99 336 105 161 330 51 294 158 240 172 308 334 11 141 293 88 270 203 312 73 309 371 137 49 126 24 123 31 279 187 247 322 185 135 319 317 305 125 320 155 120 168 42 77 189 315 103 117 169 212 349 19 27 339 360 114 33 152 131 83 154 89 244 361 287 335 96 367 268 160 62 364 238 356 71 35 113 366 150 149 297 285 100 350 86 16 198 128 200 288 138 93 162 375 301 28 273 233 165 250 156 219 3 292 157 56 306 [...truncated...] > 40 1 -0.18 11 0.66 12 -0.15 13 -0.15 14 0.62 15 -0.15 16 -0.15 17 -0.14 18 0.18 19 -0.15 2 -0.43 20 -0.15 21 0.08 22 0.36 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 39 0.15 4 -0.17 40 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 6 0.2 8 -0.14 > 8 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 7 9 10 hydrophobe 6 17 19 20 21 23 24 rings 6 25 26 27 28 29 30 rings 6 8 12 13 15 16 18 rings > 30 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 00000D1300000001 > 871305 > 35522 > 10616163 171 17978220887725319744 11513181 2 17838907284799083894 12156800 1 13127352684654024074 12553582 1 18267867177493153424 12633257 1 18341889650159757034 12712778 12 17324056171783401754 12788726 201 17834126251664775678 13122387 1 18267015047117820902 1361 2 18050821378968168509 14114211 80 18055099616892283662 14363568 33 18265918907176386322 14955137 171 18051440412494017843 17974551 9 17561076977847722944 19319366 153 17895205346505842874 19930381 70 17835220265280160839 20764821 26 18194667195143047022 21796203 349 18120683278355526114 25265897 201 17700729304177432342 3298306 158 17540796314407174501 3493558 16 17194617256388170585 35225 105 17903073335438536606 392239 28 13369662340050914073 463206 1 16755214458801735095 5283178 26 18268721501864090367 57527585 103 17099747406638799523 6287921 2 18123482832285712794 7097593 13 18342744043572476177 > 596.67 7.43 6.17 2.09 0.64 3.35 -0.72 -0.62 3.16 -2.31 -1.2 1.2 -1.02 -0.38 > 1275924 > 3294 > 2 5 10 $$$$ 33473 Mrv0541 06191410013D 25 26 0 0 0 0 999 V2000 0.8943 -2.7185 -0.8136 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8945 2.7194 -0.8101 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9182 -0.0012 1.5131 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1694 0.0010 -1.4271 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8731 -0.0019 1.5396 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0294 0.0004 -0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3204 0.0008 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5546 0.0014 -1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2660 -0.0002 0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6162 -1.2078 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6163 1.2082 -0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6801 -0.0005 0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7345 0.0007 -0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4458 -0.0009 1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8237 -1.2083 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8238 1.2077 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4275 -0.0005 0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6029 0.0023 -2.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3459 -0.0007 1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6900 0.0010 -1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3913 -0.0019 2.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 -2.1499 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2960 2.1490 0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7683 -0.0007 1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8344 -0.0019 2.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 14 2 0 0 0 0 9 19 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 17 2 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 M END > 218 > 288.557 > C12H8Cl3NO > 33473 > 6 > 1 2 > 25 1 -0.18 10 0.18 11 0.18 12 0.1 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.18 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 23 0.15 24 0.4 25 0.4 3 -0.18 4 -0.17 5 -0.9 6 0.08 7 0.08 8 -0.15 9 -0.15 > 2 > 5 1 4 acceptor 1 5 cation 1 5 donor 6 6 10 11 15 16 17 rings 6 7 8 9 12 13 14 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000082C100000001 > 634436 > 25371 > 10219947 1 18410287012991128716 10465860 250 17458896072708018264 10498660 4 15195290802701505843 11471102 22 18335134280830847572 11578080 2 17054660570974237985 11640471 11 17561371677281659113 11796584 16 16081634574855898410 12236239 1 17632568362115127615 12251169 10 18335139816706224850 124424 183 17603853499185210508 12633257 1 18114189661001768331 13134695 92 18114169865645687668 13288520 33 15574705860072495794 13764800 53 15698009543629297207 13965767 371 16913164372461647265 14178342 30 18343025514449144683 14252887 29 18336543829147441106 15209294 21 17561071528003390984 15309172 13 18411410726775662750 15653759 3 17167859772604049933 15775835 57 17203891859546785898 16752209 62 14274006784636801321 16945 1 18410859858248519820 17804303 29 16660361485017106449 1813 80 18057061111893319598 18186145 218 18202849846148689903 19049666 15 17751632161500032781 20279233 1 17894628137012461295 204376 136 18342452690439509550 21637258 2 15213286535472984538 2218231 [...truncated...] > 344.61 7.98 1.93 1.48 1.96 0 -0.26 0 -4.62 -1.51 0.83 0.66 0 0 > 719231 > 1989 > 2 5 10 $$$$ 3352 Mrv0541 06191410013D 30 31 0 0 1 0 999 V2000 -0.7085 -1.0266 -2.3309 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2878 1.6942 2.3796 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0127 -0.1727 0.9346 S 0 0 1 0 0 0 0 0 0 0 0 0 -5.7414 -1.0947 -1.1876 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8026 -1.0829 0.9804 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0570 0.7743 -0.1217 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0299 -1.6380 -1.2663 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1393 -2.6093 0.4645 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3085 -2.3707 0.3375 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0665 0.7302 0.3205 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 0.5417 0.0593 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7671 1.6482 -0.5173 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8883 -1.4081 1.2631 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6290 3.4128 -1.1858 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1116 0.3149 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2096 -0.2549 0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4126 0.3722 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0791 1.5384 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6717 -0.3996 -1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9276 0.8018 1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8631 -0.1400 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0474 -0.6270 -1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3034 0.5746 1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3340 -0.3831 -0.0950 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1249 -1.7633 0.0810 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9303 2.5676 -0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4815 -1.1843 -1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9461 0.9513 1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5931 -1.9957 1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0651 -1.7478 1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 10 2 0 0 0 0 3 17 1 0 0 0 0 3 25 1 0 0 0 0 4 24 1 0 0 0 0 5 24 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 25 1 0 0 0 0 9 25 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 18 2 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 26 3 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 26 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 M END > 219 > 437.148 > C12H4Cl2F6N4OS > 3352 > 8 > 1 2 4 3 5 > 30 1 -0.18 10 -0.5 11 0.59 12 -0.71 13 -0.88 14 -0.56 15 -0.02 16 -0.07 17 0.01 18 0.31 19 0.18 2 -0.18 20 0.18 21 -0.14 22 -0.15 23 -0.15 24 1.16 25 1.21 26 0.54 27 0.15 28 0.15 29 0.4 3 0.3 30 0.4 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 -0.34 9 -0.34 > 4 > 7 1 10 acceptor 1 12 acceptor 1 13 cation 1 13 donor 1 14 acceptor 5 11 12 16 17 18 rings 6 15 19 20 21 22 23 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 00000D1800000001 > 636676 > 35522 > 10366900 7 16877945996900194496 12107183 9 17909836431397371161 12236239 1 18272367581417091769 12788726 201 17632311080868829553 13009979 54 18059022674643621152 13533116 47 18341612641690603936 13782708 43 17385723612597671827 14341114 176 18413110550198402499 15848702 151 18335419045404340750 17349148 13 17775284954505439397 17818456 19 17772482191887145872 17844677 252 18334016073358436981 1813 80 18339368440343900414 18222031 100 18336264544630256530 19784866 240 18410577240747392939 200 152 18410853265980285041 20554085 129 18055630866594524560 20600515 1 16200145538919676361 20645477 70 18113898290584145328 21033650 10 16010722586082499558 21267235 1 18271528598564328306 23402539 116 16486964112203282661 23557571 272 15339130034496399648 23559900 14 18261391182527660841 25147074 1 18200892694024359264 266924 1 18271818920630460584 29717793 49 18411695487644915597 3004659 81 18201722846719585446 312423 11 18271822202043243657 34797466 226 15502672467890983214 36 [...truncated...] > 473.22 11.95 2.46 1.62 8.07 0.56 0.1 -3.6 -0.13 -3.83 0.44 0.25 0.24 -1.94 > 993838 > 2723 > 2 5 10 $$$$ 3391107 Mrv0541 06191410013D 28 30 0 0 0 0 999 V2000 -0.7719 -2.4659 1.0835 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5179 -1.2942 -0.9974 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5808 -0.3764 -1.4122 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7902 -0.1583 1.2617 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0742 2.3718 -0.3369 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4522 0.1402 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1970 0.6163 0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3731 1.0653 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7979 -1.2166 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6200 0.5919 -0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1139 1.9619 0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0519 -1.6626 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9971 -0.2132 0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9639 -0.7570 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 2.7907 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9964 -0.3788 -0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 -0.1011 1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2135 -0.4343 -1.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3927 -0.1566 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4116 -0.3231 -0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3425 1.2938 -1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 2.3754 0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3254 -2.7118 0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 3.8528 -0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0789 -0.4868 -1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1624 0.0288 2.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2289 -0.5682 -2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3256 -0.0699 1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 14 1 0 0 0 0 3 20 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 5 8 2 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 9 12 2 0 0 0 0 10 14 2 0 0 0 0 10 21 1 0 0 0 0 11 15 2 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 18 20 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 M END > 220 > 308.135 > C15H8Cl2FNO > 3391107 > 6 > 1 4 3 5 2 > 27 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 0.08 14 0.18 15 0.16 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 0.19 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.19 4 -0.17 5 -0.62 7 0.08 8 0.31 9 0.18 > 2 > 5 1 4 acceptor 1 5 acceptor 6 13 16 17 18 19 20 rings 6 5 6 7 8 11 15 rings 6 6 8 9 10 12 14 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0033BE8300000001 > 691418 > 25403 > 10366900 7 18272658943762140422 10498660 4 18335977575863048181 11640471 11 17240778254635241222 11680986 33 18048591818495115817 12236239 1 17458059352669549650 12363563 72 18271531982523284413 12553582 1 18408324414742550963 12788726 201 18335701611382054609 13544653 18 17561084734595296395 14115302 16 17894627101651055827 14386348 63 17989488528194345966 14420673 8 10231221212236967164 14790565 3 17765152766268209001 15475509 8 18272099253910384501 15848700 24 18271800263603139167 15961568 22 18263920102950192788 16752209 62 18261667104064139339 16945 1 18336262353980833017 17357779 13 18201427099867327981 17870717 6 18342749489511392646 1813 80 18272090530430957613 187816 3 18333731329742776395 19141452 34 17632010957624245415 192875 21 17240480299821861524 19784866 240 17418097667578762903 19862831 5 17822013120543639242 200 152 17894349977576189378 20374829 77 18342451560878863639 20645476 183 17458345264479735867 20871999 31 18409451375300457037 20905425 154 18 [...truncated...] > 397.21 9.65 2.24 1.25 3.31 1.05 -0.13 -3.74 -4.32 -2.03 0.36 1.03 -0.31 0.21 > 868291 > 2181 > 2 5 10 $$$$ 34192 Mrv0541 06191410013D 32 32 0 0 0 0 999 V2000 -6.1279 0.6992 0.4807 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7412 0.2744 0.1404 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2799 -1.5557 -0.9091 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4434 0.2085 0.0623 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7852 -0.2839 -0.2541 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4058 1.4751 0.7835 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2794 -0.4872 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3219 -1.1685 0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 2.6520 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4366 -0.9335 -0.5045 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8623 -0.5235 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5283 0.2445 -1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4955 -0.9188 0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8508 0.6242 -0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8181 -0.5393 1.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4957 0.2324 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7275 -0.8736 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4559 0.5607 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5689 1.5201 1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3065 1.5511 1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4033 -0.6165 1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6636 -2.0264 1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3150 -1.5468 0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2374 2.6660 -0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4730 2.6199 -0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3384 3.5934 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2489 -1.9093 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2734 -1.0637 -1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0356 0.5560 -2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9771 -1.5191 1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3663 1.2254 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3080 -0.8520 2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 15 2 0 0 0 0 13 30 1 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 32 1 0 0 0 0 M END > 221 > 257.78 > C12H16ClNOS > 34192 > 8 > 1 4 6 3 5 27 23 28 24 12 7 11 10 2 9 26 8 25 29 16 20 14 13 19 22 15 21 17 18 > 18 1 -0.18 10 0.37 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.18 2 -0.37 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 4 -0.66 5 0.3 6 0.3 7 0.77 > 6 > 1 6 11 12 13 14 15 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000859000000001 > 280409 > 5074 > 10366900 7 8502366754612827878 11405975 8 18335419101465886210 12236239 1 16702018656404948703 12616971 3 18060132158810730037 13533116 47 17604139329607049507 13675066 3 17967813872671574022 14251718 22 12031781470238984323 14341114 176 17967816046215254180 15342168 16 18271530900413377381 17834072 33 18060136587407334751 18186145 218 18341896328997425974 18222031 100 15285636642142473935 19433438 15 17775279491022325733 19433438 28 17967247594155597093 20279233 1 18335708225753269359 20645477 56 18186801370736051639 20645477 70 18129665188268353982 212847 35 18131070458939367000 2297311 6 16878229666652815615 23402539 116 14692280734363993957 23503953 91 18131062766768880202 23532345 1 18343305872375331039 23557571 272 17095521747461611183 23559900 14 17530688710055200518 26918003 58 18411420604820629075 2838139 119 18200586996355550565 300161 21 16343697699558625831 351380 180 18410853256825782784 351380 3 13551191086793630489 42 15 17385723578047989698 474 4 17989 [...truncated...] > 324.14 13.27 1.63 1.08 2.08 0.94 0.01 1.41 -2.63 -2.21 -0.06 0.5 -0.09 0.4 > 627246 > 1993 > 2 5 10 $$$$ 34277 Mrv0541 06191410013D 72 72 0 0 1 0 999 V2000 -2.6520 1.2937 -0.6094 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 -1.9478 0.2437 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4235 0.6538 -1.9329 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4411 -0.9803 -1.6377 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2362 3.2983 1.3156 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2793 -0.8526 -0.0890 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2660 3.1306 -0.2308 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7365 -1.0496 -0.1336 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0909 2.3394 -0.8596 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2202 -2.4919 0.1016 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2024 3.1769 -0.9109 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7719 -2.5038 0.6298 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6448 3.4752 1.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4118 4.5600 1.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5532 2.0918 1.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7301 0.3485 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0074 -2.1191 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6870 -0.5956 1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4471 1.8959 -2.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2751 -3.2991 -1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3988 2.4056 -1.4592 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7673 -1.9092 -0.3522 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6975 0.4968 -0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5671 -1.4510 -0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8565 -0.6213 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8334 -1.5453 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0578 -0.7371 0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0118 -2.5850 1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2360 -1.7770 1.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2131 -2.7008 1.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3812 4.1017 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1838 2.5745 -0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2786 -0.3737 0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 -0.6979 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 1.4138 -0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8200 -2.9908 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0472 4.0857 -1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4869 3.4790 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7188 -1.9539 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4702 -3.5305 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6156 3.6254 2.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2637 2.5922 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1480 4.3406 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6654 4.4260 1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5799 4.8597 2.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7082 5.4108 1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5133 2.0168 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6198 2.1725 3.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 1.1529 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2318 1.2675 -0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4863 0.1977 -1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8116 0.5079 -0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8190 -3.0000 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0931 -1.9599 -0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7844 -2.3289 -1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3894 -1.4265 2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7724 -0.4750 1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2196 0.3164 1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5394 2.7557 -2.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2908 1.2078 -2.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 1.3637 -2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0071 -2.6999 -2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -4.1497 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2526 -3.7472 -1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2415 2.0764 -2.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2754 3.0650 -1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 -2.4842 -1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0169 -0.8677 -0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8621 -0.0228 0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2410 -3.3300 1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1715 -1.8674 2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3536 -3.5122 2.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 23 2 0 0 0 0 4 24 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 10 36 1 0 0 0 0 11 21 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 22 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 65 1 0 0 0 0 21 66 1 0 0 0 0 22 67 1 0 0 0 0 22 68 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 69 1 0 0 0 0 28 30 1 0 0 0 0 28 70 1 0 0 0 0 29 30 2 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 M END > 222 > 418.6093 > C26H42O4 > 34277 > 16 > 9 48 58 10 44 19 55 40 50 61 14 20 41 47 36 1 5 32 8 24 18 12 42 56 51 11 38 57 4 52 16 60 35 30 46 37 2 59 25 23 26 33 29 54 17 15 27 34 43 13 28 49 21 31 45 7 39 53 22 6 3 > 18 1 -0.43 2 -0.43 21 0.28 22 0.28 23 0.63 24 0.63 25 0.09 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 4 -0.57 69 0.15 70 0.15 71 0.15 72 0.15 > 14 > 9 1 19 hydrophobe 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 4 5 13 14 15 hydrophobe 4 5 7 9 11 hydrophobe 4 6 16 17 18 hydrophobe 4 6 8 10 12 hydrophobe 6 25 26 27 28 29 30 rings > 30 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 000085E500000009 > 959325 > 46005 > 10290309 65 18190463753474089179 10675989 125 16751263303696055924 12156800 1 17199148497734110112 12633257 1 17417256562057152605 12788726 201 18123740964109908114 13402501 40 18408878534068930118 14004853 49 17189289022254808769 14363568 33 18267589185524274208 14932702 115 18334863771011736924 14955137 171 18270976720630505206 150020 26 18120662584591124657 15064986 96 18193262212577013481 17980427 23 17845389773438734051 19311894 1 15460994015446670271 19315092 285 17630324375490947475 20764821 26 17982981675007123956 23558518 356 17189250496481844567 23559900 14 18041278885207632911 469060 322 17896334544804344480 > 593.91 11.88 5.61 1.98 6.64 4.65 0.1 -9.98 1.29 1.89 1.83 -0.7 1.24 3.37 > 1187204 > 3526 > 2 5 10 $$$$ 34454 Mrv0541 06191410013D 30 32 0 0 0 0 999 V2000 0.5440 -0.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 0.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8941 -0.6966 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5243 0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7492 1.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6401 1.6691 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7018 0.4002 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2803 -1.9787 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7467 -1.8291 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9259 0.6788 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3885 -0.8099 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3571 3.1083 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6776 -1.9999 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5362 1.6459 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1392 -1.7120 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7289 -0.4576 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1991 2.6018 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7769 -2.9421 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3411 -2.8376 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4360 1.6388 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4746 -0.8447 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9687 3.2591 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5978 3.8985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9684 3.2591 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2046 -2.9497 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6090 1.4217 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3385 2.2439 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 2.2427 0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7579 -2.6047 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8104 -0.3619 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 8 2 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 10 2 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 223 > 206.2824 > C16H14 > 34454 > 4 > 1 > 20 10 -0.15 11 -0.15 12 0.14 13 -0.15 14 0.14 15 -0.15 16 -0.15 17 0.15 18 0.15 19 0.15 20 0.15 21 0.15 25 0.15 29 0.15 30 0.15 5 -0.14 6 -0.15 7 -0.14 8 -0.15 9 -0.15 > 0 > 3 6 1 2 3 4 5 6 rings 6 1 2 7 8 11 13 rings 6 3 4 9 10 15 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000869600000001 > 592412 > 15272 > 10608611 8 18410852123075930740 10616163 171 18412267224600413886 10618630 7 18409167718427554047 10967382 1 18266458891570163526 11132069 177 18411412942720116808 11471102 20 18410287042924160871 11578080 2 17097192958328995078 11806522 49 18194960970821664839 12032990 46 18410017653975027411 12382932 28 18411983580707293387 12553582 1 18411139177294163247 13132413 78 18268995460843413117 13140716 1 18410014321001369283 13221675 6 18411700971727445054 13583140 156 14117513186875371303 14144814 61 18411419518320555507 14223421 5 18411981325944382372 14576447 43 17984689276315041599 14790565 3 17905060492168460421 15196674 1 18410855481750899207 15375462 6 18411419522741902502 15442244 35 18193837037946455786 15536298 74 18343022203102822750 16945 1 18338798892745686150 193761 8 18266459810814666052 19591789 44 16462221019799962245 20510252 161 18271242712081068737 20645477 70 18342172258939613071 20711985 365 18266176136814602421 21029758 11 18340761637545729525 21267 [...truncated...] > 329.27 5.83 2.83 0.62 0.4 1.05 0 -1.11 0 -0.2 0 0 0 0 > 7386 > 1631 > 2 5 10 $$$$ 34466 Mrv0541 06191410013D 16 16 0 0 0 0 999 V2000 -0.6018 2.7119 -0.2824 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6038 -2.7113 -0.2825 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5194 -2.7197 0.1054 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5216 2.7185 0.1027 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0806 -0.0007 0.2977 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3736 -0.0012 -2.1084 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4719 0.0001 0.3338 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2430 0.0022 2.2389 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4181 0.0004 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2748 1.2081 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2736 -1.2079 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6578 -1.2084 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6590 1.2075 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3506 -0.0008 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8720 0.0005 -0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7532 0.0006 0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 M END > 224 > 379.71 > C8Cl8 > 34466 > 6 > 1 > 16 1 -0.18 10 0.18 11 0.18 12 0.18 13 0.18 14 0.18 15 0.11 16 0.28 2 -0.18 3 -0.18 4 -0.18 5 -0.18 6 -0.14 7 -0.14 8 -0.14 9 0.03 > 1 > 1 6 9 10 11 12 13 14 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000086A200000001 > 439086 > 5074 > 10967382 1 18410853270079904318 11471102 20 18410008831895670380 11471102 22 18335434451589181921 12236239 1 17703788124562069327 12423570 1 10725085477912305685 12491281 212 16772974608226465761 12553582 1 18411973638258988190 13140716 1 18266170824388314082 13172582 1 18411418448910401104 13380535 21 18120941865266912092 13538477 17 17060329717620169735 13583140 156 16734641239415850712 14178342 30 17981313800975667888 14790565 3 18338531806290212748 14817 1 8877798646343982275 15209294 21 17703788081454219264 15219456 202 18114739326837646543 15309172 13 18410864273543705523 15775835 57 17917992767534172577 16945 1 18410567388551137542 18219364 16 18263073478130778028 19049666 15 17750225911829300001 193761 8 17834673790858138548 20645477 70 18334853922556345727 21041028 32 18125161532937672856 21061003 4 18191320281505276299 21501502 16 18122621927544882662 22112679 90 17346308345455761781 23184049 59 18410858775953781617 2334 1 17977659046258511222 23402539 116 1 [...truncated...] > 344.23 5.94 2.91 1.32 1.17 0 0.13 0 0.97 -2.2 -0.21 1.51 0 0 > 652093 > 2073 > 2 5 10 $$$$ 34469 Mrv0541 06191410013D 41 41 0 0 0 0 999 V2000 4.2831 1.4690 -0.2987 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3765 -0.3267 0.9139 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3137 -0.4841 -1.2540 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2024 -3.3939 0.1240 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.7179 -2.3307 0.0830 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1303 3.6153 -0.3756 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.7760 2.5322 -0.2638 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9103 0.0800 -0.0851 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4668 -2.3384 0.0605 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5232 2.5498 -0.2872 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3571 -2.2771 0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5086 0.0995 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6405 0.1564 1.1573 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6648 -0.0058 -1.3371 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6857 0.3166 2.3357 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1023 -0.4413 -1.0725 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2244 -1.0939 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 1.3157 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6188 -1.0714 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2952 0.1447 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5769 1.3381 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4097 0.4474 3.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9434 -0.5025 -2.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7883 0.2011 -0.1985 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3223 1.0153 1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2429 -0.7415 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1917 -0.7268 -2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6634 0.9554 -1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0141 -0.5450 2.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0659 1.2132 2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1299 -1.4309 -0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6139 0.2579 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1203 2.2765 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0658 1.3237 3.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0189 -0.4392 3.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6886 0.5582 4.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9925 0.4778 -2.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5219 -1.2179 -3.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9648 -0.8179 -2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3679 -2.2471 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9132 -3.1794 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 9 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 22 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 23 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 M CHG 4 4 -1 6 -1 9 1 10 1 M END > 225 > 350.2937 > C13H17F3N4O4 > 34469 > 8 > 1 2 > 23 1 -0.34 10 0.91 11 -0.9 12 0.1 13 0.37 14 0.37 17 0.13 18 0.13 19 0.1 2 -0.34 20 -0.14 21 -0.15 24 1.16 3 -0.34 33 0.15 4 -0.52 40 0.4 41 0.4 5 -0.52 6 -0.52 7 -0.52 8 -0.84 9 0.91 > 8 > 12 1 11 cation 1 11 donor 1 22 hydrophobe 1 23 hydrophobe 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 8 cation 6 12 17 18 19 20 21 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000086A500000001 > 1151072 > 61058 > 10498660 4 18335706108787664100 10693767 8 18129641063732653447 10967382 1 18409445903738845454 11680986 33 17981035633034227445 12236239 1 17846502539219313095 12553582 1 18337403702974651468 12592029 89 18259977167646195451 12596599 1 17559402352887442583 13140716 1 18265057019061969160 13583140 156 16950566622970844600 13911987 19 18261116308847054182 13965767 371 16765404269233378233 14787075 74 17273115011450681609 14790565 3 18337691761868052644 15309172 13 18338251391879455570 16752209 62 18335415721542934348 16945 1 18409174303034340532 17492 54 18335972147303857399 18219364 16 18261683665611110755 19010151 120 18271802436624807325 200 152 17846212302208865855 20510252 161 18342457002713541832 229495 10 17910689665505724889 2334 1 17905049501620449756 23352939 185 18201148923678928909 23402539 116 18342164566436498901 23419403 2 17532955989311179625 23493267 7 17022621957428778408 23557571 272 14907911470283089281 23558518 356 17682115474304286656 23559900 14 [...truncated...] > 428.69 7.12 2.85 2.04 2.25 0.21 2.18 -0.81 -3.09 0.37 -0.29 -3.23 0.43 -0.82 > 897564 > 2436 > 2 5 10 $$$$ 34526 Mrv0541 06191410013D 39 39 0 0 0 0 999 V2000 2.4950 1.1468 2.0262 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6887 0.2464 0.3070 P 0 0 1 0 0 0 0 0 0 0 0 0 1.7947 -1.0852 0.0699 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2926 1.1260 -1.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1773 -0.2666 -0.1032 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3186 1.1167 0.0704 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2912 -1.2098 -0.2333 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2429 0.0226 0.0721 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7634 1.0997 -0.0330 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6398 2.3761 0.2976 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5812 -0.0826 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3825 0.8864 1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2632 3.0127 -1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5554 -2.3367 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4309 -1.1420 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 -2.3638 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3026 -3.6093 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 2.4065 -1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7702 -1.3438 0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1188 2.0586 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1217 0.3426 -0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3017 3.0640 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7563 2.2636 0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0861 -0.0768 1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0786 1.6703 2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4746 0.9020 1.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5748 2.3785 -1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1465 3.1875 -1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 3.9760 -0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3901 -3.2816 -0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1174 -4.3058 0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3812 -3.4279 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9928 -4.0763 -1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7390 2.6941 -2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9388 2.3845 -0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3639 3.1391 -0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8793 -1.0887 1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7597 -1.5349 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1600 -2.2443 0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 15 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 15 2 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 M END > 226 > 305.334 > C11H20N3O3PS > 34526 > 8 > 1 58 94 92 51 72 5 35 11 102 44 46 97 25 31 62 64 88 10 48 2 105 111 91 22 55 27 100 50 45 59 17 76 24 9 80 39 6 96 112 37 8 15 82 77 101 38 70 93 108 107 7 74 60 3 95 87 56 86 71 99 52 32 73 14 75 109 68 106 18 63 23 84 69 41 67 81 98 54 43 89 40 78 83 29 90 21 34 61 26 104 42 16 4 36 79 110 33 28 19 12 66 13 30 47 65 53 49 103 57 85 20 > 18 1 -0.68 10 0.37 11 0.72 14 0.17 15 0.39 16 -0.15 17 0.14 18 0.28 19 0.28 2 1.49 3 -0.35 30 0.15 4 -0.55 5 -0.55 6 -0.84 7 -0.62 8 -0.62 9 0.37 > 7 > 2 4 6 7 8 11 cation 6 7 8 11 14 15 16 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000086DE00000001 > 396106 > 10148 > 12553582 1 17691404539204046351 13140716 1 18410577326641373419 14115302 16 18343308054635526872 14648413 74 17329147967065219097 15042514 8 18410014347019378419 15295992 7 17917987291371846826 15442244 35 18335135397933892134 19591789 44 17977668602302886214 20261772 1 18335708229873942544 20645477 56 18342173328544478186 21033648 29 18125980707961372248 21501502 16 18337956821663516782 21524375 3 18270679766633649831 2334 1 18194401319117926415 23402539 116 18342447128509453311 23419403 2 16821588565645154004 23557571 272 18058451087505419608 23558518 356 18264202685452998354 23559900 14 18131631176242750994 23598291 2 18186799227468288718 23598294 1 18192160497129808411 2748010 2 18198613535405823247 312423 11 18115873069328806886 350125 39 18195530294332324193 352729 6 18413111653894299287 44154327 71 18336276694829369341 5104073 3 18340480153926675474 53777708 50 18264491865769427174 7164475 11 18266171927868329262 7364860 26 17693938497273504671 81228 2 18122891 [...truncated...] > 366.16 7.44 3.7 1.21 3.53 1.17 -0.41 -0.71 -1.71 -2.24 1.18 0.54 -0.78 -0.88 > 700672 > 2285 > 2 5 10 $$$$ 3496 Mrv0541 06191410013D 18 17 0 0 0 0 999 V2000 -2.2620 -0.0863 0.0780 P 0 0 1 0 0 0 0 0 0 0 0 0 -2.2397 -0.8192 -1.3638 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5361 0.9054 -0.0176 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2885 -1.0218 1.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9273 0.5614 0.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6652 -1.3218 -0.0635 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2842 0.0793 0.0058 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.8436 0.9970 0.0578 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5454 0.8070 0.0313 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7477 -0.1009 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8302 1.6034 0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8728 1.6556 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2316 -0.4720 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6158 1.3956 0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6118 1.4776 -0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9087 -1.5105 -1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4386 0.5244 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6932 -0.0510 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 M END > 227 > 169.0731 > C3H8NO5P > 3496 > 6 > 1 7 2 3 4 6 5 > 14 1 1.24 10 0.66 13 0.36 16 0.5 17 0.5 18 0.5 2 -0.77 3 -0.77 4 -0.7 5 -0.65 6 -0.57 7 -0.9 8 0.27 9 0.33 > 4 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 3 5 6 10 anion 4 1 2 3 4 anion > 10 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00000DA800000001 > -208577 > 45767 > 11062470 55 18413388726349962472 12932764 1 17988924491745983040 14325111 11 18410293605591939008 14577589 140 18342740710835349887 15775835 57 18060418014675233414 20201158 50 18334013891208959162 20279233 1 18333734615229058802 20645477 70 18271242703739157974 3248919 1 18186516626825037380 > 175.32 6.34 1.14 0.85 2.31 0.11 0.04 0.04 0.01 -0.06 -0.03 -0.66 0.26 0.06 > 313889 > 1133 > 2 5 10 $$$$ 3589 Mrv0541 06191410013D 22 24 0 0 1 0 999 V2000 0.0545 -2.7730 0.8537 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0779 1.6621 -1.6566 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9369 -1.2178 0.0635 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2381 -1.6772 -2.2148 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8275 -0.8696 -0.4643 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1342 -0.3095 3.0558 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4457 2.4436 1.4990 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0985 -0.5941 -0.5274 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4913 0.6813 -1.2212 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1145 -1.1109 0.3262 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9828 0.6931 -0.6921 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3190 -0.8333 -0.6347 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3592 -0.1266 0.2216 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4313 -0.0894 1.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9509 0.9848 0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3999 1.7869 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4003 1.3496 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3521 -1.3394 -1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 0.5758 -2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3440 -0.3666 1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2607 2.8206 -1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1580 1.9989 0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 M END > 228 > 373.318 > C10H5Cl7 > 3589 > 4 > 1 8 9 4 7 10 3 2 5 6 11 14 13 12 > 16 1 -0.29 10 0.43 11 0.43 12 0.58 13 0.43 16 -0.29 17 -0.29 2 -0.29 21 0.15 22 0.15 3 -0.29 4 -0.29 5 -0.29 6 -0.14 7 -0.14 9 0.14 > 4 > 2 5 8 9 13 16 17 rings 7 8 9 10 11 12 14 15 rings > 17 > 0 > 5 > 0 > 0 > 0 > 1 > 1 > 00000E0500000001 > 738032 > 10323 > 10702982 57 17914903023727368736 10863032 1 18270402814172833037 10948715 1 17556870113368911088 11578080 2 17629454627111781217 12423570 1 10581848601968960839 12491281 212 18196656185638734600 13024252 1 16950573159583800766 141345 1 11351525244010017769 144361 1 17977078207323300845 14713566 1 18129363939324853220 14817 1 11445713945520296433 16945 1 18046061558186400388 22344851 262 18196946482425309408 22344851 341 18263062393020452197 23419403 2 16268230682939502711 2748010 2 18114170947876868724 369184 2 17775568679981702868 5084963 1 18409453595888174492 528886 8 18115849841797108022 54276843 12 18343016692385572959 > 362.94 3.62 2.49 2.22 2.72 0.12 -1.07 0.17 0.99 -0.77 -0.11 -0.91 0.05 -0.35 > 736833 > 2093 > 2 5 10 $$$$ 359 Mrv0541 06191410013D 15 15 0 0 0 0 999 V2000 -2.5980 0.9195 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5026 -2.7097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0954 1.7900 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3149 0.4656 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2543 -1.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0606 0.9059 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0606 -0.9059 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2542 1.3715 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3149 -0.4655 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8826 -1.6176 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4595 2.4391 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3421 -0.8215 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2023 0.1573 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4648 -2.8519 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7376 2.6944 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 2 5 1 0 0 0 0 2 14 1 0 0 0 0 3 6 1 0 0 0 0 3 15 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > 229 > 126.11 > C6H6O3 > 359 > 4 > 1 > 15 1 -0.53 10 0.15 11 0.15 12 0.15 13 0.45 14 0.45 15 0.45 2 -0.53 3 -0.53 4 0.08 5 0.08 6 0.08 7 -0.15 8 -0.15 9 -0.15 > 0 > 4 1 1 donor 1 2 donor 1 3 donor 6 4 5 6 7 8 9 rings > 9 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0000016700000001 > 193933 > 20297 > 12423570 1 10507144706607273894 16945 1 18266459806519562341 18185500 45 17762902065321702615 21040471 1 18266459986887304128 23552423 10 18339361847162918949 241688 4 17329991296156172696 2748010 2 18337676415774791279 29004967 10 18048319942332429171 > 167.61 2.3 2.3 0.58 1.14 0.78 0 -0.78 0 -1.14 0 0 0 0 > 352538 > 952 > 2 5 10 $$$$ 3598 Mrv0541 06191410013D 27 28 0 0 0 0 999 V2000 0.3768 2.6447 0.5315 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5655 2.1352 -1.7096 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4341 -1.9924 -0.5213 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1941 -2.9292 1.9357 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1632 2.4887 2.1192 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0678 1.1817 0.0620 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7876 -1.6200 -1.8612 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0191 -1.8362 0.2001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 0.4134 -1.4592 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1993 0.3778 -0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2924 -0.0012 -0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0967 -0.6619 -0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 -1.1291 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5084 1.3607 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4694 0.7307 -0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3037 -0.7186 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2807 -1.5332 0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7153 1.3039 0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5641 0.3265 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6130 0.2642 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4697 -0.8055 0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1645 1.4213 -1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0736 -0.2073 -2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5550 0.2181 1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3224 -1.1224 1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 -1.8463 -1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1334 -2.5838 0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 M END > 230 > 406.904 > C13H6Cl6O2 > 3598 > 6 > 4 8 5 6 1 7 2 3 > 25 1 -0.18 10 -0.14 11 -0.14 12 0.08 13 0.08 14 0.18 15 0.18 16 0.18 17 0.18 18 0.18 19 0.18 2 -0.18 20 -0.15 21 -0.15 24 0.15 25 0.15 26 0.45 27 0.45 3 -0.18 4 -0.18 5 -0.18 6 -0.18 7 -0.53 8 -0.53 9 0.29 > 2 > 4 1 7 donor 1 8 donor 6 10 12 14 16 18 20 rings 6 11 13 15 17 19 21 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 00000E0E00000004 > 649234 > 20302 > 10366900 7 18341619200079141758 11471102 22 18201718487770891372 11582403 64 16969910287762087532 11640471 11 15913331337591224417 12236239 1 15647059226627074564 12403259 226 18336828684231674127 12403259 415 18334570201449220933 12507560 18 18338238150342184403 12553582 1 16443060616615409799 12633257 1 18115853252012230009 12716301 132 17895745206213446229 12760667 363 18053951645802894702 12788726 201 17909830938651274250 13083527 12 17326328226335507723 13134695 92 17989202604185339500 13140716 1 18130776898019474982 13583140 156 18059012924730190403 14115302 16 18041574550249705750 14178342 30 17823126981441237754 14223421 5 18048603908400662553 14739800 52 13397758651061498514 14866123 147 17403466169573438442 15295992 7 18343306959270946153 15653759 3 18408042935196364592 16752209 62 17168132447736090247 16945 1 17894633651766163895 17804303 29 18187655699407204415 19049666 15 18338515218598124524 192875 21 16486972877666862898 19784866 170 1826954631236490352 [...truncated...] > 431.65 7.95 2.94 1.7 1.12 0.26 0.22 -0.05 1.12 -0.11 1.17 -0.44 -0.13 3.05 > 885209 > 2535 > 2 5 10 $$$$ 3610 Mrv0541 06191410013D 32 32 0 0 0 0 999 V2000 -1.1392 -2.2816 -0.0491 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8874 0.4986 0.9179 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8115 -0.0528 -0.5993 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3992 0.1296 -0.0401 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8714 0.1970 0.4747 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3410 -0.0874 -1.1239 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2832 0.0477 -0.0917 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0556 0.0550 -0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3396 0.3286 0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7227 -1.0505 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6539 1.3072 -0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0147 -0.9010 0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 1.4568 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6263 0.3526 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 -1.0691 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9663 0.6403 -1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 1.1382 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2428 -0.5732 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7300 -0.5076 1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7466 1.2067 0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4863 0.6552 -1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4752 -1.0526 -1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4226 -0.9675 -0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4234 0.7391 -0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3414 0.2149 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2481 1.3493 1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2472 -0.3657 1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1329 2.1748 -0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5399 -1.7654 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4170 2.4359 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1765 -2.2093 -0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2060 -0.3655 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 31 1 0 0 0 0 2 14 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 28 1 0 0 0 0 12 14 2 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 M END > 231 > 194.2701 > C12H18O2 > 3610 > 6 > 1 39 48 54 10 35 20 26 51 50 6 55 42 53 2 25 56 22 46 9 36 37 41 11 5 43 21 30 24 14 31 47 23 44 29 38 49 12 45 7 16 27 33 32 8 34 3 28 19 52 40 18 13 17 4 15 > 14 1 -0.53 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 0.08 2 -0.53 28 0.15 29 0.15 30 0.15 31 0.45 32 0.45 6 0.14 8 -0.14 > 5 > 5 1 1 donor 1 2 donor 1 9 hydrophobe 5 3 4 5 6 7 hydrophobe 6 8 10 11 12 13 14 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 00000E1A00000001 > 213941 > 25371 > 10014705 185 15625932184251846512 12236239 1 17240486913675689484 12251169 10 18334296478603227132 13214271 11 17489587874634842709 13288520 33 11241970378033462337 13551218 46 17895469224885237346 14350574 20 13551193290723711406 15042514 8 18263089967075132603 15048467 5 14907907038077234969 15375462 189 17530675511979344128 15501527 16 18344144800295956864 1813 80 16298674884956518046 187816 3 11095882657607753053 19050596 39 18187083996748114916 200 152 13984660360695251188 20279233 1 17988932171363753942 20300324 65 9943809997463097414 20374829 77 7997684273096553893 20645464 45 18201725054564871199 20645477 56 18412824681512105780 20645477 70 12901812897544759208 20767249 213 16774077379718536576 20828058 44 18334010606059936094 20871999 31 9871475279398126827 21637258 2 15574719153006898137 22926399 37 14764629707035101491 2297311 6 18337403660199097700 23402539 116 18413383250730702317 23402655 69 12751246882678857378 23403322 49 11674873390472400664 2748010 2 [...truncated...] > 276.37 11.67 1.34 0.93 17.54 0.41 0.02 -1.97 -4.57 -1.41 0.05 0.16 -0.06 0.16 > 55287 > 164 > 2 5 10 $$$$ 36159 Mrv0541 06191410013D 23 24 0 0 0 0 999 V2000 -1.5868 -3.3411 0.0178 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0978 0.5397 -2.9623 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.7366 3.1407 -0.1286 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.0886 0.9320 1.1261 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2048 0.9799 1.7673 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.2265 -1.0206 -1.0125 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9892 -0.5783 -0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3580 -0.5583 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9188 -1.4751 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2403 0.7835 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3183 0.1636 -1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5442 -0.8213 0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4568 1.2618 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1354 -0.9968 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4046 0.3718 0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4651 0.6223 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 -0.3627 1.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6514 0.3591 0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5057 1.4743 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8147 -1.3902 1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8726 -1.6939 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2151 1.1854 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 -0.5782 2.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 3 13 1 0 0 0 0 4 15 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 20 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 M END > 232 > 564.688 > C12H5Br5O > 36159 > 6 > 1 11 4 2 12 6 14 8 9 5 13 10 7 3 > 23 1 -0.11 10 -0.15 11 0.11 12 -0.15 13 0.11 14 -0.15 15 0.11 16 -0.15 17 -0.15 18 0.11 19 0.15 2 -0.11 20 0.15 21 0.15 22 0.15 23 0.15 3 -0.11 4 -0.11 5 -0.11 6 -0.17 7 0.08 8 0.08 9 0.11 > 2 > 8 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 acceptor 6 7 9 10 13 14 15 rings 6 8 11 12 16 17 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00008D3F00000001 > 530122 > 40599 > 11132069 177 18343028791698627909 11543360 7 15410607052652054557 11796584 16 11604190164900694672 12173636 292 18411134693580350077 12251169 10 18186517700392658132 12403259 415 18200316498444355741 12507560 40 18337946780035097602 12553582 1 17833568060139862887 12633257 1 18412257367587374248 12730499 353 16271932631326909623 12788726 201 17754758326725524251 12892183 10 18041552529757161480 13140716 1 18192715763787722465 13538477 17 18187650257551843191 13583140 156 17702077344773340058 13764800 53 18202006525204435995 13965767 371 17537718793919246964 14178342 30 18334853952621604002 14341114 328 17967823763960352945 14787075 74 16454915808663270142 15842332 3 17605844835250468054 16945 1 18410299137673476735 18186145 218 17703234992555882957 18219364 16 16343421842378273178 19050596 39 17895195536187842152 19862831 5 12319730379961689528 200 152 16588572205949442339 20510252 161 18342182116221730201 20600515 1 18341056314846070557 20645477 56 182726534456023162 [...truncated...] > 394.27 9.14 2.64 1.93 2.07 0.72 1.11 -4.43 -5.26 -3.3 0.01 2.66 -0.48 0.03 > 774574 > 2483 > 2 5 10 $$$$ 36187 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 -3.6472 2.3203 -0.5844 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 2.3202 0.5843 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2369 -0.3878 0.1962 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2369 -0.3878 -0.1961 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 -0.3212 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 -0.3212 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4315 0.8452 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 0.8452 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 -1.4885 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4087 -1.4885 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8255 0.8443 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8254 0.8444 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8027 -1.4894 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 -1.4894 -0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5110 -0.3229 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5111 -0.3229 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9256 1.7608 -0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9256 1.7608 0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8995 -2.4117 0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8995 -2.4117 -0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3211 -2.4059 0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3211 -2.4059 -0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 M END > 233 > 291.988 > C12H6Cl4 > 36187 > 6 > 2 3 4 1 > 20 1 -0.18 10 -0.15 11 0.18 12 0.18 13 -0.15 14 -0.15 15 0.18 16 0.18 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 7 -0.15 8 -0.15 9 -0.15 > 1 > 2 6 5 7 9 11 13 15 rings 6 6 8 10 12 14 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00008D5B00000002 > 465185 > 10149 > 10608611 8 18410853265400185349 10646746 165 18334856108573341068 11132069 177 18260826059326165889 11471102 20 18272089418076307594 11615757 297 17703514362724273130 12236239 1 15791733009475292495 12403259 415 18410570686617055012 12500047 106 18334573508083103431 12507560 40 18411134762173537852 13081056 2 18411699906607230145 13533116 47 17676477312058499619 14415576 193 18411140259873984772 14866123 147 16685422340175232538 15042514 8 18189905395262486459 15196674 1 18410573985151808417 15219456 202 18411981368635495016 15536298 74 18413109493525450468 17802600 8 18410854364911572773 17834072 33 18059856216121278511 18186145 218 18272657800736096969 200 152 17775565334175954867 20279233 1 18410863161004913282 20510252 161 18411419488841399057 20645477 56 18334013848628668165 20645477 70 17917717876958890662 21065198 57 18409729560474676218 21267235 1 18410865355733136579 21709351 56 18342451543662039132 221490 88 18339650035363709562 22854114 59 18343021128959994 [...truncated...] > 336.75 10.06 2.11 0.73 0 0.92 0 1.24 0 0 0 0 0.07 1.13 > 694395 > 1858 > 2 5 10 $$$$ 36231 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 3.6117 -2.6510 -0.7097 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6117 -2.6510 0.7097 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6123 2.6507 0.7107 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6123 2.6507 -0.7106 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2513 0.0003 -0.0013 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2514 0.0003 0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7234 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 0.0001 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 1.1668 0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4207 1.1669 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4208 -1.1668 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4209 -1.1669 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8158 -1.1668 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8158 -1.1668 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8156 1.1668 0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8156 1.1668 -0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5131 0.0000 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5131 0.0000 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9040 2.0818 0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9039 2.0818 -0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9041 -2.0817 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 -2.0817 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 M END > 234 > 360.878 > C12H4Cl6 > 36231 > 6 > 1 2 > 20 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 0.18 14 0.18 15 0.18 16 0.18 17 0.18 18 0.18 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.18 9 -0.15 > 1 > 2 6 7 9 11 13 15 17 rings 6 8 10 12 14 16 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00008D8700000001 > 523361 > 10149 > 10608611 8 18410289215935266176 10616163 171 18410295847412393455 10646746 165 18334853922466713904 11405975 8 18410856542465195601 11471102 20 18343582936995420750 11552529 35 17773883189092495163 12403259 415 18410569587110864397 12500047 106 18262233322556315981 12507560 40 18411699850709183076 13134695 92 17274248453810738752 13544592 145 18265055730054971630 13583140 156 18272086114777062798 14866123 147 16685703815135989018 15196674 1 18410573985151451137 15219456 202 18411981372930501296 15442244 35 18198627623019756656 15961568 22 17750515259761666412 17804303 29 18264776462823358775 17834074 16 18410858758663343938 18186145 218 18116147779589341941 19141452 34 18340493352556386467 200 152 17775563135273882199 20279233 1 18410579487004784674 20510252 161 18411417276996688001 20645477 56 18334294241241978173 20645477 70 17917433064761085502 20681677 76 18411976987768905125 21065198 57 18410855442948292626 21065199 12 18410575119022817515 21065201 7 181141786185 [...truncated...] > 381.65 10.48 2.87 0.79 0 0 0 0 0 0 0 0 0 1.93 > 773178 > 2151 > 2 5 10 $$$$ 36242 Mrv0541 06191410013D 29 31 0 0 1 0 999 V2000 -3.8492 -2.6125 0.5443 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7915 2.6530 -0.6397 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 2.2049 0.7374 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9414 -2.2525 -0.5817 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5269 -0.0094 0.0307 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7352 0.6952 0.2967 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7351 -0.7581 -0.1147 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3050 -0.3495 1.2134 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3056 1.0896 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 -1.1295 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7049 1.6341 -0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7091 -1.2221 -1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8649 -0.0002 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5524 1.1831 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 -1.1738 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9732 -1.1643 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9470 1.1928 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6575 0.0192 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3785 -0.3905 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7506 -0.6047 2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6833 2.6011 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7398 1.2788 -0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4382 1.8075 -1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7439 -0.9426 -0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6836 -2.3148 -1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4496 -0.8160 -2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0293 2.1027 -0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 -2.1009 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7452 0.0268 -0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 15 16 2 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 18 29 1 0 0 0 0 M END > 235 > 284.138 > C13H11Cl2NO2 > 36242 > 6 > 2 1 3 > 23 1 -0.18 10 0.63 11 0.09 12 0.09 13 0.12 14 -0.15 15 -0.15 16 0.18 17 0.18 18 -0.15 19 0.1 2 -0.18 20 0.1 27 0.15 28 0.15 29 0.15 3 -0.57 4 -0.57 5 -0.24 6 -0.09 7 -0.09 8 -0.2 9 0.63 > 14 > 4 1 3 acceptor 1 4 acceptor 6 13 14 15 16 17 18 rings 6 5 6 7 8 9 10 rings > 18 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 00008D9200000002 > 582464 > 20297 > 10608611 8 18410852157509652045 10616163 171 18409730685719139039 10646746 165 18408319973609028020 10967382 1 18196653123184328914 1100329 8 16468400713203144216 11132069 177 18411131416098459400 12032990 46 18343309158331384494 12403259 226 18340484581689517843 12500047 106 18262798441705436285 12654215 9 18271239413915196788 13134695 92 16988556871424330544 13140716 1 18411411787537678560 13224815 77 18335422404190209023 13296908 3 18272091586665728374 13675066 3 18202273711041289106 13760787 19 17967817094023705146 14178342 30 18262222353051606203 14289901 80 18114181972878458897 15196674 1 18411138051801644170 15219456 202 18413108355221817607 15375358 24 18270388400204643345 16945 1 18194404394573038112 18186145 218 18270966738930784817 19049666 15 18340486647568605323 200 152 17703782644268273663 20261772 1 17986396809040560015 20510252 161 18411704326476458425 20645477 56 18189337879700384861 20645477 70 17560518400286865078 21267235 1 18410864247684360739 215 [...truncated...] > 357.45 7.89 2.66 0.89 1.03 0.17 -0.01 0.06 0.43 2.36 0.15 -0.52 -0.07 1.12 > 768534 > 2033 > 2 5 10 $$$$ 36250 Mrv0541 06191410013D 29 30 0 0 0 0 999 V2000 2.8742 -1.5281 -2.3644 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3830 2.0414 0.7944 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9763 -1.7504 -0.0438 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2048 1.5905 -1.2267 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0650 -0.3878 0.9059 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.5009 1.3165 -0.3576 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2167 0.2514 0.2397 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.2907 -1.2578 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9129 0.4312 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8877 -0.2482 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6144 -0.0735 -0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2655 -1.9372 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5640 -1.4324 0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0229 -0.8607 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9609 -0.6738 -0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0960 -0.1733 1.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0048 0.2283 -0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1400 0.7287 1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0944 0.9295 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0300 2.8055 -0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1247 0.4623 -1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0185 -2.8598 1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2951 -1.9905 1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3670 -0.3280 2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 0.3857 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1987 1.2663 2.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9698 3.0777 -0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3907 2.7257 0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5894 3.5948 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 19 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 4 9 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 M CHG 2 5 -1 7 1 M END > 236 > 314.121 > C13H9Cl2NO4 > 36250 > 6 > 1 10 7 26 18 28 19 24 21 25 11 9 15 3 8 22 5 27 14 20 6 2 12 16 13 17 23 4 > 26 1 -0.18 10 0.13 11 -0.15 12 -0.15 13 -0.15 14 0.08 15 0.18 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.18 20 0.28 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.17 4 -0.36 5 -0.52 6 -0.52 7 0.91 8 0.08 9 0.08 > 4 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 6 14 15 16 17 18 19 rings 6 8 9 10 11 12 13 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00008D9A00000001 > 793236 > 35627 > 10498660 4 18334856069866154381 11132069 177 18334017207045030815 11543360 7 17131823270862195535 12173636 292 18261107427071073871 12236239 1 16588030112784381038 12403259 415 18336548218107976613 12403814 3 16515678957816167703 12555020 224 10015868669706914313 12596602 18 16588303929818793144 12730499 353 17917439756241095350 13140716 1 17970635314140035785 13402501 40 18412541041766883216 13764800 53 18333450928164777682 13965767 371 17026550358030359020 14341114 176 18040431101481018520 14341114 328 16805326629998929016 18186145 218 18059573551085263803 19050596 39 16588306124351577610 19862831 5 14549015507146173970 20510252 161 18335421223374999977 20645477 56 18411139151582550670 20645477 70 17417821616934945598 20715895 44 16300894721628705925 21486144 27 17775565368393359402 23114952 82 18060426776914841606 23227448 37 18268143339110243188 23402655 69 16988566827058165770 23557571 272 18265348350577654526 23559900 14 18188219688674510230 25 1 176328586638775 [...truncated...] > 386.87 9.88 2.23 1.47 0.05 0.83 0.4 4.67 -1.3 -0.11 0.43 -0.96 -0.34 2.21 > 817711 > 2188 > 2 5 10 $$$$ 36324 Mrv0541 06191410013D 45 46 0 0 0 0 999 V2000 0.0001 2.1196 -0.0914 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4904 0.2314 0.1771 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4908 0.2325 0.1767 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 -0.4786 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5339 -0.4782 -0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8475 -0.1279 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8481 -0.1263 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5382 -0.8333 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5382 -0.8337 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8809 -0.8319 -0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8811 -0.8323 -0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5003 -0.1283 1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5009 -0.1264 1.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -0.4815 1.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8482 -0.4808 1.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8510 -0.4845 -2.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8514 -0.4841 -2.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9789 -1.2114 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9789 -1.2120 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2418 1.4909 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 1.4920 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 3.5848 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4242 -1.1042 -1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4233 -1.1088 -1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9709 0.1440 2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9715 0.1457 2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3489 -0.4770 2.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3483 -0.4798 2.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9285 -1.0736 -2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6128 0.5381 -2.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4802 -0.9299 -3.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4807 -0.9292 -3.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6130 0.5385 -2.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9292 -1.0734 -2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2269 -1.6360 1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2268 -1.9702 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6075 -0.3314 0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5157 -0.9007 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0771 -2.2963 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4724 -0.7270 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0725 2.2158 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0722 2.2172 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8740 3.9351 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0225 4.0434 0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8842 3.9432 -0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 6 1 0 0 0 0 2 20 2 0 0 0 0 3 7 1 0 0 0 0 3 21 2 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 14 2 0 0 0 0 12 25 1 0 0 0 0 13 15 2 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > 237 > 293.406 > C19H23N3 > 36324 > 6 > 2 26 19 1 4 43 35 7 3 37 33 24 21 41 18 8 16 10 17 38 34 42 9 25 30 40 14 32 11 5 28 23 22 29 39 6 13 27 20 12 31 15 36 > 30 1 -0.47 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.14 17 0.14 18 0.14 19 0.14 2 -0.63 20 0.44 21 0.44 22 0.37 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.63 4 -0.14 41 0.06 42 0.06 5 -0.14 6 0.18 7 0.18 8 -0.14 9 -0.14 > 4 > 4 3 1 2 20 cation 3 1 3 21 cation 6 4 6 8 10 12 14 rings 6 5 7 9 11 13 15 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00008DE400000002 > 605597 > 20665 > 10354089 29 14908180850631920282 10595046 47 15140679176577838538 10670039 82 8718560431927635698 11370993 144 16200157543078864356 12107183 9 15335215627025493507 12166972 35 17530685407499520452 12236239 1 17531248323393837802 12363563 72 18408606963250160040 12516196 113 18409728477984766200 12553582 1 18410292510190597246 12596602 18 14333407856718837646 12633257 1 18410858806287968159 12760667 363 18260268529763721889 12892183 10 16056609711450573913 13583140 156 15625933201584466465 13668630 136 17822011986852154050 13673619 4 17676489475801149701 13685833 64 18335422391621766531 14251752 14 17531240617990673341 14341114 176 15769783441986551378 14341114 328 15123508133514669666 14849402 71 16414337031661775448 15183329 4 15068618275393837938 15188451 53 17489298742132564935 15537594 2 18341890788142071910 17780758 139 17203604900255696483 1813 80 18342468040304712973 18222031 100 18411985775298535441 21756936 100 13613939133755445396 21859007 373 17559687135886 [...truncated...] > 437.81 16.67 1.92 1.7 0.01 2.59 0.56 -11.32 -3.73 0 0.17 0 -0.46 0 > 919416 > 2471 > 2 5 10 $$$$ 36342 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 0.5325 2.7405 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5321 -2.7405 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6313 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3372 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3369 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5131 0.0001 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 0.0001 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7318 -1.2081 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9080 0.0001 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9079 0.0000 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4294 -0.0001 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6054 0.0000 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9850 0.0000 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9849 0.0001 2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2919 2.1397 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2915 -2.1401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4512 0.0001 -2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4510 0.0000 2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5155 -0.0003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6915 -0.0001 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > 238 > 223.098 > C12H8Cl2 > 36342 > 4 > 1 > 20 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 5 0.18 6 0.18 7 -0.15 8 -0.15 9 -0.15 > 1 > 2 6 3 5 6 9 10 13 rings 6 4 7 8 11 12 14 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00008DF600000001 > 427731 > 10149 > 10219947 1 18410576184390971544 11471102 20 18409443678740187693 11578080 2 12542925893271929975 12236239 1 17703791418385266795 12326174 3 18188199918913367514 124424 183 17604137173375022344 13140716 1 18266454498678424250 13538477 17 17417805175783941671 13581323 91 15140679189541647433 14251717 144 18411133645302608487 14993402 34 18272370888489038852 15219456 202 17967532371967153677 15309172 13 18409452513403571418 15775835 57 18342175608781585988 16945 1 18410573989805101574 17844478 74 17894635842020253597 18175812 5 17676490570295162711 18186145 218 18343022215708058996 19049666 15 17751071414885933021 193761 8 17762056532580009188 19422 9 17703792509170122015 200 152 18272080609240853911 20201158 50 18186519869425164675 20279233 1 17749106690580927875 20645477 70 18337944585328382807 21061003 4 18336273365997287953 21501502 16 18047752603059730616 21639500 275 18339353192556170493 22802520 49 17896872154139749741 23236772 104 17775284971537738787 23402539 11 [...truncated...] > 291.85 5.31 2.19 1.03 1.29 0 0 0 0 -1.44 0 0.91 0 0 > 616709 > 1579 > 2 5 10 $$$$ 36400 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 3.6768 2.6061 -0.7000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6769 2.6060 0.7000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6766 -2.6065 0.6990 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6766 -2.6064 -0.6990 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7235 0.0001 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 0.0001 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4209 -1.1667 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4209 -1.1667 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 1.1668 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4211 1.1668 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8159 1.1668 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8159 1.1669 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8158 -1.1668 0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8159 -1.1668 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5133 0.0001 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5133 0.0001 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9077 -2.0836 0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9078 -2.0836 -0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9079 2.0837 -0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9080 2.0836 0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6012 0.0000 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6012 0.0001 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 M END > 239 > 291.988 > C12H6Cl4 > 36400 > 6 > 1 2 > 20 1 -0.18 10 -0.15 11 0.18 12 0.18 13 0.18 14 0.18 15 -0.15 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 7 -0.15 8 -0.15 9 -0.15 > 1 > 2 6 5 7 9 11 13 15 rings 6 6 8 10 12 14 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00008E3000000001 > 432874 > 10149 > 10062212 137 18340761546866347059 10465860 228 18335708226053956072 10616163 171 18341896315717483047 11769659 78 18410848863058778406 12107183 9 18050285860342989403 12173636 292 18343860022341663733 12251169 10 18266740186152960120 12553582 1 17912353535921318623 13140716 1 18338797814550626674 13583140 156 17532942597682031785 13760787 19 18411987969995045300 14115302 16 18058447608191636960 14144814 61 18410855451538227265 14178342 30 18339623565300975130 14289901 80 18410575123317784963 14576447 43 18195520613291676254 14965852 173 18411696552343215083 15099037 8 18410567392524780163 15375462 189 18270407212425157275 15442244 35 18337953372709644088 15536298 74 18412825785545359106 15669948 3 18131067181789428575 16945 1 18191017902727271325 17041 49 18264769861753815954 17492 89 18410855468777125547 18186145 218 17240202110125743674 19050596 39 18410574010963472626 19141452 34 18124590890756268890 19422 9 18410572889935115462 200 152 18266451182589502007 201361 [...truncated...] > 336.75 8.24 3.1 0.8 0 0 0 0 0 0 0 0 0 -2.17 > 693633 > 1887 > 2 5 10 $$$$ 36647 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 -0.6196 -1.9371 1.9379 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6196 -1.9423 -1.9328 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 1.9358 -1.9390 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6188 1.9409 1.9339 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2382 0.0018 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2382 0.0019 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7276 -0.0007 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7276 -0.0008 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -0.8540 0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 -0.8562 -0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4247 0.8531 -0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4247 0.8553 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8202 -0.8532 0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8202 -0.8554 -0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8196 0.8537 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8196 0.8560 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5173 0.0007 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5174 0.0006 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3672 -1.5176 1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3673 -1.5216 -1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3662 1.5187 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3662 1.5227 1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 M END > 240 > 360.878 > C12H4Cl6 > 36647 > 6 > 1 > 20 1 -0.18 10 0.18 11 0.18 12 0.18 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.18 18 0.18 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.18 9 0.18 > 1 > 2 6 7 9 11 13 15 17 rings 6 8 10 12 14 16 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00008F2700000001 > 482681 > 10149 > 12035759 4 13582996178550653909 12119455 92 18272647956840100054 12592029 89 17988923344874079862 13140716 1 17631154464004569690 13538477 17 16153714270853585955 13581323 91 17458338637212796354 13583140 156 17899378040556818736 14115302 16 15936701444660487503 15207287 21 18410859858175205571 15309172 13 17917994992475119830 1601671 61 13254530734398203811 16752209 62 17095786781635730677 16945 1 18410855464423129094 18175812 5 18410855511667776015 200 152 17132113533141384147 20028762 73 18043828687296662859 20344682 1 18410575080368112190 20473742 2 18059848519212894873 20510252 161 17968372342932265125 20511035 2 17977110380965493645 20600515 1 17967828144974681685 20645476 183 15285643226680624107 23175994 123 18273220798240497104 23402539 116 18113332029115999967 23419403 2 18124046877070556625 23493267 7 18334292029391693888 23526113 38 18339646646217755994 23557571 272 18187085009780408204 23559900 14 18113341899531140142 2748010 2 17344054441582523612 3286 7 [...truncated...] > 381.65 7.49 1.83 1.83 0 0 0 -0.01 0 0.01 0 -0.01 0 1.21 > 775366 > 2143 > 2 5 10 $$$$ 36678 Mrv0541 06191410013D 28 29 0 0 1 0 999 V2000 -2.4053 0.0605 2.5542 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1660 1.4306 -0.2506 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2815 -3.1630 0.3791 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3950 -2.5141 -1.0057 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3445 -0.8440 0.4467 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0243 -0.2780 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4576 0.1131 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5454 0.5935 1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -0.6209 -0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4015 0.5466 0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4523 0.4976 -1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5508 -2.2359 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8259 1.1225 1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0646 -0.0921 -1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3986 1.4146 0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4492 1.3655 -1.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5855 0.7797 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4225 1.8239 -0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4376 -1.0569 1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9648 0.8699 2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4029 -1.2883 -1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7129 0.1458 -2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2189 1.8004 1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6446 -0.3663 -1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1645 1.7807 1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4697 1.6825 -2.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1992 2.4990 -1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1287 -4.0561 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 17 1 0 0 0 0 3 12 1 0 0 0 0 3 28 1 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 19 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 9 14 2 0 0 0 0 9 21 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 22 1 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 18 27 1 0 0 0 0 M END > 241 > 281.134 > C14H10Cl2O2 > 36678 > 6 > 1 10 7 8 15 4 12 5 13 9 2 3 6 14 11 > 27 1 -0.18 10 0.18 11 -0.15 12 0.66 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.18 18 -0.15 2 -0.18 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.5 3 -0.65 4 -0.57 5 0.35 6 -0.14 7 -0.14 8 -0.15 9 -0.15 > 3 > 5 1 3 acceptor 1 4 acceptor 3 3 4 12 anion 6 6 8 9 13 14 17 rings 6 7 10 11 15 16 18 rings > 18 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00008F4600000001 > 504751 > 2543 > 10165383 225 18194151588133717600 12138202 97 18271520987628760622 12173636 292 18202013113594817913 12251169 10 15213021531137047952 12403814 3 18042979850389741697 12500047 106 18411414055728550030 12730499 353 18266463110035462121 13134695 92 17324343130837067927 13294875 104 18127107733228384170 13583140 156 17894347808945181880 13675066 3 17676206875527261224 13681431 1 17474665053440731047 13693222 15 11602820216003221576 13764800 53 18041003903694082961 15309172 13 18408609136614245233 15775835 57 18335696122324042788 17357779 13 17769073972397953503 18186145 218 18272379624568582852 18219364 16 18411707590309127737 19765921 60 17916280810950303249 200 152 11384114146172130356 20600515 1 17181622587314149330 20645477 56 18337117864506392404 20671657 53 13686291392176910704 21524375 3 18335130960589285475 21756936 100 17417830429875086128 22079108 93 18059864973775665353 22907989 373 18055065733910766028 23419403 2 17481478916119188095 23557571 272 1819806817378 [...truncated...] > 362.43 7.05 2.31 1.71 6.61 2 -0.58 -5.38 0.19 -0.78 0.53 -1.31 -0.27 0.62 > 764985 > 2046 > 2 5 10 $$$$ 36679 Mrv0541 06191410013D 33 33 0 0 0 0 999 V2000 -2.3128 1.6482 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6544 -0.5833 0.0029 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9377 -0.0006 -0.0031 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0023 -0.1100 0.0016 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5160 -0.2345 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5332 0.6093 1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5345 0.5871 -1.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9217 -1.4963 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7204 0.9112 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 -0.4650 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5316 -1.6124 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3303 0.7949 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 0.4484 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0643 0.9239 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2817 -1.4209 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4424 -1.1167 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2092 1.6548 1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6284 0.5991 1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1810 0.1131 2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1833 0.0749 -2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6298 0.5767 -1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2105 1.6318 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5266 -2.3992 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1636 1.9033 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 -2.5999 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2044 1.7317 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9834 -1.5425 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6642 0.7342 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6697 0.7567 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7243 1.9623 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3679 -1.5509 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8908 -1.8947 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8495 -1.8935 -0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 2 27 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 9 12 2 0 0 0 0 9 24 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > 242 > 206.2841 > C12H18N2O > 36679 > 6 > 1 10 13 11 12 15 8 7 9 6 14 5 3 4 2 > 18 1 -0.57 10 0.12 11 -0.15 12 -0.15 13 0.69 14 0.3 15 0.3 2 -0.55 23 0.15 24 0.15 25 0.15 26 0.15 27 0.37 3 -0.66 4 0.14 5 -0.14 8 -0.15 9 -0.15 > 4 > 4 1 1 acceptor 1 2 donor 3 4 6 7 hydrophobe 6 5 8 9 10 11 12 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00008F4700000001 > 445195 > 20297 > 10912923 1 17530683233729038681 10980938 120 18410293562753276226 11132069 177 18410008840475022819 11287383 113 16773794839811456526 11401426 45 18411695491665491585 11471102 20 18411135805539101174 11806522 49 18409448111251945119 12236239 1 17894347800602783236 13380535 76 18407479968116321938 14123238 8 18410574006631562373 14252887 29 17775576333481594670 14943859 89 17275383226550198527 15196674 1 18410575067647032355 15536298 74 18342739564005579494 17834072 33 18260269693399185149 18186145 218 17775852311264059384 18522853 276 18413106147814648217 200 152 18202278113656963495 20645477 56 17703219719826141192 20645477 70 18199186196407246063 21267235 1 18339088185106610287 22854114 59 18342736329757756920 23402539 116 18040990756951722535 23402655 69 18340202999554824757 23557571 272 18338807701676573317 23559900 14 18338515218851832194 265663 24 17530960293653552930 2916195 48 17917136308306326112 300161 21 18340198614540869397 3071541 37 18335989675282014078 [...truncated...] > 292.86 10.34 1.48 0.82 4.35 0.29 0 -1.9 -0.01 0.64 0 -1.03 -0.12 -0.01 > 592194 > 1728 > 2 5 10 $$$$ 36870 Mrv0541 06191410013D 33 33 0 0 1 0 999 V2000 1.6614 -0.5126 -2.9194 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5175 0.8008 0.6046 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7228 0.8379 1.4647 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 -2.5391 1.8867 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1904 -1.0633 0.6626 P 0 0 2 0 0 0 0 0 0 0 0 0 -0.0296 -0.8152 -0.4526 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3940 -1.4698 -0.3704 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3156 1.7995 0.0577 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7324 3.1967 0.5030 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2312 4.0209 -0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 -0.4379 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6838 -1.7965 0.1201 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1561 -0.2626 -1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6832 -0.2323 1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5865 -2.1282 -1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4720 0.1214 -1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9992 0.1518 1.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8936 0.3286 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1631 1.2778 -0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 1.8572 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5304 3.1367 1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 3.7196 0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1006 3.5491 -1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5264 5.0203 -0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4500 4.1336 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6204 -2.6602 0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0920 -0.9497 0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0305 -0.3193 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5921 -2.3865 -0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6551 -1.2779 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1819 -2.9686 -1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1708 0.2594 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3126 0.3170 2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 18 2 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 M END > 243 > 345.245 > C11H15Cl2O2PS2 > 36870 > 8 > 1 35 100 51 18 131 21 102 77 129 83 89 66 78 16 117 67 86 3 76 48 94 101 99 119 15 98 110 65 59 7 64 36 61 8 47 55 25 57 75 12 90 120 23 74 68 108 49 20 122 69 17 81 24 133 22 127 93 121 73 123 116 109 82 50 91 4 105 97 58 30 19 87 31 28 39 37 107 126 44 10 70 26 29 42 27 96 135 60 134 106 43 132 118 38 11 114 95 79 2 32 130 13 71 56 111 104 92 63 62 34 9 72 103 52 84 80 33 125 113 14 45 115 41 112 88 40 46 124 85 128 54 53 6 5 > 18 1 -0.18 11 0.08 12 0.28 13 0.18 14 -0.15 16 -0.15 17 -0.15 18 0.18 2 -0.18 28 0.15 3 -0.48 32 0.15 33 0.15 4 -0.68 5 1.47 6 -0.35 7 -0.55 8 0.23 > 7 > 2 1 10 hydrophobe 6 11 13 14 16 17 18 rings > 18 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000900600000001 > 231723 > 10148 > 11640471 11 17896040957735224009 11759241 127 17632020873975412973 12788726 201 18262248819040990933 13294875 104 17905612094764797802 13583140 156 17773289336928150178 13965767 371 17460593606865879084 17357779 13 17916852630296092333 1813 80 18127709321045300879 187816 3 18262230148823897923 192875 21 18187646971864678628 20600515 1 18052559929979277411 20671657 1 17758963619161031971 21285901 2 17989211477614316287 21304303 282 18188475884048111957 21524375 3 17831033333781525849 23402539 116 18341888657943554015 23419403 2 17979884397690598341 23557571 272 18202285826869666001 23558518 356 18041850510520531339 23559900 14 17843407276643778422 238 59 16557894611927368908 3268164 11 18272369788993267621 57100710 29 17969521324235949845 68521 5 18411975893195757905 6913067 236 17703219732268321422 6992083 37 17240204356789388602 7164475 11 18337945706372790995 81228 2 18269014088385400003 > 373.98 8.85 3.42 1.99 4.72 3.43 -1.04 1.66 -0.54 -7.12 0.29 0.9 -0.72 -0.08 > 685309 > 2416 > 2 5 10 $$$$ 36980 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 -0.0184 -2.7871 -0.0009 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6577 2.2546 -0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4079 -0.0832 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0234 0.1292 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9648 -1.3643 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2441 1.0356 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7135 0.2313 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 0.2315 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6297 0.8742 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 -1.5255 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0933 0.4359 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0929 0.4359 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1828 -0.4062 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7830 0.5381 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8183 2.0375 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1912 0.1534 -2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 0.1538 2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 -2.5162 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6308 0.5153 -2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6300 0.5154 2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2607 -0.5470 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8573 0.6971 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 8 12 2 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 10 13 2 0 0 0 0 10 18 1 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > 244 > 223.098 > C12H8Cl2 > 36980 > 4 > 1 2 3 > 20 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 5 0.18 6 -0.15 7 -0.15 8 -0.15 9 0.18 > 1 > 2 6 3 5 6 9 10 13 rings 6 4 7 8 11 12 14 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000907400000001 > 410956 > 10149 > 10219947 1 18335422339697049852 10608611 8 18114457868835460069 11471102 20 18337669715662765260 11725454 13 16808936322219805829 12119455 92 18187354454690690440 12236239 1 17703788089790945601 12491281 212 17346608490354335378 12932764 1 17821729411936144915 13380535 21 18265342874952878734 13380535 76 18341609369416173494 13538477 17 17489575754326732663 13581323 91 15140682475244486817 13583140 156 16661465450663449752 14251717 144 18340200804394130111 14897335 6 18340763857816922696 15219456 202 18040435477577887125 15279307 12 17989200417762461511 15309172 13 18407762546814692307 15342168 16 18264216961723849645 15775835 57 18273214222292041516 16945 1 18338796702360110786 17844478 74 17895200960995469405 1813 80 17699301962513081254 18175812 5 17821451248468805767 18186145 218 18342461434802883916 19049666 15 17533209757057743965 19422 9 17775283841992943095 200 152 18271516516820805117 20201158 50 18042407937124481691 20279233 1 17676206857782772713 204376 136 [...truncated...] > 291.85 6.28 2.1 1.03 0.58 1.13 0 -3.19 0 -1.91 0 0.99 -0.15 0 > 615572 > 1585 > 2 5 10 $$$$ 36981 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 3.1517 2.6983 -0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1513 -2.6986 -0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1981 0.0000 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2488 0.0002 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8957 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8959 1.2080 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9461 0.0005 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9463 -0.0003 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2907 1.2079 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2906 -1.2080 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3410 0.0005 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 -0.0005 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9880 0.0000 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0385 -0.0001 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -2.1518 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 2.1520 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4179 0.0008 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4183 -0.0006 2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0759 -0.0002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8841 0.0008 -2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8845 -0.0009 2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1246 -0.0002 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 9 2 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 19 1 0 0 0 0 14 22 1 0 0 0 0 M END > 245 > 223.098 > C12H8Cl2 > 36981 > 4 > 1 2 > 20 1 -0.18 10 0.18 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.18 > 1 > 2 6 3 5 6 9 10 13 rings 6 4 7 8 11 12 14 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000907500000001 > 397457 > 10149 > 10608611 8 18186514406422183477 107287 299 18187373167926450748 10980938 120 18412824720050870688 11031198 65 18335987566051924388 11471102 20 18410011039899231076 12236239 1 17703791418411634059 12553582 1 18124319311600797870 12707595 3 18189053097229792490 13296908 3 17676210160639101027 13538477 17 17417805179952301999 13581323 91 14996274847145720801 14144814 61 17560802130300656083 15219456 202 18040714787933265621 15279307 12 18130785728155887094 15442244 35 18197502818050207576 15669948 3 16845287289320636565 15775835 57 18130228271418203197 16945 1 18410856560103967750 1813 80 17914629258829150982 18186145 218 18342182214668419748 19026448 4 18113056039181479297 19026448 5 18131914858326125953 19049666 15 17749942242082239485 19422 9 18060700593806776735 19784866 34 18126565850010850456 200 152 18272642425285998759 20279233 1 17748824133335658243 204376 136 18121217838469949536 20645464 45 17385998520585048065 20645476 183 17774437308418329597 20645477 70 183 [...truncated...] > 291.85 7 2.15 1.03 3.31 0 0 0 0 -4.14 0 1.09 0 0 > 614623 > 1591 > 2 5 10 $$$$ 36982 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 -1.0930 2.5325 0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9144 -0.0448 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4054 -0.1646 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 -0.2043 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1023 -0.1445 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1028 -0.1470 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8130 0.9598 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6691 -1.4518 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 -0.1072 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4972 -0.1096 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2053 0.8768 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0615 -1.5349 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1941 -0.0897 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8297 -0.3707 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 -0.1576 -2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5749 -0.1620 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0883 -2.3716 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0266 -0.0922 -2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0275 -0.0963 2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8192 1.7740 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5478 -2.5061 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9139 -0.4356 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 10 2 0 0 0 0 6 16 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > 246 > 223.098 > C12H8Cl2 > 36982 > 4 > 1 2 3 > 20 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 0.18 14 -0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 5 -0.15 6 -0.15 7 0.18 8 -0.15 9 -0.15 > 1 > 2 6 3 5 6 9 10 13 rings 6 4 7 8 11 12 14 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000907600000001 > 411113 > 10149 > 10465860 250 18131627864269129930 11471102 20 16056880230377013154 12236239 1 17676487245985103283 124424 183 17846494812183075762 13538477 17 18113896052752995467 13581323 91 18409163303327852178 14993402 34 17240481420576197434 15219456 202 17704076161689782038 15653759 3 18202842158405104234 15775835 57 17894912893048754433 16945 1 18410855434790978629 17844478 74 17704075087905818449 18175812 5 17775281702845943909 18186145 218 16950282944301312886 19049666 15 17701828673959906414 19868273 325 18409449206600532845 200 152 16660360402669484659 20201158 50 17489873725798274870 20279233 1 17703794721051873199 20344682 1 17846780710685918861 20510252 161 18342177704968635289 20645477 70 16271370682142962756 21061003 4 16988842804065307185 22094290 60 18412829075210810948 22802520 49 17843976840055090213 2297311 6 18341907285427258828 23175994 123 16917075455643845328 23402539 116 18412537708686995703 23557571 272 18272657826754197332 23559900 14 18271528585763556438 2 [...truncated...] > 291.85 7.28 1.57 1.03 4.14 0.84 0 -0.95 0 -1.64 0 0.74 -0.05 0 > 61556 > 1573 > 2 5 10 $$$$ 37035 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 0.8066 0.4995 2.3463 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5270 -2.7914 0.3416 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9436 0.6489 1.9576 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7474 2.4953 -0.5014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1626 0.1560 -0.9492 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2499 -0.2888 0.1770 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6933 -0.0357 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7510 -0.1152 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5201 0.2403 0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3981 -1.3156 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4926 1.0512 -0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2491 -0.2468 -1.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9027 0.3051 0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8828 1.0174 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7884 -1.3494 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6316 -0.1819 -1.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4584 0.0939 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5308 -0.1829 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9886 1.9891 -0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6217 -0.4636 -2.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2933 -2.2861 0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0470 -0.3495 -2.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 13 1 0 0 0 0 10 15 2 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 M END > 247 > 360.878 > C12H4Cl6 > 37035 > 6 > 1 2 > 20 1 -0.18 10 0.18 11 -0.15 12 -0.15 13 0.18 14 0.18 15 -0.15 16 -0.15 17 0.18 18 0.18 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.18 9 0.18 > 1 > 2 6 7 9 12 13 16 17 rings 6 8 10 11 14 15 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000090AB00000001 > 511879 > 10149 > 10498660 4 18337106753326245165 11471102 20 16559032709820608016 11725454 13 17414392244109224360 12236239 1 17312822688386978583 12403259 415 18131068229534822545 12500047 106 18411419514347426206 12670546 56 17095519591214123924 13134695 92 16272206397048470200 13140716 1 18118974817975112307 13538477 17 17604149349697198059 13581323 91 18259981587003557751 13965767 371 17535180047498823741 14739800 52 18116989091328359568 15042514 8 18189908693712986555 15219456 202 17703507778639550456 15375358 24 17917703613129699288 16752209 62 18261101998501449727 16945 1 18335984271690701815 17357779 13 16917075417110783576 18186145 218 18060140916285930673 19049666 15 17988369156537364931 19422 9 17313100851965081146 200 152 15123512484210876550 20279233 1 17989213658887866710 20510252 161 18412548691425176297 20600515 1 18265038322784843753 20645476 183 17241049915353756931 20645477 56 18201434826291869369 20645477 70 16630530630991529044 21639500 275 16056586703416193024 22 [...truncated...] > 381.65 9.12 1.82 1.65 0.29 0.5 0.61 -2.28 -0.74 2.14 0.05 -2.12 -0.29 0.85 > 774139 > 2147 > 2 5 10 $$$$ 37036 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 -0.4359 -2.6114 -0.0291 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 0.0814 2.8131 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5838 -2.5086 -0.2347 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3103 2.9488 -0.1679 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0488 0.2813 -0.3075 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9077 0.1368 -2.5529 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4297 0.1204 0.3024 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5305 0.0985 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9173 0.1030 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 -1.0831 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1835 1.3311 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 0.0966 1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6551 0.1154 -1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6618 -1.0318 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5746 1.3824 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3136 0.2009 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0492 0.1211 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9676 0.1025 1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7054 0.1147 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6084 2.2546 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1446 0.1205 -2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 0.0972 2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 18 2 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 M END > 248 > 395.323 > C12H3Cl7 > 37036 > 6 > 1 2 > 20 1 -0.18 10 0.18 11 -0.15 12 0.18 13 -0.15 14 0.18 15 0.18 16 0.18 17 0.18 18 -0.15 19 0.18 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.18 7 -0.18 > 1 > 2 6 8 10 11 14 15 16 rings 6 9 12 13 17 18 19 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000090AC00000001 > 540481 > 10149 > 10366900 7 17917416632331800305 10498660 4 18409163333651079853 11582403 64 16047238539614077337 11796584 16 18271244907585102614 12119455 92 14129052642939094272 12236239 1 17748541537208991840 12390115 104 18057053415402102145 12714826 92 18130519629024926151 12788726 201 17534362311479586706 12916748 109 18409735049216105133 13140716 1 18266740367454287745 13538477 17 18041552628810382267 13911987 19 16557909078005086040 13965767 371 17536874377653006804 14251757 17 17703513198941136034 14386348 63 17561366196797933430 15042514 8 18337111293222734387 15342168 16 15069205492128909486 16752209 62 18262785376499843795 16945 1 18410847755721749797 18186145 218 17917718954684302208 19049666 15 17703513190171820890 19422 9 17821444664342067274 19862831 5 17603581958531159022 200 152 16588014719336605949 20279233 1 17703793630346288974 20510252 161 18343300400935103897 20600515 1 18342453764039415441 20645477 70 16415484805320188732 20871999 31 18341629117280207532 210652 [...truncated...] > 404.1 9.25 2.16 1.75 2.74 0.28 -0.45 -1.18 2.26 -3.59 0.21 2.39 -0.12 -0.05 > 813273 > 2294 > 2 5 10 $$$$ 37123 Mrv0541 06191410013D 30 31 0 0 0 0 999 V2000 7.4516 -0.0472 -0.1230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0914 -1.9209 0.7760 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2063 2.0876 -0.6463 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 2.0354 0.5279 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8908 1.7695 0.4140 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5578 -0.4225 -0.1038 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6788 0.0938 0.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1166 0.1018 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9694 -0.3327 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8667 0.8245 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1779 -1.2642 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2536 0.7746 -0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7200 -1.4644 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 0.8852 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6347 0.5981 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3762 -1.9572 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4518 0.0816 -0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5132 -1.2844 -0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1121 -1.3758 -0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9644 0.9738 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7343 -0.1566 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1779 -1.3433 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2454 -2.4187 -0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0476 1.8029 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 -0.8869 -0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4236 -3.0207 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3368 0.6056 -0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4462 -1.8240 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6994 -2.2649 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4369 1.9300 0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 10 2 0 0 0 0 5 15 2 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 19 1 0 0 0 0 13 23 1 0 0 0 0 14 20 2 0 0 0 0 14 24 1 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 21 2 0 0 0 0 19 29 1 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 M END > 249 > 310.683 > C14H9ClF2N2O2 > 37123 > 8 > 1 8 3 5 7 4 2 6 > 30 1 -0.18 10 0.54 11 0.19 12 0.19 13 -0.15 14 -0.15 15 0.69 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 0.18 22 0.37 23 0.15 24 0.15 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.19 30 0.15 4 -0.57 5 -0.57 6 -0.55 7 -0.49 8 0.09 9 0.12 > 5 > 6 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 6 8 11 12 16 17 18 rings 6 9 13 14 19 20 21 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0000910300000001 > 566021 > 30501 > 10 15 18200582697335101568 10595046 47 18408605855660157668 10638233 991 14548731855269911226 10835480 77 18412818101390827176 10968037 39 18411139147097568959 11089746 13 15791733018661202996 11315181 36 18202004338934356521 11524674 6 16558751243529174695 11719270 70 18342171143087171558 12091667 2 17894352172114736104 12107183 9 17617941331587720570 12166972 35 18187086178486649612 12236239 1 17967531260103497474 12516196 113 18131912667676702840 13288520 33 18412826897873362509 13402501 40 18412826893251763358 13533116 47 16878494654178290872 13668630 136 17275109444065754238 13685833 64 18410859901789387075 1420 363 18202848764122795198 14251718 22 18408885139939582404 14251764 18 18060144254382757619 15183329 4 18260543411659807923 15196674 1 18411419505309026970 15352361 1 18412828001236962873 15788980 27 17967536778656411820 17834072 33 18411419531432089852 17844677 252 18411987970185416936 17857418 61 18409448072861068090 18681886 176 18410007780256560352 194 [...truncated...] > 397.79 17.14 1.89 0.7 13.37 0.04 -0.01 -3.31 -2.17 -1.55 0.11 -0.19 -0.02 0.73 > 850921 > 2196 > 2 5 10 $$$$ 37175 Mrv0541 06191410013D 33 34 0 0 1 0 999 V2000 -1.4105 -0.3032 -2.7265 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.6149 -0.8460 0.5899 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 1.0669 0.4005 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5684 -1.1647 0.2935 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5501 -1.3973 -0.6480 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3054 -0.1873 -0.1685 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1322 -1.3023 0.5036 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1721 -0.3508 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 -0.4124 -1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6955 -0.4424 1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4257 -0.4821 1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2736 -1.6987 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0554 2.1482 -0.2442 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3966 -0.5656 -0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0692 -0.5955 1.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9199 -0.6571 0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6518 -0.6396 0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 3.4237 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1267 4.4063 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6241 -0.1672 -1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9907 -1.3111 1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8412 -2.2889 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 -0.3839 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1141 0.0392 1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8192 -2.2909 -1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2881 2.1387 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 2.1130 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0616 -0.6138 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4634 -0.6625 2.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6022 -0.2451 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3115 3.5536 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4284 5.3113 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3437 4.3277 -1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 16 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 12 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 23 1 0 0 0 0 11 17 2 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 18 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 17 30 1 0 0 0 0 18 19 2 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > 250 > 297.18 > C14H14Cl2N2O > 37175 > 8 > 1 13 14 48 64 57 39 35 54 55 18 29 26 51 30 20 58 15 17 9 19 8 52 59 42 3 31 16 50 49 22 37 7 34 56 62 2 40 23 65 4 38 21 61 36 12 47 45 10 44 27 41 11 63 32 25 46 60 6 33 28 43 5 24 53 > 28 1 -0.18 10 -0.15 11 -0.3 12 0.04 13 0.42 14 -0.15 15 -0.15 16 0.18 17 0.08 18 -0.29 19 -0.3 2 -0.18 23 0.15 24 0.15 25 0.15 28 0.15 29 0.15 3 -0.56 30 0.15 31 0.15 32 0.15 33 0.15 4 0.05 5 -0.57 6 0.42 7 0.26 8 -0.14 9 0.18 > 6 > 5 1 19 hydrophobe 1 3 acceptor 3 4 5 12 cation 5 4 5 11 12 17 rings 6 8 9 10 14 15 16 rings > 19 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000913700000001 > 377601 > 25371 > 10756046 70 17988360489805097605 12119455 92 11239994542685109011 121448 382 10809642436009575161 12236239 1 17632577158540848875 12553582 1 18340193125182801198 12707595 3 18261386767180064874 12788726 201 18045495309745692232 13911987 19 18333450967526657806 17357779 13 18340471288713164524 17980427 23 17846511292357946825 1813 80 18200888304693791996 18785283 64 18044939223134321721 200 152 18040715831747839026 21033648 29 17560505210837944707 21041028 32 18411139130160857949 21061003 4 18334295374801874091 21304303 282 17034679021993741316 23175994 123 18335424556169141433 23419403 2 18041544944892668949 23557571 272 18264776463124058822 23558518 356 17256507639890183951 23559900 14 18337106882391126499 23566358 27 18122625226196005615 23598291 2 17987790938339132167 266924 1 17484791963896702991 314173 85 18412267199009802426 3286 77 18260551168982602527 59554788 281 15338852983900538407 621550 34 18130499752754985402 621550 5 17822015306777081813 6992083 37 1777 [...truncated...] > 378.92 8.7 3.15 1.56 1.34 6.45 0.95 -6.18 -1.66 -3.1 0.08 1.01 -0.37 0.32 > 777656 > 2209 > 2 5 10 $$$$ 37247 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 0.1873 2.7398 -0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1886 -2.7403 -0.0017 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8070 0.0002 0.0013 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2881 -0.0002 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1588 0.0000 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9936 1.2080 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9940 -1.2080 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8569 0.0013 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8555 -0.0014 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3885 1.2082 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3888 -1.2077 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0861 0.0003 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2518 0.0014 -1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2505 -0.0015 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9485 -0.0002 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3293 0.0023 -2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 -0.0025 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9353 2.1489 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9360 -2.1482 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7954 0.0024 -2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7931 -0.0026 2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0346 -0.0003 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 14 2 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 M END > 251 > 257.543 > C12H7Cl3 > 37247 > 4 > 1 > 20 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 -0.15 14 -0.15 15 -0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 6 0.18 7 0.18 8 -0.15 9 -0.15 > 1 > 2 6 4 6 7 10 11 12 rings 6 5 8 9 13 14 15 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000917F00000001 > 435329 > 10149 > 10219947 1 18410295808725448072 104564 63 18267870484344275228 11132069 177 18272362088407056210 11471102 20 18409444773830156661 11578080 2 12542644418458743127 12236239 1 17703791418538234603 124424 183 17749103396166880168 13140716 1 18266455598126735480 13581323 91 15213017159034076233 13862211 1 18410849941818340642 13965767 371 16768212443262947945 14251717 144 18411697690551785559 14911166 2 18411140251537017550 14993402 34 18342454859144617718 15219456 202 17894910689920422627 15309172 13 18409733975469077891 15653759 3 17095242535726923641 15848702 151 17560529387145686382 16945 1 18410855460587065230 17844478 74 17894916217553901789 18175812 5 17603588559953889247 18186145 218 18343300392028573468 19049666 15 17750789935735541879 193761 8 17762900961778747708 200 152 18272081704420539095 20201158 50 18186520981911306667 20279233 1 17749392555114513299 20344682 1 17821444660157909039 204376 136 18336548308735072626 20645477 70 18264759974555056127 20671657 1 [...truncated...] > 314.3 6.73 2.08 1.01 1.78 0 0 0 0 0.82 0 -0.97 0 0 > 655653 > 1717 > 2 5 10 $$$$ 37248 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 -0.3680 1.9641 2.0232 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3680 1.9646 -2.0227 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8690 -1.9446 -1.3529 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8691 -1.9449 1.3525 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7155 0.0280 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7155 0.0280 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 0.8659 1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3021 0.8661 -1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5089 -0.8412 -0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5090 -0.8414 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8891 -0.8725 -0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8891 -0.8726 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6823 0.8346 1.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6823 0.8349 -1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4758 -0.0347 0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4758 -0.0345 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0560 -1.4970 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 -1.4974 1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1558 1.4811 2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1559 1.4815 -2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5499 -0.0483 0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -0.0480 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 M END > 252 > 291.988 > C12H6Cl4 > 37248 > 6 > 1 2 > 20 1 -0.18 10 -0.15 11 0.18 12 0.18 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 7 0.18 8 0.18 9 -0.15 > 1 > 2 6 5 7 9 11 13 15 rings 6 6 8 10 12 14 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000918000000001 > 437754 > 10149 > 10062212 137 18411700967865092075 10610426 29 18338780278199176225 11578080 2 18194370416712973061 11769659 78 18410567392376950598 12236239 1 18410583880756120610 12553582 1 17774163543045688695 13009979 54 18340495486580048354 13083527 12 16412633934909731807 13134695 92 17676204684545217196 13296908 3 16515692134359048258 13296909 8 18057313999066469816 13538477 17 18201165372875872633 13583140 156 16629098981095685090 14115302 16 18339923839639547623 14178342 30 16916801686176437239 14787075 74 17913484920395513344 14817 1 8677295515323068461 15219456 202 16009038314424939364 15375462 189 18341341075409147603 16945 1 18411139129833264645 1813 80 17971769782945016638 18175812 5 15698004019757944621 18186145 218 15285356193530772895 19049666 15 15647049352397189720 200 152 18186516600860093739 20361792 2 17968098581858917942 20600515 1 17560800992150596001 20626108 58 18190158230800927771 20645477 70 17313100847886820370 20671657 53 18113612391532676679 20715346 28 [...truncated...] > 336.75 6.56 2 1.86 0 0.03 0 -4.15 0 0 0 0 0.87 -2.22 > 694731 > 1882 > 2 5 10 $$$$ 37249 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 -0.6767 1.9121 1.7524 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6767 -1.9122 1.7523 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8722 1.7524 1.6342 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8722 -1.7524 1.6341 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5473 -2.0328 -2.1544 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5472 2.0329 -2.1543 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7258 -0.0096 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7258 0.0096 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4797 0.8155 0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 -0.8156 0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 -0.8904 -1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3650 0.8905 -1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8728 0.7598 0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8729 -0.7598 0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7582 -0.9463 -1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7582 0.9462 -1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5122 -0.1212 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5122 0.1212 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7817 -1.5368 -1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7817 1.5370 -1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5988 -0.1675 -0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5987 0.1676 -0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 M END > 253 > 360.878 > C12H4Cl6 > 37249 > 6 > 1 2 > 20 1 -0.18 10 0.18 11 -0.15 12 -0.15 13 0.18 14 0.18 15 0.18 16 0.18 17 -0.15 18 -0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.18 9 0.18 > 1 > 2 6 7 9 11 13 15 17 rings 6 8 10 12 14 16 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000918100000001 > 493567 > 10149 > 10062212 137 18412540990211009507 11578080 2 17977905155916259860 11640471 11 18338533940434810497 12236239 1 18410856555344822348 12390115 104 17173808281573172252 12553582 1 17773594021829221559 12788726 201 18200036273815013063 13009979 54 18340763750311300538 13134695 92 17240751836444598734 13296908 3 15626229034567899022 13538477 17 18272650112792207401 13583140 156 17750809748684039809 13965767 371 17190682077912089256 14178342 30 17774995765567329791 15219456 202 16298107592083979356 15309172 13 17386017199091707248 15342168 16 17460339821274274876 15375358 24 15697707121553486025 15669948 3 18130794464340705101 15842332 3 18410575093263647711 16752209 62 17988348330995554943 16945 1 18266741461758246999 1813 80 17972605386086194894 18186145 218 17967820457093763870 18915476 22 17095528413482839204 19422 9 18410572890051179583 19765921 60 18336282213598594200 200 152 18114729469724334143 204376 136 17315087781763073556 20600515 1 17489016076716904977 20645477 [...truncated...] > 381.65 7.46 2.22 2.19 0 0 0.27 0 0.98 0 -0.16 0 0 -4.09 > 773693 > 2173 > 2 5 10 $$$$ 37419 Mrv0541 06191410013D 42 42 0 0 1 0 999 V2000 -1.3942 0.1214 2.7699 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2678 -0.4784 0.9079 P 0 0 1 0 0 0 0 0 0 0 0 0 0.2506 -0.8449 0.4511 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9462 -1.9486 0.6790 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9346 -2.1716 -0.6942 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8625 -2.6250 -0.1288 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9073 0.4926 -0.2815 N 0 0 2 0 0 0 0 0 0 0 0 0 2.7885 -1.8064 -0.3399 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.2760 0.9946 -0.1602 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5215 2.1836 -1.1025 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2471 -0.1431 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6038 3.3709 -0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2742 0.0349 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 -2.6412 -0.5451 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5308 -0.4184 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 1.3965 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0596 2.3129 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5565 0.4979 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3208 1.8635 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4945 -3.9638 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8073 3.7728 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4582 1.3425 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5603 2.5194 -0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4023 1.8694 -2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7242 0.2246 -1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1949 -0.9407 0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0656 -0.5747 -1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2791 0.2260 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6835 3.7049 0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5579 3.1226 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8790 4.2093 -1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6983 -2.8286 -0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1431 -2.0456 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 1.7937 0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5521 0.1873 -0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1282 2.5668 -0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5635 -3.8026 -0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1237 -4.5693 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3692 -4.5274 -1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2297 3.9629 1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2513 4.1599 -0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7421 4.3366 0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 20 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 M CHG 2 5 -1 8 1 M END > 254 > 332.356 > C13H21N2O4PS > 37419 > 8 > 1 158 86 38 76 78 34 58 160 154 41 111 115 174 165 108 152 12 82 146 104 169 98 121 93 37 122 79 119 124 171 28 120 18 54 26 135 51 167 32 133 47 67 130 30 91 80 163 27 35 89 132 21 125 128 74 75 101 29 96 56 87 9 186 157 95 140 161 151 136 156 139 19 90 83 168 141 84 16 109 117 172 150 31 63 126 166 39 3 33 24 66 159 114 137 143 73 127 2 176 77 183 142 155 81 182 71 62 102 170 103 4 147 148 45 70 68 138 17 162 107 48 64 85 22 11 10 7 123 131 55 23 49 61 99 177 69 36 134 60 180 184 44 129 175 92 13 105 8 14 57 40 42 179 20 43 181 25 185 149 46 116 100 110 118 97 50 178 113 173 15 59 53 106 187 88 5 6 164 72 153 52 65 94 144 145 112 > 21 1 -0.68 13 0.08 14 0.28 15 0.13 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 1.49 21 0.14 25 0.36 3 -0.35 34 0.15 35 0.15 36 0.15 4 -0.55 5 -0.52 6 -0.52 7 -0.9 8 0.91 9 0.27 > 8 > 5 1 12 hydrophobe 1 5 acceptor 1 5 anion 1 6 acceptor 6 13 15 16 17 18 19 rings > 21 > 0 > 2 > 0 > 0 > 0 > 1 > 2 > 0000922B00000001 > 358053 > 25453 > 10608611 8 18336263539096517745 10756046 5 18341047505609716167 11578080 2 17415829443498687617 12553582 1 18052844467547439362 18186145 218 18270116791031529793 19930381 70 18266175024808372165 20344682 6 17690276436046903027 20775438 99 17551182606607396063 21524375 3 17968931977613843985 221357 26 18337667495629527293 22393880 68 18340774857381116580 23419403 2 16460283083907531281 23557571 272 17605563364721523547 23558518 356 18043242646653765905 23559900 14 18342451599412152672 2748010 2 18049169061741391624 2871803 45 17909830169140322558 3060560 45 18049142394515745637 3084891 72 17905885881739258554 350125 39 18052823842866181048 59554788 170 18408605860102798661 74978 22 18341620312586622930 81228 2 17823417274460306761 9709674 26 18411134766304689239 > 406.43 7.03 4.6 1.32 0.34 0.32 -1.19 -0.45 2.15 -1.2 1.47 -0.94 -0.18 0.99 > 789742 > 2489 > 2 5 10 $$$$ 37517 Mrv0541 06191410013D 34 35 0 0 0 0 999 V2000 3.5322 -3.4772 0.8494 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5916 1.1596 -0.9916 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7873 -1.1952 -0.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 2.9325 0.5527 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8812 1.7103 0.1486 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6817 0.9444 0.0691 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5796 0.6783 0.1001 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4889 -0.5306 -0.2427 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1445 2.2599 0.3124 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6248 -0.0125 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 2.0231 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8790 -0.9075 -0.3473 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0878 0.7771 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8788 0.0786 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4374 -1.2574 1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0470 -2.0657 -1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9762 0.8228 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0547 -1.2527 0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3206 -1.8364 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2420 0.2392 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4143 -1.0903 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4975 2.6339 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 2.9356 -0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4394 -0.0489 -0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7897 -1.2652 -0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4969 -1.5262 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8977 -2.1012 1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3464 -0.4103 1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6595 -1.7984 -2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1024 -2.3353 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5014 -2.9537 -0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8616 1.8490 -0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 -1.8431 0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4015 -1.5455 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 10 2 0 0 0 0 4 11 2 0 0 0 0 5 13 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 17 32 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 21 34 1 0 0 0 0 M END > 255 > 330.167 > C13H13Cl2N3O3 > 37517 > 8 > 1 6 4 2 3 5 > 23 1 -0.18 10 0.69 11 0.57 12 0.3 13 0.69 14 0.12 17 -0.15 18 -0.15 19 0.18 2 -0.18 20 0.18 21 -0.15 25 0.37 3 -0.57 32 0.15 33 0.15 34 0.15 4 -0.57 5 -0.57 6 -0.42 7 -0.24 8 -0.73 9 0.36 > 46 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 3 12 15 16 hydrophobe 5 6 7 9 10 11 rings 6 14 17 18 19 20 21 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0000928D00000001 > 48031 > 35522 > 10090160 65 18113058255411049358 11806522 49 18409449197746945044 12107183 9 17689154513242756235 12236239 1 18335424543653634812 12553582 1 18271795848034101654 12596602 18 17131836516145860283 13140716 1 17980471583806523128 13167823 11 18337108969133406019 13544653 18 18335144176382795443 13862211 1 18341327868126431175 14576447 43 18411696616741253422 14767858 380 18263654007992081892 14787075 74 18334015007889893618 15196674 1 18410293571058036360 15342816 4 18341336617375428286 15537594 2 18341898519304568839 17492 89 18193838141906499330 17834072 33 18410012143500065446 18222031 100 17917982897883942797 200 152 18407761434434019409 20028762 73 17702941573634624743 20281475 54 18338794516047625513 20645477 70 18114462275878126498 21054139 6 18409167744841092214 21267235 1 18411709768342719766 221490 88 18336828714333186729 22182313 1 18193530428900776501 22950370 63 18413673495787959899 23402539 116 18342735187307096684 235170 7 16805035207899573183 23559900 14 [...truncated...] > 403.36 12.14 3.07 0.9 6.79 0.77 -0.1 5.51 -2.16 -1.44 0.69 0.3 0.27 -1.58 > 832303 > 2337 > 2 5 10 $$$$ 3758 Mrv0541 06191410013D 30 31 0 0 0 0 999 V2000 0.7497 -2.4962 -0.6046 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2753 -0.4174 0.6303 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6734 -0.1704 -0.5851 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 -1.4852 0.0149 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8313 2.1553 0.1809 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2973 2.2591 -0.4738 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0594 -0.0212 -1.0112 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0302 0.0412 0.1734 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1029 0.9558 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4077 0.8637 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1075 -1.4581 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9514 -1.2526 0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 1.2421 1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1034 -0.3632 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8503 -2.8115 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7696 2.9586 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1545 0.8751 -1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3227 -0.8723 -1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0471 0.1423 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7389 -1.2570 1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1186 -2.1302 0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0021 -1.3630 1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7958 1.1482 1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7438 2.1756 0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5286 1.3301 1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7519 2.4643 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8933 -2.7697 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2625 -3.3523 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7859 -3.3564 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8411 4.0367 -0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 14 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 256 > 222.2438 > C10H14N4O2 > 3758 > 6 > 1 2 > 15 1 -0.57 10 -0.24 11 0.69 14 0.71 15 0.3 16 0.04 2 -0.57 26 0.27 3 -0.42 30 0.15 4 -0.42 5 0.03 6 -0.57 7 0.3 9 0.29 > 2 > 7 1 1 acceptor 1 2 acceptor 1 5 donor 3 5 6 16 cation 3 8 12 13 hydrophobe 5 5 6 9 10 16 rings 6 3 4 9 10 11 14 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00000EAE00000001 > 246505 > 35635 > 10967382 1 18338521961786352519 12382932 28 18196649811901778408 12423570 1 11092286107565218894 13140716 1 18195255635632028443 13172582 1 18339370767662319059 13380535 76 17977656511790281533 15076042 46 18335974264796521970 15852999 172 17536856798419903549 16945 1 18411144627491572055 17804303 29 18267304231993364046 193761 8 17761218717578328039 20510252 161 18270684168938127344 20559304 39 17689722277828336911 20645477 70 17403743744941949095 20871998 184 18410855421521117356 21501502 16 18122626046154716886 21650355 55 18264753515034486562 22445834 79 18041551439273493522 2334 1 17835249213386050975 23388829 49 17407947147386105462 23402539 116 18341598305427445015 23419403 2 17470405949015703509 23463225 33 18335423490700799338 2748010 2 18196943385759163919 2897 32 16680909475907239485 5255222 1 17255132142438479109 58807428 26 17976255742587451067 7364860 26 17476649049042103053 81228 2 18411145727119224705 > 297.61 4.2 3.16 0.9 1.46 0.39 0.03 -0.85 1.37 -1.39 -0.11 0.46 -0.05 0.12 > 631004 > 167 > 2 5 10 $$$$ 37766 Mrv0541 06191410013D 31 34 0 0 0 0 999 V2000 2.0843 3.0135 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5188 0.4205 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2873 -0.7554 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 -0.6604 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9607 0.3255 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3386 0.6171 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5703 -0.9519 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1535 1.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3851 -1.9945 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5431 1.7579 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7747 -2.0929 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6110 -1.7737 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8426 1.4389 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7383 0.7525 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 -1.0872 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0019 -1.6297 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2334 1.2950 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5661 -0.3647 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7978 0.0299 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 2.5955 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1601 -2.9348 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2229 -3.0849 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 -2.7923 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4643 2.4577 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.7204 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4304 -2.0736 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6376 -2.5103 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8691 2.1756 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6453 -0.2464 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8768 -0.0890 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8904 3.0227 -0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 31 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 12 2 0 0 0 0 5 7 1 0 0 0 0 5 13 2 0 0 0 0 6 10 1 0 0 0 0 6 14 2 0 0 0 0 7 11 1 0 0 0 0 7 15 2 0 0 0 0 8 10 2 0 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 9 21 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 23 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 0 0 0 0 15 19 1 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 16 27 1 0 0 0 0 17 19 2 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > 257 > 244.2873 > C18H12O > 37766 > 4 > 1 > 25 1 -0.53 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 30 0.15 31 0.45 8 -0.15 9 -0.15 > 0 > 5 1 1 donor 6 2 3 4 6 8 10 rings 6 2 3 5 7 9 11 rings 6 4 6 12 14 16 18 rings 6 5 7 13 15 17 19 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0000938600000001 > 737499 > 25441 > 10062212 137 18201432588941183159 10411042 1 16681473985825871791 10608611 8 18338515351921517057 10616163 171 18268151044276576767 10906281 52 18337690658624985402 10967382 1 18338798914109752838 11132069 177 18411132511357226930 11471102 20 18410571790602602006 11578080 2 16986299745482212923 11680986 33 18263648531417967203 116883 192 18127137372903058790 12011746 2 18410856529617301366 12236239 1 17846778499436988061 12251169 10 18411136952290022903 12403259 226 18408880741988510637 12403260 363 18412821396088847645 13140716 1 18265889345006067744 13221675 6 18408602565140247987 13862211 1 18338511950212797866 14115302 16 18113629992593401398 14178342 30 17907843351992265674 14790565 3 18122634859438969776 14866123 147 17262447197677663506 15099037 51 18410573963929965311 15196674 1 18410573980867085319 15442244 35 18411419501024394856 15536298 74 18342455962951167216 1601671 61 18411421687590087908 16945 1 18194682794010201958 17349148 13 18060417997669359495 174 [...truncated...] > 385.14 8.65 2.46 0.61 1.63 0.54 0 -0.44 0 -0.69 0 0.01 -0.01 0 > 885856 > 1993 > 2 5 10 $$$$ 37803 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 0.0574 -2.7988 0.0723 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0046 0.1957 -2.5400 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7225 2.2507 0.1297 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4824 -0.0957 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 0.1130 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0377 -1.3740 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3123 1.0254 0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7145 0.2561 -0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5683 0.1685 1.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6976 0.8681 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4230 -1.5312 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0921 0.4548 -0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 0.3672 1.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 -0.4101 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7079 0.5105 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8840 2.0252 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9916 0.0586 2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8723 -2.5202 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7010 0.5682 -1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4255 0.4102 2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3307 -0.5478 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7805 0.6651 0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 8 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 16 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 M END > 258 > 257.543 > C12H7Cl3 > 37803 > 4 > 1 2 > 20 1 -0.18 10 0.18 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 6 0.18 7 -0.15 8 0.18 9 -0.15 > 1 > 2 6 4 6 7 10 11 14 rings 6 5 8 9 12 13 15 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000093AB00000001 > 430773 > 10149 > 10608611 8 18114458968278509413 11132069 177 17167860881001095997 11725454 13 16809497073018148197 12119455 92 18114168761590756576 12236239 1 17704069564614675577 12491281 212 17131843087471845688 13538477 17 17274525586285180791 13581323 91 15140960651438394369 14817 1 17478928280922937919 15219456 202 17967814929143864609 15279307 12 17704065175111010055 15309172 13 18408042922337849546 15342168 16 18263932196723062468 15669948 3 16558740252222352405 15775835 57 17988926681947435793 16752209 62 16342837877608555485 16945 1 18339364041632952178 17844478 74 17749393624350315037 1813 80 17699580147660868190 18175812 5 17821734922489870863 18186145 218 18342742909842878468 19049666 15 17315905581568159088 19422 9 17775565321174956711 19873495 37 17703795846385824903 20279233 1 17748545930992151977 204376 136 18337111284421251200 20645476 183 17632573881380309277 20645477 70 18265325127916163071 20715346 28 17894353280274229776 21061003 4 18047196258602649154 21486144 2 [...truncated...] > 314.3 5.95 2 1.51 0.6 1.09 0.79 -2.88 -0.88 1.9 -0.12 -1.43 -0.24 0.04 > 655761 > 1732 > 2 5 10 $$$$ 38016 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 0.2135 0.5301 2.7410 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1026 -2.4506 0.3151 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5347 2.9191 -0.4877 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5185 -0.6085 -2.4371 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2593 -2.0760 -0.0269 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9643 -0.3390 0.4450 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4850 0.0982 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9516 0.2356 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1084 0.2150 1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2459 -0.1563 -1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7867 -0.8803 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5068 1.4935 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6302 -0.2942 -0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4928 0.0772 1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1667 -0.7391 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8869 1.6345 -0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2536 -0.1774 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7169 0.5183 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7611 -0.2475 -2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9785 0.1683 2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3326 2.6068 -0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7901 0.6471 -0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 15 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 M END > 259 > 360.878 > C12H4Cl6 > 38016 > 6 > 1 2 > 20 1 -0.18 10 -0.15 11 0.18 12 0.18 13 0.18 14 -0.15 15 0.18 16 -0.15 17 0.18 18 -0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.18 9 0.18 > 1 > 2 6 7 9 10 13 14 17 rings 6 8 11 12 15 16 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000948000000001 > 504868 > 10149 > 11582403 64 16186560930571435177 11640471 11 17169552891688628437 12236239 1 17385720275027949141 12553582 1 18262243338868826275 13009979 54 17605533479985436266 13140716 1 18336548326400368601 13538477 17 17895741920674091625 13581323 91 18334565841761678290 13583140 156 17911480326409727034 13965767 371 17030780114927938396 14115302 16 17241321503236468483 15219456 202 17774997998796998360 15375462 175 18336259063998798531 16752209 62 18114726218940649071 16945 1 18410017606519104741 18186145 218 18130795494789841180 18785283 64 17344333704039570272 19049666 15 17845654724816289955 192875 21 16877663457220266860 19422 9 17458062659783947987 19862831 5 17385441024802190903 200 152 16515397465237405949 20510252 161 18412542081074790969 20600515 1 18411693262367261085 20645476 183 17167855362100106491 20645477 70 16414914128404201244 20871999 31 18336558182653649759 22112679 90 17967250875494826157 23175994 123 17346880044030705432 23402539 116 18409156710405249670 23 [...truncated...] > 381.65 7.49 2.15 1.8 2.38 0.49 0.51 -2.69 -1.52 -2.39 -0.29 1.84 0.09 0.66 > 774754 > 2155 > 2 5 10 $$$$ 38033 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 -0.3502 -2.8113 0.2222 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8443 2.3528 -0.0136 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9736 0.6736 1.9838 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 -0.1125 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7357 0.0323 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2827 -1.3565 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4867 1.0343 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 0.2561 0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2774 -0.0504 -1.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8664 0.9379 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6624 -1.4530 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9441 0.3972 0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6524 0.0908 -1.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4543 -0.3057 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4858 0.3144 -0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0334 2.0078 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1489 0.3211 1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6419 -0.2244 -2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1368 -2.4142 0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0741 0.0263 -2.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5281 -0.3959 0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5554 0.4224 -0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 10 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 M END > 260 > 257.543 > C12H7Cl3 > 38033 > 4 > 1 6 4 3 2 5 > 20 1 -0.18 10 0.18 11 -0.15 12 0.18 13 -0.15 14 -0.15 15 -0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 6 0.18 7 -0.15 8 -0.15 9 -0.15 > 1 > 2 6 4 6 7 10 11 14 rings 6 5 8 9 12 13 15 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000949100000001 > 418086 > 10149 > 10608611 8 18131351924993853064 11132069 177 18334011666574252669 11725454 13 17415244357036090888 12119455 92 17060327544530131368 12236239 1 17458626747813765500 12500047 106 18412829088222508486 12788726 201 17535202351163700555 13538477 17 17750801136588633442 13571099 52 18131062714738467413 13581323 91 18334575788742437946 14144814 61 17822014237008244036 14178342 30 18334292059082028851 15219456 202 17704357688295699380 15279308 16 17775281681476797552 15375358 24 17917704703988290392 15669948 3 18117003379950641990 15775835 57 18113907034968761321 15852999 172 18273221880403392334 16752209 62 18335143132769370839 16945 1 18337397157154491423 17357990 137 17749404649510206628 18186145 218 17988655059730898353 19049666 15 17988376861888106974 19422 9 17385726927921845314 200 152 16081358700521835339 20279233 1 17917713508665621542 20510252 161 18341905125032478169 20645464 45 18131067173009570259 20645476 183 17386579096699519975 20645477 70 16559038155680994716 [...truncated...] > 314.3 7.01 2.03 1.39 0.65 0.91 0.07 -3.41 -1.53 -2.28 -0.27 2.02 -0.21 0.54 > 654501 > 1735 > 2 5 10 $$$$ 38038 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 -3.5360 -2.6828 0.2861 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5348 2.6835 -0.2885 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3755 0.0005 -0.0020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5821 -0.0001 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8648 -0.0004 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2794 1.2010 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2800 -1.2011 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 1.1041 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 -1.1049 -0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6749 -1.2009 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6743 1.2013 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9571 1.1043 0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9571 -1.1047 -0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3720 0.0003 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6545 -0.0001 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 2.1499 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7665 -2.1502 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0633 1.9732 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0632 -1.9739 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4881 1.9690 0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4879 -1.9691 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4599 0.0005 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 10 2 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > 261 > 257.543 > C12H7Cl3 > 38038 > 4 > 1 2 > 20 1 -0.18 10 0.18 11 0.18 12 -0.15 13 -0.15 14 -0.15 15 0.18 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > 1 > 2 6 4 6 7 10 11 14 rings 6 5 8 9 12 13 15 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000949600000001 > 424478 > 10149 > 10608611 8 18413384345520438800 10616163 171 18410857676395187758 10680689 15 18335147496170917354 10912923 1 17676485060590522320 12032990 46 18340490074704789010 12403259 226 18198617924688190273 12403259 415 18131347553334292008 12500047 106 18337105666361402389 13214271 11 18342171167906805684 13296908 3 18342178877341583134 13675066 3 18060133267576800506 13760787 19 18187365390030841082 14508225 48 18265320885000009101 15196674 1 18412263935172143846 15219456 202 18343585118353536470 15309172 13 16988849401135255614 15375358 24 18201153252741894444 15420108 30 14317388672371021344 15653759 3 18409730672818309066 16945 1 18408040710899079939 18186145 218 18129951069870388608 19026448 5 17748827419386462212 1986462 14 18408041822889525302 200 152 17418087724301905775 20279233 1 18343304747172955878 20510252 161 18341896260473303793 20645477 56 18336829693512377213 20645477 70 17274544196494681854 21065198 57 18411135814529864880 21065201 7 18408881828678176442 212 [...truncated...] > 314.3 8.78 2.35 0.7 6.84 0 0 0 -0.01 -3.66 0 0.1 0 0.77 > 65466 > 1726 > 2 5 10 $$$$ 38213 Mrv0541 06191410013D 22 24 0 0 0 0 999 V2000 -5.3967 -0.8534 0.0002 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.3970 0.8535 0.0005 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 -1.4112 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2106 1.4113 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2518 -0.5179 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2518 0.5179 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 -0.8609 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0461 0.8609 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5474 -1.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5473 1.0337 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1344 -1.7325 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1344 1.7325 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6373 -0.1629 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.1628 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4312 -1.2179 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4312 1.2179 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6982 -2.1106 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6982 2.1105 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9815 -2.8081 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9814 2.8081 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 -1.9070 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2719 1.9071 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 M END > 262 > 341.983 > C12H6Br2O2 > 38213 > 4 > 1 > 22 1 -0.11 10 -0.15 11 -0.15 12 -0.15 13 0.11 14 0.11 15 -0.15 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.11 20 0.15 21 0.15 22 0.15 3 -0.17 4 -0.17 5 0.08 6 0.08 7 0.08 8 0.08 9 -0.15 > 4 > 7 1 1 hydrophobe 1 2 hydrophobe 1 3 acceptor 1 4 acceptor 6 3 4 5 6 7 8 rings 6 5 8 9 12 13 16 rings 6 6 7 10 11 14 15 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000954500000001 > 446125 > 35598 > 10608611 8 18338231574768690588 10967382 1 18410575106137934886 11132069 177 18410007719594183592 11471102 20 18410853257105461574 11806522 49 18408885152861472567 12032990 46 18411422778306078679 13140716 1 18050568739774005601 13380535 76 18408605868291994954 13862211 1 18410851092584648431 14144814 61 18410856520985084042 14325111 11 18410575046071852160 15196674 1 18410575041713405957 15442244 35 18050567344189449418 15536298 74 18342176627205871022 16945 1 18338517550754693126 17802600 8 18410852170262568233 18186145 218 18042124275893353366 18522853 276 18411418414461076449 200 152 18273491278359009389 20510252 161 18272371923550088905 20645477 70 18342177713748649382 21267235 1 18411145731235162254 21501502 16 18338517417610713537 23402539 116 18410848902098456823 23402655 69 18341889654333528517 23463225 33 18336547131570901868 23557571 272 18131639979812657117 23559900 14 18053095125980768490 26918003 58 17967533510439611403 2748010 2 18338798909767286991 287 [...truncated...] > 329.42 10.16 1.74 0.62 0 0 0 0 0 0 0 0 0 0 > 706482 > 1898 > 2 5 10 $$$$ 38479 Mrv0541 06191410013D 39 39 0 0 0 0 999 V2000 -1.8280 3.0913 -0.0652 O 0 5 0 0 0 0 0 0 0 0 0 0 0.2835 2.6709 -0.4937 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -3.5767 -0.4360 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8095 -1.9591 -0.7528 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 0.4236 -0.6573 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8838 2.2905 -0.2504 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6474 -2.3594 -0.5095 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1808 0.6952 0.3698 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5875 0.4451 -0.1934 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9192 -0.2059 1.5863 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0871 -0.0182 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1485 0.8907 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3827 -1.3971 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4416 0.4425 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9006 1.3127 -1.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9055 0.0370 2.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7051 -0.9255 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758 -1.8451 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5556 1.4191 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0806 -1.4317 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1198 1.7390 0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3355 0.6921 0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7540 -0.6033 -0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9837 -1.2726 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9201 -0.0108 1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2455 1.0405 -1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 1.0219 -2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7162 2.3706 -1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9548 1.2033 -1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9057 -0.3340 2.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9742 1.1015 2.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 -0.4930 3.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9047 -2.9067 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3866 2.0334 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7528 2.0148 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5183 0.9410 0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1096 -2.5273 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4232 -1.0930 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7849 -1.1148 -0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 26 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 9 15 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 16 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 M CHG 4 1 -1 3 -1 6 1 7 1 M END > 263 > 281.3077 > C13H19N3O4 > 38479 > 8 > 1 2 > 18 1 -0.52 11 0.1 12 0.13 13 0.13 14 -0.14 17 -0.14 18 -0.15 19 0.14 2 -0.52 20 0.14 26 0.4 3 -0.52 33 0.15 4 -0.52 5 -0.87 6 0.91 7 0.91 8 0.37 > 6 > 11 1 1 acceptor 1 1 anion 1 15 hydrophobe 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 cation 1 5 donor 6 11 12 13 14 17 18 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000964F00000001 > 1041697 > 55984 > 10498660 4 18409453587150826389 10764073 3 11110752096280017444 10967382 1 18267029538310785799 11680986 33 17980190890397834871 12236239 1 17822290240729557996 12382932 28 18409164385939146881 12553582 1 18265892647836093411 13140716 1 18193851344835998787 13583140 156 16515971350494723749 14178342 30 18341611504114977875 14251745 187 18272378555121719678 14787075 74 16883871510102404962 14790565 3 18194704746031969141 15309172 13 18412269462172685155 15375462 175 18412543227978609056 15375462 189 17895468262332040728 15852999 172 17614520832154337556 16752209 62 18339068388995291991 16945 1 18342169020623585039 18186145 218 17131834304232278314 193761 8 18122631552471628095 19591789 44 18267033927561575558 19765921 60 17099745203879478916 20028762 73 17770230671663650967 20510252 161 18271813448826093233 20511035 2 17767389202307714422 20905425 154 18270688549651801567 21501502 16 18268150859756233871 22112679 90 17976235144272543090 2334 1 18411704262141983279 2336 [...truncated...] > 373.17 6.04 3.1 1.35 0.27 0.26 -1.03 -0.86 -0.68 -1.23 0.82 1.89 0.1 -0.33 > 774152 > 2135 > 2 5 10 $$$$ 38779 Mrv0541 06191410013D 33 33 0 0 1 0 999 V2000 -5.8775 -0.7625 -0.7999 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 2.4512 1.8018 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8716 1.1171 0.3216 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1382 0.2030 -0.4445 P 0 0 2 0 0 0 0 0 0 0 0 0 -0.1585 0.8798 0.2539 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0760 -1.3455 0.0474 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1209 0.3312 -1.9462 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2486 0.2296 -0.4335 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5788 0.8011 0.0445 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7504 0.0589 -0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4615 0.5236 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0834 -1.6540 1.4305 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5052 1.1723 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7247 -0.5057 -0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0182 -3.1568 1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8231 0.7885 0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0428 -0.8894 -1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0920 -0.2424 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1650 0.3125 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1691 -0.8298 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6550 1.8634 -0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6577 0.7249 1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7277 0.1397 -1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6973 0.4799 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7303 -1.0025 -0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9999 -1.2728 1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2243 -1.1846 1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9517 -1.0407 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 -3.4308 2.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1113 -3.5578 1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 -3.6381 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6409 1.2938 0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2359 -1.6939 -1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 18 2 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 M END > 264 > 373.631 > C11H15BrClO3PS > 38779 > 8 > 1 45 51 230 137 240 20 172 158 89 130 96 226 31 216 133 193 214 215 227 34 164 242 178 177 218 197 220 217 201 154 187 74 165 122 24 140 118 239 209 92 152 79 171 196 110 139 160 32 200 241 8 141 155 12 131 249 136 231 234 16 35 124 132 107 153 170 80 213 29 212 143 86 48 176 251 148 46 235 93 192 202 84 4 228 108 83 62 198 208 105 147 121 112 203 166 3 82 157 134 163 194 159 81 180 248 91 117 94 237 199 63 103 189 19 99 224 191 156 13 151 246 61 190 38 76 206 138 123 188 100 116 50 247 98 222 115 25 150 127 183 142 135 23 210 28 161 223 113 128 181 229 40 11 64 162 219 207 106 238 129 174 14 179 185 149 75 167 72 244 146 18 71 125 182 60 243 145 49 109 15 37 42 225 59 56 7 9 58 101 65 205 57 53 111 169 33 221 67 47 69 233 10 211 39 168 66 245 236 36 114 144 30 73 232 204 126 70 104 119 6 90 17 195 22 43 102 2 5 77 68 21 55 88 78 120 52 175 173 54 87 184 85 186 250 27 97 26 41 95 44 > 18 1 -0.11 11 0.08 12 0.28 13 0.18 14 -0.15 16 -0.15 17 -0.15 18 0.11 2 -0.18 28 0.15 3 -0.48 32 0.15 33 0.15 4 1.49 5 -0.35 6 -0.55 7 -0.7 8 0.23 > 7 > 4 1 1 hydrophobe 1 10 hydrophobe 1 7 acceptor 6 11 13 14 16 17 18 rings > 18 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000977B00000001 > 214789 > 20297 > 10366900 7 18335135401611869849 11578080 2 17825380778483352588 12107183 9 17481156604998900858 12236239 1 18411417301980098885 12788726 201 18131066001227134899 13288520 33 17847062207643926437 14251764 18 18413106165906841452 200 152 18409725175671724269 204376 136 17894634772858226970 21054139 6 18261386810520537175 21267235 1 18059296560597482405 2297311 6 17489593376134793553 23402539 116 17989485233949324293 23419403 2 17197985484977927122 23557571 272 17418099814556177337 23559900 14 17489862735288324201 23598291 2 18196370316799574107 266924 1 18340483361871209769 474 4 18261115188098128328 57003041 33 17749104491552417276 59755656 215 18344146986191698422 59755656 520 18261668263705971959 7495541 125 14907609177040640988 > 368.33 12.45 2.16 1.48 11.17 0.73 -0.32 -0.68 4.04 -0.42 -1.8 -0.19 0.35 -1.65 > 682366 > 2373 > 2 5 10 $$$$ 38884 Mrv0541 06191410013D 45 45 0 0 0 0 999 V2000 0.0391 -2.4640 -0.0371 S 0 0 2 0 0 0 0 0 0 0 0 0 0.6268 -0.9660 0.2589 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4213 -2.5102 -1.4142 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8652 -2.8216 1.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7679 2.3607 0.2441 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4645 -0.0174 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4462 -3.4759 0.0888 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.5815 0.9605 -0.2619 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8687 1.5419 0.8056 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6758 1.7764 -0.4732 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3975 1.3882 0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1696 1.8947 -0.1715 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4470 2.4656 0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 0.1606 0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9816 2.0873 -1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2032 1.1087 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0575 3.8462 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1868 -0.3058 -0.5321 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9525 -3.7197 1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5519 -3.1751 -0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6768 -0.1351 -0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2380 0.6424 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0458 2.3523 1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3327 2.6833 -0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5120 0.9448 -1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3470 2.7412 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5187 0.9915 0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6787 2.9991 -1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0463 2.1708 -1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8519 1.2397 -2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7502 4.5781 0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 4.1266 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4302 3.9345 1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1364 1.8087 -0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7405 -0.7601 -1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0315 -0.9917 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1608 -4.1399 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3206 -2.7900 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 -4.4482 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 -3.0925 -1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0555 -2.2447 -0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2805 -3.9917 -0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1452 -1.1023 -0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8731 0.5283 -1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1615 0.2978 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 2 14 1 0 0 0 0 5 13 1 0 0 0 0 5 16 2 0 0 0 0 6 14 2 0 0 0 0 6 16 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 17 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 M END > 265 > 316.42 > C13H24N4O3S > 38884 > 8 > 1 77 35 72 83 34 86 43 53 96 90 42 50 58 54 31 106 25 11 103 29 20 79 62 87 46 104 2 59 38 13 84 24 9 63 93 100 36 19 80 107 99 41 60 56 98 69 74 73 68 89 7 27 70 52 33 82 18 95 88 92 94 91 30 61 78 28 85 65 75 101 47 26 37 39 6 14 57 71 8 21 45 102 48 44 16 81 12 105 4 97 76 51 66 22 10 40 15 3 49 64 17 67 55 32 5 23 > 18 1 1.62 11 -0.14 13 0.17 14 0.39 16 0.72 17 0.14 18 0.37 19 0.36 2 -0.27 20 0.36 3 -0.65 34 0.4 4 -0.65 5 -0.62 6 -0.62 7 -0.85 8 -0.87 9 0.14 > 8 > 7 1 15 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 8 donor 4 5 6 8 16 cation 6 5 6 11 13 14 16 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 000097E400000001 > 392751 > 3554 > 10693767 8 17988635303134811631 12553582 1 17980760429453632467 13083527 12 18192697965126853691 13140716 1 18195787773268522442 13257819 37 18116729593133839364 14251757 5 17760104191051068020 14790565 3 18339651156335122729 15420108 30 17985579794860854011 16752209 62 17977938309169114274 19591789 44 17978508960056796059 20028762 73 17768810115498631031 20600515 1 17034681207794270809 20645476 183 17896882251681812588 20645477 70 18339343190552901183 20871999 31 18050569848340187908 20905425 154 18128535959882675724 21452121 199 18195229032604506081 23366157 5 18044098951616594816 23419403 2 17608976068013830251 23557571 272 16978985403144561830 23558518 356 17977668610766201025 23559900 14 18052522284342864953 25147074 1 18058167216327932649 266924 87 18338798914231864917 2748010 2 17619621823268013873 283562 15 18343309162405631144 3060560 45 18267008622131719333 3084891 72 18340768260047956248 3178227 256 18266468783623989593 3759504 43 18042403719192049956 43471 [...truncated...] > 398.49 7.53 5.42 1.12 4.1 4.19 -0.06 -3.88 -3.94 -3.99 1.21 -0.6 0.42 -0.82 > 777994 > 243 > 2 5 10 $$$$ 39040 Mrv0541 06191410013D 20 22 0 0 0 0 999 V2000 -0.7151 -2.2739 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9714 0.2972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9763 -0.5932 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0841 0.7999 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4047 0.1531 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7404 -1.2119 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3456 1.1627 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6972 -0.8498 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0696 -1.5946 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6860 0.7729 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8644 1.3134 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0178 2.6138 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0443 -0.5896 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3607 -2.6395 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4803 1.5160 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6337 2.3673 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4539 2.8834 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9227 3.2322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4534 2.8838 -0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0964 -0.8638 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 11 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 M END > 266 > 189.237 > C9H7N3S > 39040 > 4 > 1 > 17 1 -0.16 10 -0.15 11 0.04 12 0.14 13 -0.15 14 0.15 15 0.15 16 0.15 2 0.33 20 0.15 3 -0.34 4 -0.34 5 -0.02 6 0.1 7 -0.14 8 0.24 9 -0.15 > 0 > 5 3 2 3 8 cation 3 2 4 11 cation 5 1 2 5 6 8 rings 5 2 3 4 8 11 rings 6 5 6 7 9 10 13 rings > 13 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000988000000001 > 356273 > 28151 > 10608611 8 18409726278988001117 10967382 1 18410573963734740870 11471102 20 18410570648457844893 12032990 46 18339369560892891222 12382932 28 18411693262635435600 12696612 119 18409735083612649876 13140716 1 18050286173896707394 13380535 76 18410852209001838786 14144814 61 18410855455833201170 14325111 11 18410855460159842785 14648413 74 18264772232338646448 14993402 34 18411699859446888702 15775835 57 18408611365491158404 16945 1 18338517563750527206 17990270 104 18411138056350072410 193761 8 18050567640426037702 19973954 147 18266179624254102818 20201158 50 18410291384909347570 20511035 2 18128812126443215230 21501502 16 18266458904534375118 2334 1 18338516339642506918 23402539 116 18271512101346751974 23402655 69 18269260289022815429 23463225 33 18336263427706806538 23552423 10 18191866944763148710 23559900 14 18342749529352930612 25 1 17973431119091535397 2748010 2 18338797788844145710 5084963 1 18202282519692113571 528886 8 18339074891549449794 53812653 166 18342 [...truncated...] > 256.44 4.28 2.41 0.6 0.79 0.3 0 0.18 0 -0.35 0 -0.04 -0.02 0 > 562727 > 1417 > 2 5 10 $$$$ 39230 Mrv0541 06191410013D 31 32 0 0 0 0 999 V2000 3.1225 0.9101 -2.6579 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 -1.9981 1.2174 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3623 1.8629 -0.4159 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9941 -2.3289 0.3533 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6071 -1.7554 -1.7901 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7097 1.3456 1.0016 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.3600 -0.6658 0.1831 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9603 0.4808 0.4917 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7184 -0.1084 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0637 1.5189 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.8149 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3874 0.2436 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8163 2.4421 0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1471 2.0900 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3396 0.9515 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1532 -1.4504 -0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2103 0.4415 -1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4138 0.5737 1.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1854 -0.4748 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3889 -0.3424 1.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2747 -0.8667 0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3861 -3.6847 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2804 -0.4820 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4698 3.4366 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7999 2.8382 1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7385 0.9821 2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8769 -0.8845 -1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 -0.6371 2.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4524 -3.7325 -0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2038 -4.2586 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7882 -4.1115 -0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 21 1 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 22 1 0 0 0 0 5 16 2 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 23 1 0 0 0 0 13 14 2 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 21 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 22 31 1 0 0 0 0 M CHG 2 6 -1 8 1 M END > 267 > 342.131 > C14H9Cl2NO5 > 39230 > 8 > 1 15 23 14 11 18 2 5 10 6 12 24 16 9 3 8 22 13 17 4 7 21 19 20 > 28 1 -0.18 10 0.08 11 0.13 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 0.63 17 0.18 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 0.18 22 0.28 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.17 4 -0.43 5 -0.57 6 -0.52 7 -0.52 8 0.91 9 0.09 > 5 > 7 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 6 15 17 18 19 20 21 rings 6 9 10 11 12 13 14 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000993E00000001 > 814216 > 35605 > 10366900 7 17203323408093997896 12236239 1 18113907026753477132 12346177 29 18201708570506853965 12363563 72 18127682936364869718 12403259 327 17845924152910804722 12553582 1 18334568040943104888 12633257 1 17775277249376334624 12788726 201 18270133339414447208 13004483 165 16627116780389047951 13140716 1 18270678778585313761 13551218 46 18267864978048437474 13726171 33 17910993366807096044 13911987 19 15069778205329146274 14022347 108 18200052684257258284 16752209 62 18337097965664726453 17349148 13 18272652385352068789 17804303 29 18272934920568912584 17977361 122 18409441471111348603 1813 80 17532660027657387598 18186145 218 11963927296316543628 19049666 15 16771839745118813908 20281475 54 18261670488514205710 20291156 8 18335700602090931674 20600515 1 18202284697225449112 20645477 70 16588031203954006844 21713013 43 15791737403400702242 23366157 5 18049441736251459029 23559900 14 17917724499893718388 23728640 28 18342174466737380379 238 59 15430579749773623554 283 [...truncated...] > 422.16 9.7 2.9 1.59 3.69 2.15 0.8 3.74 -2.22 -2.17 -0.12 1.6 -0.16 -2.13 > 896012 > 2377 > 2 5 10 $$$$ 39327 Mrv0541 06191410013D 35 36 0 0 0 0 999 V2000 1.9110 2.0355 2.6388 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8314 -1.5376 -1.7356 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9130 -0.3121 -0.3099 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7896 -2.0417 0.3793 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1413 2.2068 0.2148 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7687 -1.4739 1.0311 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6736 0.3403 -1.1852 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.0245 -1.3688 0.0299 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8089 -0.2516 -0.4966 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0864 1.5923 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5509 -0.2594 0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2585 1.4399 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3132 0.3596 0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5415 0.3647 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5273 -0.1428 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0568 2.2262 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2944 1.6074 -0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 1.2743 1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4845 0.8141 -1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3012 0.4829 0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6189 0.0229 -1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9062 -2.5405 0.6425 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7399 -0.9889 -0.4880 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6581 -3.8495 0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5588 -0.1213 1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8652 3.1936 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0400 2.1254 -1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7937 0.9407 -1.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0130 0.3497 1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7789 -0.4544 -2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5608 -2.4121 -0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0355 -2.5536 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0139 -4.6936 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0320 -3.9924 1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5293 -3.8550 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 9 14 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 25 1 0 0 0 0 14 17 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 15 23 1 0 0 0 0 16 17 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 22 24 1 0 0 0 0 22 31 1 0 0 0 0 22 32 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 M CHG 2 7 -1 9 1 M END > 268 > 361.7 > C15H11ClF3NO4 > 39327 > 8 > 1 2 12 27 25 10 7 5 22 16 9 11 3 6 20 4 13 19 18 15 14 8 24 23 21 17 26 > 29 1 -0.18 10 0.08 11 0.08 12 0.08 13 -0.15 14 0.13 15 -0.14 16 -0.15 17 -0.15 18 0.18 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 0.28 23 1.16 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.34 30 0.15 4 -0.34 5 -0.17 6 -0.36 7 -0.52 8 -0.52 9 0.91 > 6 > 7 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 6 10 11 13 14 16 17 rings 6 12 15 18 19 20 21 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000999F00000001 > 768399 > 35627 > 10366900 7 18202286896363995468 11796584 16 18194680367833669372 12236239 1 16660357074012093896 12363563 72 17774729679643056820 12555020 224 18335415773283170999 12596602 18 14405175171402858302 12633257 1 16988570142366755742 13402501 40 18413672409008662687 13533116 47 17917710262087220409 13544592 145 18412539942539682753 13544653 18 17846504682318680192 14294032 229 17606670324599019677 14341114 176 11743841361247075692 14386348 63 18342176691224231048 15163728 17 15865737719201373223 15840311 113 11748039194333304743 15961568 22 9943513142129781818 16752209 62 18040704854038231809 1813 80 16415493631747669208 19862831 5 16588029021509461096 200 152 17346311575086642861 20028762 73 16702007703948168838 20403669 9 18342181050732263086 20645476 183 16225766337558858337 21307412 95 18411986849457487615 21781051 124 17822299020165210659 23557571 272 18120083133679339913 23559900 14 18337104669744717564 2838139 119 11025800933220206238 3004659 81 18040151829337240364 [...truncated...] > 445.5 11.19 3 1.52 2.36 2.41 -0.55 5.28 3.21 -1.78 -0.9 1.11 -0.52 2.3 > 950662 > 2498 > 2 5 10 $$$$ 39385 Mrv0541 06191410013D 36 37 0 0 1 0 999 V2000 -5.8432 -0.1113 -0.2540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 1.2621 0.0622 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 -0.8407 1.7434 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1283 0.9715 -0.2500 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5657 1.4062 0.9234 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0280 1.8392 -0.7815 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 -2.3223 0.0083 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7843 -0.9512 0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8247 0.2925 -0.3362 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1304 -3.3599 1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3683 -2.8129 -1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7017 -2.2270 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4724 0.9416 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9751 1.2182 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9125 0.0444 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3706 1.5167 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7340 1.9316 0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2667 -0.2814 -1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7248 1.1909 0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1728 0.2918 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 0.0266 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 -4.3514 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7553 -3.0808 2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0987 -3.4534 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 -3.8200 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4553 -2.1572 -2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 -2.8424 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 -3.2194 -0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3276 -1.7739 0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8081 -1.6307 -1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8048 0.9456 -2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2587 -0.3993 -1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0255 2.2169 1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 2.3957 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6033 -0.9777 -1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4194 1.6451 1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 17 2 0 0 0 0 6 14 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 16 19 2 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 M END > 269 > 293.749 > C14H16ClN3O2 > 39385 > 8 > 1 64 62 65 55 42 47 35 29 18 59 68 53 38 66 14 57 36 43 16 39 13 54 20 60 50 49 25 32 40 63 11 19 67 58 22 48 46 12 44 52 15 56 5 69 41 61 45 28 31 37 17 3 8 21 27 26 23 4 30 51 9 10 24 6 7 2 33 34 > 23 1 -0.18 13 0.08 14 0.04 15 -0.15 16 -0.15 17 0.37 18 -0.15 19 -0.15 2 -0.36 20 0.18 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 0.31 5 -0.71 6 -0.57 7 0.06 8 0.45 9 0.6 > 5 > 7 1 2 acceptor 1 3 acceptor 3 4 6 14 cation 3 5 6 17 cation 4 7 10 11 12 hydrophobe 5 4 5 6 14 17 rings 6 13 15 16 18 19 20 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 000099D900000001 > 513843 > 38308 > 12532896 13 18266175222398005606 12553582 1 17834394519052477279 12592029 89 18335417975962784987 12788726 201 17561089073414553801 13009979 54 17629765560957919491 13052359 8 18118401988864011946 13083527 12 18043792222063268498 13140716 1 18408319990884323746 13533116 47 18340767053757900763 14955137 171 17985829233697283718 15238133 3 16414079565230437041 15375358 24 17095520695669526125 15502722 9 18336267851195859431 16945 1 18116430341298357874 1813 80 17838621058966609926 19422 9 18200316507450677513 204376 136 18260831561095012564 20567600 347 18408323306414225858 20600515 1 17192346734331648494 20645477 70 18338511937844412799 21054139 6 18268418221897782191 21524375 3 18408882971060336176 2255824 54 18337393716917446182 23419403 2 17757318913027916674 23559900 14 17842556241647812031 23598291 2 18057616364785336889 238 59 18339658775453001090 3060560 45 18333734649757953388 312423 11 18129387008068998977 33824 294 18408602556792874011 42630746 31 18411134723 [...truncated...] > 386.78 8.34 3.09 1.24 9.3 2.5 0.1 -3.65 -0.96 -3.68 0.34 -0.23 0.23 -0.73 > 806072 > 2234 > 2 5 10 $$$$ 39728 Mrv0541 06191410013D 22 24 0 0 0 0 999 V2000 -5.1551 1.7307 -0.0012 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.1552 -1.7304 -0.0002 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.0519 1.6177 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0527 -1.6177 -0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0146 1.4269 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0147 -1.4269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1470 0.6969 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1469 -0.6970 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1763 0.6971 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1763 -0.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3521 1.3983 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3521 -1.3986 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3815 1.3985 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 -1.3984 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5587 0.6979 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5587 -0.6982 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5881 0.6981 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5882 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3372 2.4857 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3371 -2.4860 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3706 2.4859 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3707 -2.4858 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 M END > 270 > 410.873 > C12H4Br2Cl2O2 > 39728 > 6 > 1 > 22 1 -0.11 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.11 16 0.11 17 0.18 18 0.18 19 0.15 2 -0.11 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 5 -0.17 6 -0.17 7 0.08 8 0.08 9 0.08 > 4 > 7 1 1 hydrophobe 1 2 hydrophobe 1 5 acceptor 1 6 acceptor 6 5 6 7 8 9 10 rings 6 7 8 11 12 15 16 rings 6 9 10 13 14 17 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00009B3000000001 > 500901 > 35598 > 10014705 185 18334010575953304901 10062212 137 18412818080189751623 10608611 8 18410853261121094276 11471102 20 18411416207195974468 11806522 49 18336827588756498863 12032990 46 18410577287986680451 12107183 9 17834113048196089659 12236239 1 18408040710361055235 12403259 226 18410568487599217132 12403259 415 18131064991145390481 12507560 40 18411138056096611463 13073987 5 18410574002362988587 13167823 11 18410853265479339119 13288520 33 18411983528999062606 15196674 1 18410856559655613829 15536298 74 18413389839310650242 17804303 29 18412266120682841037 17834072 33 18341894116603945966 1813 80 17095242523132179212 18186145 218 17894344467038365534 200 152 18130785676895516119 20645477 70 18413390921674544838 21236236 1 18412545414765659623 21267235 1 18410864260516651502 21279426 13 18338798914083359951 21452121 103 18343010130361295320 221490 88 18336272331174004770 23402539 116 18341888576496963439 23402655 69 18342736316767489869 23463225 33 18408886235024432604 23 [...truncated...] > 374.32 11.78 2.17 0.63 0.13 0 0 0 0 0.47 0 0.06 0 0 > 78516 > 2214 > 2 5 10 $$$$ 39729 Mrv0541 06191410013D 22 24 0 0 0 0 999 V2000 5.1697 1.7306 0.0001 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.1698 -1.7308 0.0013 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.1695 1.7313 0.0006 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.1695 -1.7314 0.0002 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 1.4269 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -1.4268 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1616 0.6971 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1616 -0.6971 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1617 0.6970 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1617 -0.6970 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3668 1.3985 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3668 -1.3984 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3668 1.3984 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3669 -1.3985 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 0.6980 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 -0.6980 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5734 0.6980 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5734 -0.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3518 2.4859 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3518 -2.4858 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3518 2.4858 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3518 -2.4858 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 M END > 271 > 499.775 > C12H4Br4O2 > 39729 > 6 > 1 > 22 1 -0.11 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.11 16 0.11 17 0.11 18 0.11 19 0.15 2 -0.11 20 0.15 21 0.15 22 0.15 3 -0.11 4 -0.11 5 -0.17 6 -0.17 7 0.08 8 0.08 9 0.08 > 4 > 9 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 acceptor 1 6 acceptor 6 5 6 7 8 9 10 rings 6 7 8 11 12 15 16 rings 6 9 10 13 14 17 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00009B3100000001 > 51143 > 45749 > 10014705 185 18334010575937493629 10608611 8 18410853261105276516 11471102 20 18411416207206517476 11806522 49 18336827588767041871 12032990 46 18410857663446482083 12107183 9 17906170646497329873 12236239 1 18410573985151451140 12403259 226 18410568491888922660 12507560 40 18411138056091336719 13073987 5 18410574002341876539 13140716 1 18410573942201778513 13167823 11 18410571786128520386 13288520 33 18411983524714664294 14341114 176 18408611365754850563 15196674 1 18410575084663078912 15536298 74 18413107260558993026 17804303 29 18411984641390044588 17834072 33 18341612637453639286 1813 80 17094959948728217316 18186145 218 17894344467054202782 200 152 18130785672553095535 20645477 70 18413390921711455102 21236236 1 18412544319517357135 21267235 1 18410864260516651490 21279426 13 18338516343868883295 21452121 103 18342447176144529208 221490 88 18336272322626300674 23402539 116 18342170047136580239 23402655 69 18342736316772777605 23557571 272 18200885062004019951 235 [...truncated...] > 382.46 12.3 2.26 0.64 0 0 0 0 0 0 0 0 0 0 > 79023 > 2304 > 2 5 10 $$$$ 39929 Mrv0541 06191410013D 21 23 0 0 0 0 999 V2000 4.2619 2.1627 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2620 2.1628 -0.0013 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0534 -0.9621 -0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0534 -0.9621 0.0009 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8085 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 0.3377 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 0.3377 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0961 -0.9998 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0961 -0.9999 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7187 1.3217 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7186 1.3217 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 -1.4336 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4208 -1.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0600 0.9158 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0600 0.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4023 -0.4382 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4023 -0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4499 2.3746 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4498 2.3745 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6630 -2.4906 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6631 -2.4906 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 M END > 272 > 305.972 > C12H4Cl4O > 39929 > 4 > 1 > 19 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.18 15 0.18 16 0.18 17 0.18 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.18 5 -0.28 8 0.14 9 0.14 > 0 > 4 1 5 acceptor 5 5 6 7 8 9 rings 6 6 8 10 12 14 16 rings 6 7 9 11 13 15 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00009BF900000001 > 337573 > 20499 > 10608611 8 18410571786128533376 10967382 1 18410575127618039622 11471102 20 18411134770752643686 12390115 104 18271545138293591817 12403259 226 18410567392382498188 12403259 415 18410852165888752448 12507560 40 18410855481845851240 13081056 2 18411420630627251884 13140716 1 18336264548355472568 13675066 3 18130782361165088898 14325111 11 18410573989451875073 15042514 8 18266180724383825035 15196674 1 18410856559640049413 15219456 202 18411138043206441325 15442244 35 18266740177837488058 15536298 74 18413389856464236636 16945 1 18411418392901947787 17802600 8 18410852161593317440 17804303 29 18410858737520583052 18186145 218 18113894944719965910 200 152 18059852861519601127 20510252 161 18343023294124860057 20645477 56 18115870711676565821 20645477 70 18343023285535016350 21267235 1 18410864256221606243 21452121 103 18342728659737717112 21501502 16 18410852165893591983 21652331 79 18410575127829276573 21709351 56 18410005507633305132 221490 88 18337116756104292610 2340 [...truncated...] > 351.46 9.89 2.17 0.62 0 0.67 0 1.26 0 0 0 0 0.01 0 > 75301 > 2005 > 2 5 10 $$$$ 39985 Mrv0541 06191410013D 36 37 0 0 1 0 999 V2000 -4.0296 -1.0837 -2.3832 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5099 3.1065 0.6610 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2389 -1.1054 0.1478 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2351 -1.7166 -0.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9459 2.0391 0.0424 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7391 0.3617 -1.5267 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7289 0.1204 0.6684 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8767 -1.2576 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8835 -1.5647 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5890 -0.1915 1.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1141 -0.3702 -0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2749 -2.2971 0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2712 -0.5244 -0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1106 -2.4512 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5285 0.8208 -0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0163 -0.5828 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8823 -0.1909 -0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9016 0.1359 1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6576 0.9552 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6768 1.2818 1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5549 1.6915 0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6932 2.8233 -0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9112 0.7887 0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9806 0.7186 2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0130 -0.7448 2.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4406 -0.8233 1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5794 0.4360 -1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8735 -2.9888 1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 0.1688 -1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5821 -3.2634 1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 -0.1774 2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3428 1.2758 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5880 1.8445 2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0834 3.0441 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6106 2.2996 -1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9631 3.7651 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 21 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 5 15 1 0 0 0 0 5 22 1 0 0 0 0 6 15 2 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 23 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 31 1 0 0 0 0 19 21 2 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > 273 > 341.186 > C16H14Cl2O4 > 39985 > 8 > 1 115 167 168 103 109 143 7 185 148 169 188 63 152 154 111 119 190 35 165 144 53 69 120 156 48 140 56 46 193 71 192 17 180 99 182 122 184 44 10 74 76 38 189 164 96 82 125 23 158 135 146 40 49 116 159 39 157 177 187 57 127 21 153 172 50 166 129 149 155 170 59 60 162 110 94 181 163 108 173 147 70 43 22 66 175 54 134 174 100 20 28 62 145 83 98 15 118 72 178 161 73 112 160 130 13 102 61 183 2 45 136 101 41 75 138 133 106 9 18 47 12 142 64 114 117 25 31 11 30 19 34 97 126 65 171 88 139 4 124 131 24 77 37 176 95 90 137 32 150 86 42 87 81 29 26 151 14 179 27 3 107 84 8 128 105 52 191 58 121 104 186 16 123 33 113 132 5 68 85 51 36 6 93 91 141 78 89 92 80 55 79 67 > 28 1 -0.18 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.66 16 0.08 17 0.18 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 0.18 22 0.28 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.17 5 -0.43 6 -0.57 7 0.34 8 0.08 9 0.08 > 6 > 5 1 3 acceptor 1 4 acceptor 1 6 acceptor 6 16 17 18 19 20 21 rings 6 8 9 11 12 13 14 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00009C3100000001 > 686432 > 25379 > 10319926 262 14418127370790365343 10498660 4 17489301949955858675 10670039 82 18341341019912474884 10928967 22 10159704607319673692 11089746 13 18341606036695365234 11543360 7 16845287267498062462 12390115 104 18189066433224266942 12422481 6 16805321063405043476 12596602 18 17603587434931155041 12892183 10 14562529561376339955 13103583 49 11242244113431944967 13383661 66 12172472848485748829 13583140 156 15574707019249611039 13675066 3 15430031032993927426 1420 369 8934999261305159800 14251764 38 17986376991802883496 14251764 75 18055647118407855425 14420673 8 12541800830820159793 14576447 43 9871455535412277322 14739800 52 17915714562425498578 14790565 3 18335426806832939604 14848178 5 9223232897358265136 14848178 96 18411136931163450200 15163728 17 17845950553716219983 15238133 3 18341606028311413000 15342168 16 18336830784486532119 15342816 4 9079114488442079170 16994733 274 17241584171632552853 17780758 139 12179834018122903895 17959699 21 18271524200148071649 181 [...truncated...] > 433.01 13.84 2.89 1.59 6.63 1.37 -0.31 12.78 -1.34 -0.17 0.23 -0.43 -0.11 -2.68 > 901443 > 2483 > 2 5 10 $$$$ 4004 Mrv0541 06191410013D 38 37 0 0 1 0 999 V2000 -0.2651 -1.3531 -0.9465 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0534 -3.4034 -0.4080 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2022 -1.6567 -0.1353 P 0 0 2 0 0 0 0 0 0 0 0 0 -1.2024 1.8140 0.5875 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0391 0.2019 -0.3236 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1454 -0.4268 -0.6564 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 -1.2385 1.4444 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8189 1.7614 -1.6841 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6048 -1.1382 0.8878 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3207 0.2019 -0.1888 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7410 0.5446 -0.6453 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6254 1.3305 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8120 -0.2513 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1005 2.9138 0.4079 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1603 -0.4396 0.2926 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6495 3.3273 1.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4358 0.1715 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5092 -0.3317 -2.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4039 -2.0278 2.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3052 0.0620 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8577 0.4042 -1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9384 1.6022 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5627 3.7536 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9230 2.6106 -0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1118 -0.2966 1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1381 -1.5112 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3418 4.1677 1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8369 3.6166 2.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1740 2.4913 2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3151 -0.2968 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 1.2470 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4901 0.0524 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7979 0.7010 -2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3629 -0.9840 -2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6742 -0.6045 -2.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 -1.4079 3.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4803 -2.4017 1.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0188 -2.8665 2.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 M END > 274 > 330.358 > C10H19O6PS2 > 4004 > 1 > 1 131 81 156 137 88 58 127 55 22 145 130 94 95 105 14 41 113 13 136 29 87 150 16 65 86 8 120 77 45 23 107 25 109 30 24 97 144 44 38 84 122 140 33 142 57 27 151 68 98 118 20 123 69 32 64 48 146 158 80 79 21 161 70 19 112 147 155 75 117 125 11 73 163 42 116 106 37 63 134 148 89 9 139 133 72 159 128 51 102 54 18 100 165 46 2 167 96 31 59 61 114 49 10 149 56 17 78 115 28 157 90 40 143 67 74 119 92 6 76 110 7 66 93 154 126 129 164 141 12 111 152 121 138 71 132 99 103 62 4 3 15 82 104 153 162 91 101 135 34 124 39 108 53 35 160 166 43 47 52 60 36 83 5 26 85 168 50 > 17 1 -0.48 10 0.29 11 0.06 12 0.66 13 0.66 14 0.28 15 0.28 18 0.28 19 0.28 2 -0.68 3 1.47 4 -0.43 5 -0.43 6 -0.55 7 -0.55 8 -0.57 9 -0.57 > 11 > 2 1 8 acceptor 1 9 acceptor > 19 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00000FA400000001 > 163375 > 10149 > 10366900 7 18412254056663175290 11315181 36 18408037421434263668 12788726 201 18200298945160683451 17844677 252 18202569484623738268 200 152 17822004354800504110 20871999 31 17531793757901375519 21041028 32 18192450768647954051 2306618 200 17275105033044540043 23402539 116 18342729715798193749 23526113 38 17828474001266094745 23557571 272 18411419552670075918 23558518 356 18336838476467290030 23559900 14 18264192764294549388 394222 165 17100842168744187217 59755656 520 18197779890717179332 81228 2 18334298651767046821 > 367.34 9.03 3.51 1.71 20.01 1.74 0.51 -2.12 -0.68 -5.82 1.34 -1.81 -0.12 -0.82 > 657241 > 2399 > 2 5 10 $$$$ 402 Mrv0541 06191410013D 3 2 0 0 0 0 999 V2000 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4855 1.2232 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8868 -0.2325 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 M END > 275 > 34.081 > H2S > 402 > 4 > 1 > 3 1 -0.36 2 0.18 3 0.18 > 0 > 0 > 1 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000019200000001 > 0 > 0 > 260 1 18410856563934756871 > 24.43 0.69 0.69 0.69 0 0 0 0 0 0 0 0 0 0 > 2332 > 244 > 2 5 10 $$$$ 40326 Mrv0541 06191410013D 46 48 0 0 1 0 999 V2000 3.4190 3.7987 0.1519 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2230 2.0378 -2.2091 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 -1.9145 0.5696 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9259 -3.4098 1.5304 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8033 0.7756 0.2365 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5886 -1.1656 -0.2066 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4809 -0.1646 -0.0566 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6707 -1.2335 0.9717 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9857 -0.6758 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4740 -2.2532 -1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7765 1.2108 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6549 -2.3134 1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1014 2.2276 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5907 -2.8873 0.6151 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8406 -2.3061 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2422 -1.0214 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6079 -3.0472 -0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4111 -0.4778 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7769 -2.5036 -1.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1785 -1.2189 -1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8396 1.7698 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9482 1.8676 -0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7931 2.6394 1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9775 2.8691 -0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8224 3.6408 1.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9146 3.7557 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6530 -0.2495 -0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0876 -0.9530 1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3296 -0.1339 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1053 -0.0201 0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6656 -1.5215 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9913 -1.9689 -2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9310 -3.1776 -0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4374 -2.4737 -1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7096 1.4280 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2752 -3.7665 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7749 -3.1889 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6536 -0.4652 1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3084 -4.0498 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3746 -3.0806 -2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0898 -0.8006 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9905 1.2045 -1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4988 2.5508 2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2733 2.9614 -1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7731 4.3310 2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 4.5355 0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 12 2 0 0 0 0 5 18 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 0 0 0 0 11 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 276 > 391.288 > C21H20Cl2O3 > 40326 > 12 > 5 38 121 150 238 196 223 142 191 109 286 137 233 182 127 1 76 117 90 10 81 166 151 219 299 80 171 130 319 241 15 8 321 252 128 305 181 2 29 110 271 222 216 6 129 376 351 74 136 236 206 211 200 9 342 312 104 47 261 18 285 32 316 148 253 20 320 116 19 203 267 114 307 124 157 82 189 105 175 61 146 213 268 54 180 111 270 231 101 308 34 302 14 210 192 93 277 112 361 169 374 45 269 160 363 254 60 278 154 63 215 7 243 249 99 357 28 262 21 87 336 186 256 3 86 276 56 23 94 348 242 98 59 27 199 379 83 217 35 354 16 78 340 41 72 297 165 152 240 85 24 126 356 40 205 251 279 113 314 204 202 281 292 91 190 187 344 310 209 350 106 31 335 70 364 298 195 84 49 343 227 69 102 71 4 147 287 234 134 115 193 57 377 42 172 89 62 345 301 288 66 257 194 163 284 349 259 248 77 46 12 331 337 36 17 355 64 51 176 341 246 304 294 132 65 33 55 138 95 141 125 266 250 323 367 92 139 58 73 103 212 44 225 50 313 221 332 255 324 135 378 201 330 328 39 96 30 245 275 311 170 325 133 118 123 185 100 207 27 [...truncated...] > 38 1 -0.14 10 0.09 11 -0.19 12 0.72 13 0.28 14 0.42 15 -0.14 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.14 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.1 28 0.1 3 -0.43 35 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.17 6 -0.19 7 -0.06 8 -0.1 9 0.09 > 76 > 5 1 4 acceptor 1 5 acceptor 3 6 9 10 hydrophobe 6 15 16 17 18 19 20 rings 6 21 22 23 24 25 26 rings > 26 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 00009D8600000005 > 726506 > 25372 > 10498660 4 18191864737097464382 10708813 3 18263649454820260828 10871710 139 18338517443987367059 11513181 2 18201165450354291294 12038231 1 18337390542820466104 12156800 1 14003066232404271549 12553582 1 18122354741813699953 12788726 201 18270978915680462453 12978246 48 18050001099932834913 13122387 1 17760366587202716280 13140716 1 18335143141127132258 13402501 40 17548130494866806216 14114207 22 15743231533203059609 14117953 113 17329133681777399581 14363568 33 16470389747223543795 14466204 15 18262508209754983882 14790565 3 18270405984698123913 14931854 50 18192991753890814701 151778 21 17261599469943925025 17977149 70 17475254405027535550 19311894 1 17981327789953520462 19930381 70 17907291401413419235 20764821 26 18338238266633920736 20775438 99 16687352575698276991 21857420 4 15113892041136802206 21864079 5 18336828585104938027 22113638 7 17832693583064350785 238918 7 15238875082718145915 392239 28 18126002912942526088 463206 1 18266179615880530497 5048184 11 1 [...truncated...] > 521.2 8.68 5.84 1.42 2.31 2.76 -0.3 -1.25 -2.22 -0.4 1.05 0.28 0.03 -2.16 > 1094316 > 2959 > 2 5 10 $$$$ 40470 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 0.5592 -2.3678 0.4592 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 0.8384 2.1447 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6793 -1.9073 0.7103 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4018 0.4487 1.6930 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8757 0.9670 0.0110 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4296 0.2276 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0078 0.0707 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2591 -0.8166 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9755 1.4758 -0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8829 0.3212 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5061 -0.3453 -1.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6347 -0.6124 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3509 1.6799 -0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2565 0.1556 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8796 -0.5109 -1.8619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1805 0.6359 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7548 -0.2605 -0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3457 2.3029 -0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8405 -0.5461 -2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7585 2.6594 -0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2676 -0.8349 -2.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8222 -0.3947 -0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 10 1 0 0 0 0 3 12 1 0 0 0 0 4 14 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 17 22 1 0 0 0 0 M END > 277 > 326.433 > C12H5Cl5 > 40470 > 6 > 1 2 > 20 1 -0.18 10 0.18 11 -0.15 12 0.18 13 -0.15 14 0.18 15 -0.15 16 0.18 17 -0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 5 -0.18 8 0.18 9 -0.15 > 1 > 2 6 6 8 9 12 13 16 rings 6 7 10 11 14 15 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00009E1600000001 > 509001 > 10149 > 11471102 20 18260540122062849934 11471102 22 18040723566878125664 12119455 92 17894623790394541008 12236239 1 18131350821339913981 12403814 3 18272092678247097049 13140716 1 18045219599353622768 13296908 3 17313101929975498375 13538477 17 17703789210803757649 13581323 91 17060334119555342926 13583140 156 18411991269353108769 13965767 371 16910065884122521529 15219456 202 17530678797075327159 15309172 13 18187366562113755654 15375358 24 17240478126578822568 15375462 189 18131348605342615163 15653759 3 16370724829029651445 15775835 57 17988932166704932481 16752209 62 17060324224726185791 16945 1 18334850627978689798 1813 80 18125452912642147190 18186145 218 18410855477577108598 19049666 15 16951394438840293885 19141452 34 17241342368989206011 19422 9 18131627889659326959 200 152 18410564102938079591 20279233 1 17022899051533260536 204376 136 18187927352215559332 20645477 70 18115291302854649766 22112679 90 17846770802317594893 23236772 104 18131633391591320299 23402539 [...truncated...] > 359.2 8.02 1.73 1.63 1.3 0.69 -0.18 -0.82 -1.18 1.79 -0.23 -1.98 -0.11 -1.2 > 735154 > 2008 > 2 5 10 $$$$ 40585 Mrv0541 06191410013D 47 49 0 0 1 0 999 V2000 6.1352 -0.6721 1.8299 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.9278 0.2451 -1.1971 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7681 -0.5408 -0.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9768 -1.0257 -0.8309 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2065 -0.5816 -0.1953 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0034 -3.2095 -2.4349 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8821 2.1458 0.3023 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3243 1.8853 -0.0201 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2457 1.2255 -0.8186 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3518 1.5775 1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2662 3.4542 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1389 1.0581 0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0541 -0.2397 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2235 0.3324 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4884 -1.9376 -0.1823 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9215 -2.1249 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7824 -2.6472 -1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9166 -1.2548 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2453 -3.1707 1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2354 -1.4305 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5641 -3.3462 1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5591 -2.4762 1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9289 0.7751 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3235 1.3274 0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2644 1.5429 -1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0439 2.6938 0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9849 2.9095 -1.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3745 3.4849 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8685 2.6965 -0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1209 1.5824 -1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2569 1.5311 1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6191 2.2264 2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6965 0.5685 1.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4129 4.1887 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1897 3.3403 -0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7003 3.8723 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8668 1.0674 1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 -2.3059 0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6669 -0.4628 -0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4805 -3.8571 1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8164 -4.1606 2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5846 -2.6178 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0768 0.7378 1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7389 1.0962 -2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5718 3.1427 1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2421 3.5254 -2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1568 4.5489 -0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 4 13 2 0 0 0 0 5 20 1 0 0 0 0 5 23 1 0 0 0 0 6 17 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 2 0 0 0 0 12 37 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 278 > 505.199 > C22H19Br2NO3 > 40585 > 12 > 1 307 210 230 196 2 428 167 477 441 400 11 16 79 406 100 181 213 165 207 348 334 40 225 510 389 494 493 133 427 41 424 15 124 373 56 496 530 232 67 240 347 143 257 408 462 289 142 485 35 370 49 251 177 153 152 337 58 451 491 358 111 453 84 82 21 113 380 72 345 48 75 366 44 163 403 362 132 3 24 139 300 422 126 449 308 26 12 283 208 407 218 39 74 467 17 430 57 83 454 478 110 145 182 63 244 5 116 102 350 172 115 78 89 53 4 117 303 7 367 280 243 86 42 76 248 147 219 201 70 224 234 47 68 6 125 137 20 486 397 498 353 404 260 237 88 23 93 508 27 10 77 105 8 > 40 1 -0.11 10 0.09 11 0.09 12 -0.19 13 0.72 14 0.22 15 0.62 16 -0.14 17 0.36 18 -0.15 19 -0.15 2 -0.11 20 0.08 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.1 3 -0.43 30 0.1 37 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.17 6 -0.56 7 -0.19 8 -0.06 9 -0.1 > 76 > 9 1 1 hydrophobe 1 2 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 1 2 14 hydrophobe 3 7 10 11 hydrophobe 6 16 18 19 20 21 22 rings 6 23 24 25 26 27 28 rings > 28 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 00009E8900000001 > 82181 > 47147 > 10675989 125 17181927753557948181 10764073 3 18045488721883285558 1100329 8 17903919950506648202 11370993 70 18410006607482906333 12107183 9 18041829602983185626 12107698 1 18190176965337276155 12403259 226 18054512683835732691 12422481 6 18192418694138207594 12645989 146 18127978709340774830 12838863 1 18268126778117412871 13122387 1 18122910828694465605 13402501 40 18341335573840923209 13726171 33 18121248560519191932 14466204 15 18410288108350266042 14725015 67 18337662131388739897 14931854 50 18270111306601490669 15021287 119 16805601452609673796 21033648 144 17414992745504903228 21033648 29 17775563169923927546 21279426 13 18269563754289973926 22182313 1 18058751155585744926 238918 7 18272929389141243086 3117164 225 18261382322506131322 3886686 26 18042112172544457330 392239 28 18336278937435106259 460360 51 18261407615278516842 508706 21 18409735062274944085 6328613 192 18333453158208041228 9862522 239 18200874105400549174 9981440 41 18412540999044083195 > 565.52 11.64 4.76 1.64 10.88 0.29 0.21 -3.66 -1.35 -5.06 -0.08 0.88 0.84 1.53 > 11847 > 3262 > 2 5 10 $$$$ 40813 Mrv0541 06191410013D 32 33 0 0 0 0 999 V2000 -0.7547 -0.2174 -1.5032 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3880 -0.1182 0.9740 O 0 5 0 0 0 0 0 0 0 0 0 0 5.8745 -1.6792 -0.4815 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9402 1.4923 -0.4958 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2958 1.2232 0.0305 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7063 -0.0892 1.3540 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -0.6905 0.2246 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.2045 1.2217 -1.1407 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0447 0.2580 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6065 0.7474 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7866 0.7372 -0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5442 1.3685 0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9788 -0.3498 -0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2269 -0.2050 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9405 -1.1022 -0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8545 0.8925 0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2890 -0.8261 -0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9247 0.7214 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7285 -1.9681 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5875 -1.4164 1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7262 2.1783 -1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0259 0.8294 -2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8966 2.2533 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0977 2.0256 0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2675 2.2243 1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3107 -0.8828 -1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2605 -1.5063 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5581 1.4011 1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5445 -1.6832 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0398 1.7805 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6724 -3.0410 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2235 -2.0488 1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 7 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 24 1 0 0 0 0 6 18 1 0 0 0 0 6 20 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 15 1 0 0 0 0 9 18 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 12 16 1 0 0 0 0 12 25 1 0 0 0 0 13 17 2 0 0 0 0 13 26 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 19 2 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M CHG 2 2 -1 7 1 M END > 279 > 272.2594 > C13H12N4O3 > 40813 > 8 > 3 30 5 28 7 12 25 14 10 29 6 20 26 22 27 8 24 18 11 9 13 19 21 23 16 1 17 15 2 4 > 30 1 -0.57 10 0.12 11 0.69 12 -0.15 13 -0.15 14 0.13 15 -0.15 16 -0.15 17 -0.15 18 0.16 19 -0.15 2 -0.52 20 0.16 23 0.37 24 0.37 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.52 30 0.15 31 0.15 32 0.15 4 -0.73 5 -0.55 6 -0.62 7 0.91 8 0.44 9 -0.14 > 6 > 9 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 6 10 12 13 14 16 17 rings 6 6 9 15 18 19 20 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00009F6D00000003 > 557705 > 45801 > 11089746 13 13398622840391071056 11128504 68 16371014022046704124 11370993 144 17988089894201995845 11545043 162 18334287652356126613 11552529 35 17416678258139090559 117890 112 11743839162102455162 11796584 16 17897714363257036298 12236239 1 15936410022544742292 12507557 5 13830128412801676899 12596602 18 17917993914422660683 12616971 3 16917344861609791288 12670543 26 7925638821163137488 12670546 177 12468352475359465617 13288520 33 17749109998322878773 13668630 136 15574717988722633803 14123255 352 11167942459179691271 1420 363 18333452036482565752 14251751 18 18334859419840139166 14251757 5 14852186090467547177 14251764 18 17561361811936920111 14341114 176 18343022198507441552 14455015 7 18412262822385367052 14528608 73 12035449449740433906 15183329 4 9151184151000277420 15188451 53 18270678796683295103 15238133 3 14620796028743997056 15348495 7 18059572541878505131 15537594 2 17530680987951838211 15716309 27 18259985976417877778 15880784 105 18339645645943725489 [...truncated...] > 374.06 16.1 1.63 1.17 4.12 0.29 -0.03 6.73 -5.16 -0.79 0 -0.57 -0.06 1.21 > 796708 > 2068 > 2 5 10 $$$$ 4115 Mrv0541 06191410013D 36 37 0 0 0 0 999 V2000 -0.2026 -2.3916 -2.0387 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3578 -3.5923 0.3191 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5157 -3.5009 0.0401 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7301 1.8651 0.0409 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6649 1.9696 0.1430 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 -1.1768 0.5224 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2520 -0.3724 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2796 -0.3128 0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0104 -2.5534 -0.2657 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0806 -0.1910 1.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7268 0.3062 1.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5922 0.1976 -0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8891 -0.2191 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2496 0.5607 1.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8806 1.0845 1.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7611 0.9494 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0429 0.5591 -0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5898 1.1309 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5387 1.2109 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0182 2.4198 -1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 2.0563 -1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0286 -1.5218 1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8328 -0.6269 2.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2189 0.2147 2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 0.1299 -1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5408 -0.6681 -1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8911 0.6988 2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2617 1.5904 2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9592 1.3748 -1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5010 0.6208 -1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1732 1.6379 -1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2552 3.1436 -1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9616 2.9685 -1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6456 1.0786 -1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1687 2.6974 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6333 2.5377 -1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 9 1 0 0 0 0 3 9 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 19 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 23 1 0 0 0 0 11 15 1 0 0 0 0 11 24 1 0 0 0 0 12 16 2 0 0 0 0 12 25 1 0 0 0 0 13 17 2 0 0 0 0 13 26 1 0 0 0 0 14 18 2 0 0 0 0 14 27 1 0 0 0 0 15 19 2 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 280 > 345.648 > C16H15Cl3O2 > 4115 > 8 > 1 2 > 29 1 -0.29 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.29 20 0.28 21 0.28 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.29 30 0.15 4 -0.36 5 -0.36 6 0.29 7 -0.14 8 -0.14 9 0.87 > 5 > 4 1 4 acceptor 1 5 acceptor 6 7 10 12 14 16 18 rings 6 8 11 13 15 17 19 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000101300000001 > 861769 > 20297 > 10165383 225 18269295571535372481 10498660 4 18341891896317422161 105312 117 18411423946658665300 12173636 292 18194115450658807814 12363563 72 9367347041577765448 12633257 1 14996286950195132620 12730499 353 18339651036322854089 12788726 201 18049145958996528211 12892183 10 15213290885790090721 13134695 92 17832700171433738046 13294875 104 17988063531529579946 13544653 18 9295288313884463498 13583140 156 16733536242866684037 13681431 1 17623577440707830271 14142880 1 18190732218772424671 14341114 328 16008760133794211596 15163728 17 18338245868567726749 15342168 16 18335415738701906021 167882 2 18338518530503641470 17134986 127 18411980247875962038 17980427 23 17240488039579399423 1813 80 17268071242419314398 18186145 218 17989495120984820216 18785283 64 18190459368137893666 20600515 1 16298398924665022413 21524375 3 18272928306319198666 21756936 100 17314518222081940516 2255824 54 18054504699829561551 22907989 373 17840869895051796788 23419403 2 17338773353231337743 [...truncated...] > 426.04 8.68 3.64 1.58 0.6 3.7 0.09 -11.28 1.72 -0.19 0.85 -0.12 -0.05 0.45 > 873599 > 2456 > 2 5 10 $$$$ 4130 Mrv0541 06191410013D 26 26 0 0 0 0 999 V2000 2.5505 0.4512 -2.1579 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6306 0.1030 -0.2406 P 0 0 1 0 0 0 0 0 0 0 0 0 1.4274 -0.7766 0.3975 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9325 -0.7268 0.2777 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6716 1.3922 0.7511 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 -0.7404 -0.0761 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.4219 1.4118 -0.2193 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0304 0.2263 -0.0936 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0864 -0.5302 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8142 -1.5900 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3644 0.7782 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6393 -0.0291 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1809 -1.3389 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7311 1.0295 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0973 -2.0851 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6161 2.4248 0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4607 -2.6114 0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3100 1.6262 0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8590 -2.1883 0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0525 2.0625 -0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0059 -2.4672 0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2003 -2.1706 -1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2454 -2.6779 0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6869 3.0358 1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2842 3.0556 -0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6001 2.0023 0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 9 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 M CHG 2 6 -1 8 1 M END > 281 > 263.207 > C8H10NO5PS > 4130 > 6 > 1 5 12 18 11 7 15 2 16 13 10 9 6 3 8 17 14 4 > 20 1 -0.68 10 -0.15 11 -0.15 12 0.13 13 -0.15 14 -0.15 15 0.28 16 0.28 17 0.15 18 0.15 19 0.15 2 1.49 20 0.15 3 -0.35 4 -0.55 5 -0.55 6 -0.52 7 -0.52 8 0.91 9 0.08 > 5 > 4 1 6 acceptor 1 6 anion 1 7 acceptor 6 9 10 11 12 13 14 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000102200000001 > 388742 > 20379 > 10608611 8 18410852191811322840 11543360 7 16773790446286915549 13675066 3 18114183055357936347 14115302 16 18261120655580972806 15196674 1 18410853274412009289 15536298 74 18411416232707347912 17802600 8 18336261254379365256 18186145 218 17603580828944379403 200 152 17774999064017648011 20369508 70 18342739590160329710 20645476 183 17968958507141775398 20645477 56 18261954153855717393 20645477 70 18060425728784624358 212847 35 18334299738399183996 21452121 103 18340757222124404744 23402539 116 18272360932776004215 23557571 272 18055362593534027558 23559900 14 18342172259303278402 3060560 45 16343146947750636204 3248919 1 16845304846946625114 3286 77 18411418371833247972 3545911 37 18338517546876697728 474 4 17168432674302644916 4990 188 18060703875151040047 5104073 3 18409167718749262857 58051976 100 18341894108236122854 633830 44 18340478998358477773 69090 78 18342170081253913647 7364860 26 18412825798620282146 9709674 26 18411703213880169874 > 302.64 8.86 2.01 1.04 4.32 0.16 0.69 0.45 0.36 -1.8 -0.37 -1.11 0.26 0.38 > 59065 > 1852 > 2 5 10 $$$$ 41368 Mrv0541 06191410013D 38 39 0 0 1 0 999 V2000 5.5951 -1.0518 -0.2102 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6781 0.5809 1.2868 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2280 -0.6885 0.4506 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5035 1.5479 -0.3166 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5287 2.1654 0.8538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3141 3.4717 -0.8242 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1738 -1.3282 -0.1661 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4954 0.0772 -0.0411 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9920 0.1580 -0.4166 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1167 -1.8306 -1.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5391 -2.3930 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6619 -1.1975 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0133 2.2973 -1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1296 -0.7730 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0174 3.3447 0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6602 -1.2219 -0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 -0.4094 1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0434 -1.3083 -1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3501 -0.4957 1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8886 -0.9451 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0383 0.7728 -0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8578 -0.1503 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5487 -1.0957 -2.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0879 -2.0273 -1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6763 -2.7657 -1.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1473 -3.3060 0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4584 -2.0498 1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5465 -2.6946 0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7743 -0.9142 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1960 -2.1442 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1682 -0.4399 -0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0489 0.1213 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0911 1.9761 -2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 4.1362 1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0144 -1.5201 -1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5515 -0.0588 2.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4487 -1.6629 -2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9962 -0.2091 2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 8 1 0 0 0 0 2 32 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 15 2 0 0 0 0 6 13 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 33 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 M END > 282 > 295.765 > C14H18ClN3O2 > 41368 > 8 > 1 9 40 20 52 26 11 37 36 46 49 41 50 51 48 25 43 15 24 47 34 32 18 42 8 14 10 38 39 21 29 30 45 27 12 33 53 44 28 4 23 19 6 35 13 22 5 7 31 17 2 16 3 > 23 1 -0.18 13 0.04 14 0.08 15 0.37 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 0.18 3 -0.36 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.31 5 -0.71 6 -0.57 8 0.28 9 0.54 > 5 > 8 1 2 acceptor 1 2 donor 1 3 acceptor 3 4 6 13 cation 3 5 6 15 cation 4 7 10 11 12 hydrophobe 5 4 5 6 13 15 rings 6 14 16 17 18 19 20 rings > 20 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0000A19800000001 > 591283 > 43385 > 10165383 225 16899930500365480644 10989021 7 18409729607687680933 11045515 52 18040996241419452508 11265709 11 18409735062253909901 11680986 33 18046908465876661491 12173636 292 17619913855385296308 12553582 1 18334848420481979587 12707595 3 18260826055189727051 12788726 201 18191013517639541241 13149001 5 17896884459279302395 133893 2 17971203766010275885 13583140 156 17768773565569425050 13681431 1 18264770033215183477 14181834 199 17977648025092913567 14347332 77 18264204700241150222 14787075 74 17969503887037635384 17357779 13 18269816692818193613 1813 80 18411141350479095375 18222031 100 18341037609952260079 19868273 325 18408886204859382735 200 152 17240763965057923546 20097449 115 18335415798646604253 20510252 161 18263924341517411210 20600515 1 18410583910942490438 20645477 70 18048586316774261607 20671657 53 18262508299506080931 20871999 31 18262228937663680359 21041028 32 18411428340642382433 21304303 282 17106168202563167828 21339142 36 18335973190701361325 [...truncated...] > 386.78 7.96 3.26 1.3 4.59 3.91 -0.09 -6.89 0.03 -1.13 -0.48 -0.03 -0.06 -0.06 > 800166 > 2246 > 2 5 10 $$$$ 41539 Mrv0541 06191410013D 22 22 0 0 1 0 999 V2000 3.9845 -1.0251 0.7909 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9226 0.6208 -1.4176 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4733 -0.2581 0.6197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4233 -1.5356 -0.9589 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5170 1.0077 0.1402 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0970 -0.2843 -0.2763 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1224 -0.2928 0.5808 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1972 1.8039 -0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1308 1.8542 1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3709 -0.7195 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3872 -0.7674 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6145 -0.4039 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0088 -0.5884 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0058 -0.5616 1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0408 2.3633 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 2.5255 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5807 1.1880 -1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5291 1.2735 2.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9553 2.4343 0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5932 2.5617 1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2684 -1.3838 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3109 -0.5777 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 0 0 0 0 4 11 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 M END > 283 > 209.07 > C8H10Cl2O2 > 41539 > 6 > 1 5 6 8 3 2 7 4 > 16 1 -0.14 10 -0.19 11 0.72 12 0.28 13 0.1 14 0.1 2 -0.14 21 0.15 22 0.5 3 -0.65 4 -0.57 5 -0.19 6 -0.06 7 -0.1 8 0.09 9 0.09 > 26 > 4 1 3 acceptor 1 4 acceptor 3 3 4 11 anion 3 5 8 9 hydrophobe > 12 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0000A24300000001 > 21823 > 20352 > 10857977 72 17775564247469990874 11132069 177 18202563977489162770 12932764 1 18412263939113715750 13024252 1 16950853496436427937 13214271 11 16271917229679674586 14128692 85 18128542750262705469 161256 15 18267856358159740065 16945 1 18408603686179258381 18186145 218 15285354028819796014 19837323 101 17415280516386945696 20653085 51 14779548971812182511 20711985 327 18060131085163753968 21061003 4 17846770806670532920 228727 97 18264230121840799980 23552423 10 18115592521948890306 23557571 272 18060142003519304872 25610 137 17822588199215646644 369184 2 17168436982028190040 5084963 1 18260269603732301520 59915604 170 16950852525758261284 8030462 33 17603884281811796598 81228 2 18058185937330402672 > 238.96 5.47 1.68 1.17 2.71 0.62 -0.08 -2.3 -0.06 -0.46 -0.03 0.32 0.31 -0.62 > 463036 > 1475 > 2 5 10 $$$$ 41540 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 0.6630 -2.4713 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2095 2.9177 0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8034 -1.8712 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3557 0.2332 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 -0.0057 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2593 -0.8357 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 1.5445 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7592 -0.1207 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7593 -0.1214 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6335 -0.5963 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2190 1.7837 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 0.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1349 -0.3512 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1351 -0.3521 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8227 -0.4670 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2383 -0.0331 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2386 -0.0345 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6104 2.7980 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1809 0.9191 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6704 -0.4407 -2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6709 -0.4423 2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8938 -0.6467 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 14 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 M END > 284 > 257.543 > C12H7Cl3 > 41540 > 4 > 1 > 20 1 -0.18 10 0.18 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 6 0.18 7 0.18 8 -0.15 9 -0.15 > 1 > 2 6 4 6 7 10 11 12 rings 6 5 8 9 13 14 15 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000A24400000001 > 456842 > 10149 > 10219947 1 18411420630616617906 104564 63 18267590096030966916 10967382 1 18410575136524459334 11471102 20 18409163320465419549 11578080 2 17343747501196765209 12032990 46 18335987493121908602 12236239 1 17703793647562983683 12553582 1 18340210683114628342 13140716 1 18050563243023332624 13296908 3 18187364332972987963 13538477 17 17417809608237676919 14251717 144 18411414042237266055 15219456 202 18040433321599100685 15309172 13 18337676433049735891 16945 1 18338799026158957504 17844478 74 17894915148143968325 1813 80 18057621892761564734 18175812 5 17749390398940762399 18186145 218 18342742956786780046 19049666 15 17895182256486624797 19422 9 17917993897142518799 200 152 18272925021222838911 20201158 50 18186800266465369299 20361792 2 18342453725083302125 20645477 70 18409439285020545943 20871998 22 18128264376511267766 21061003 4 18408328761164843707 21501502 16 18265620892275551496 21639500 275 18267577095080513981 22112679 90 17489587870186868441 22802520 49 1804 [...truncated...] > 314.3 5.99 2.42 1.01 0.75 0.92 0 -2.23 0 -1.7 0 0.93 -0.11 0 > 656116 > 1726 > 2 5 10 $$$$ 4169 Mrv0541 06191410013D 41 41 0 0 1 0 999 V2000 0.4753 3.9581 -1.3052 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8625 -0.9202 0.7643 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4882 2.4307 0.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4412 0.3278 0.1890 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5176 -0.3627 0.8973 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7600 -0.4155 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 -0.4326 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7973 -0.2898 0.0635 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7965 -1.0567 -1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 -1.8075 1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 0.2740 2.0672 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5248 1.6973 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9385 -1.1464 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9489 -1.7707 -1.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3340 -1.0274 -2.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0198 -1.8154 -0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0131 1.0412 2.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6719 2.2297 -0.9459 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0622 -0.9139 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6823 0.1612 1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0953 0.7417 -0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6645 -0.7930 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2251 -1.8841 1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9666 -2.4103 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9109 -2.3028 1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9079 0.9945 2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 -0.4605 2.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7809 -1.2237 1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0256 -2.3001 -2.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 -1.8359 -2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 -0.0717 -2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0360 -1.1732 -3.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9145 -2.3765 -1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8596 0.3788 2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8724 1.6562 3.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2861 1.7094 1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5876 2.1406 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7787 1.7210 -1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3787 0.1121 -0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8435 -1.4055 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9276 -1.4675 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 17 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 M END > 285 > 283.794 > C15H22ClNO2 > 4169 > 8 > 3 25 50 8 68 57 27 63 41 66 21 22 48 42 43 40 70 31 56 19 5 49 39 54 12 47 64 16 60 36 35 15 30 32 14 6 67 7 62 26 44 55 9 65 51 29 46 33 37 53 38 69 24 20 59 73 4 13 10 28 23 2 11 58 74 61 17 72 18 34 71 52 45 1 > 20 1 -0.29 11 0.14 12 0.57 13 -0.15 14 -0.15 15 0.14 16 -0.15 18 0.35 19 0.28 2 -0.56 28 0.15 29 0.15 3 -0.57 33 0.15 4 -0.48 5 0.3 6 0.12 7 -0.14 8 0.28 9 -0.14 > 7 > 4 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 6 6 7 9 13 14 16 rings > 19 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000104900000003 > 817231 > 20297 > 10165383 225 17702656817286594784 11582403 64 16323358813262124240 12617007 42 18337404789664518567 13583140 156 17908393915577094874 13898156 1 17098078034713035268 14142880 1 16695505342774427064 14817 1 15297209281371672884 15163728 17 16157115159187279653 15501101 241 17917999351566277355 15881359 60 18124563557341388260 16752209 62 17822010853080618491 16945 1 17560789996933960838 17357779 13 18270954636171971957 20233049 118 17675927594851609771 20344682 1 18272656731600736622 20600515 1 18261382373549899353 20645476 183 16308538933770096116 22112679 90 17900856801469338821 229495 10 16987980735562724785 23402539 116 18336831870781137199 23419403 2 18058441024033366381 23557571 272 18337108969032990928 23559900 14 18262235504647875334 2748010 2 18339913810310688541 298252 57 17331704824920150820 3052486 1 17970068842630410449 31174 14 17775281634337704266 3286 77 17632298930137349458 394222 165 17684372033015979145 4175511 376 17973469846273391261 6442390 28 171 [...truncated...] > 376.16 5.44 3.1 2.08 6.7 4.09 -0.08 -3.07 -1.84 -0.75 1.61 -1.52 -0.14 0.99 > 754965 > 2245 > 2 5 10 $$$$ 4201081 Mrv0541 06191410013D 33 34 0 0 0 0 999 V2000 -4.5393 -2.0101 0.3253 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8254 -1.5970 0.2118 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.2615 -0.4007 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0037 2.5781 0.4405 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2001 0.3970 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3149 0.4821 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 3.4684 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0761 0.1730 -1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 -0.1349 -1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4461 -0.1884 1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8928 0.4402 1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1981 -0.6361 -1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0439 -0.8415 -1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5679 -0.9977 1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0861 -0.2661 1.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4440 -1.2214 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6616 -0.9070 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 1.6144 -1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9163 3.1434 0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0338 2.3716 1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2359 3.7091 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 2.9925 0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1251 4.4090 0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 0.6212 -2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3747 -0.0901 -2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7895 -0.0217 1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4689 0.9132 1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8728 -0.8024 -1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4869 -1.3392 -2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7561 -1.4487 2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5561 -0.3125 2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0325 -2.0548 -0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1113 -1.5377 1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 32 1 0 0 0 0 2 17 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 18 1 0 0 0 0 4 7 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 10 14 2 0 0 0 0 10 26 1 0 0 0 0 11 15 2 0 0 0 0 11 27 1 0 0 0 0 12 16 2 0 0 0 0 12 28 1 0 0 0 0 13 17 2 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 M END > 286 > 228.2863 > C15H16O2 > 4201081 > 6 > 1 4 5 2 3 > 25 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 0.08 2 -0.53 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.29 30 0.15 31 0.15 32 0.45 33 0.45 5 -0.14 6 -0.14 8 -0.15 9 -0.15 > 3 > 5 1 1 donor 1 2 donor 1 7 hydrophobe 6 5 8 10 12 14 16 rings 6 6 9 11 13 15 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00401A7900000001 > 46485 > 25371 > 10618630 7 18410014333870128238 11132069 177 12391519715096355531 11578080 2 16915629610907507945 12251169 10 15769779065103705174 12363563 72 18410294730741618687 12532896 13 17693094063505992597 12553582 1 18339661004230090223 12633257 1 16343698854826025358 12707595 3 18335420231015897975 12714826 92 18059304141009206892 13296908 3 18410287034107346837 13583140 156 14045449016999802939 14115302 16 17821446846180035973 14252887 29 18341891956398829200 14341114 328 15195283187366274162 14787075 74 17970906889649886296 15422964 175 18343310257705953559 15885798 251 18411706495556456817 15906896 17 17973740085937928545 16752209 62 17894620436088503531 1813 80 18200888351748696949 18186145 218 11242244117710834280 19765921 60 11386637585545284981 19862831 5 17167863045574851234 200 152 18113620084030087042 20361792 2 18341897423939818981 20645477 70 18120366816633444935 20671657 53 18338238270886150553 20832881 197 18261396680713599115 20871998 22 18340485668079107257 2 [...truncated...] > 338.11 7.32 2.44 1.31 1.99 2.63 -0.09 -6.36 0.34 -1.39 0.3 0.05 -0.21 0.38 > 722601 > 1879 > 2 5 10 $$$$ 42027 Mrv0541 06191410013D 33 37 0 0 0 0 999 V2000 5.5483 0.6185 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0183 -0.2507 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4251 -0.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8911 0.8405 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4650 -1.5771 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3062 0.5832 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9401 1.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3225 -1.1284 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7635 -0.7579 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8429 -1.8109 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3294 2.1378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4365 -2.6501 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0508 2.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8124 -2.4296 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3279 1.4875 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7055 -0.8948 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3010 1.5941 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2041 0.4054 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1401 -1.0441 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6663 1.2964 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0862 -0.0241 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2073 -2.8388 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9594 3.0237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0752 -3.6768 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4172 3.3802 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4800 -3.2887 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7329 2.4979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3977 -1.7350 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0325 2.6474 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4906 -2.0748 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3963 2.1006 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1455 -0.2619 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0047 -0.2404 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 5 10 2 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 17 2 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 8 16 2 0 0 0 0 9 10 1 0 0 0 0 9 19 2 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 18 2 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 20 1 0 0 0 0 17 29 1 0 0 0 0 19 21 1 0 0 0 0 19 30 1 0 0 0 0 20 21 2 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 M END > 287 > 268.3087 > C20H12O > 42027 > 6 > 1 > 25 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 20 -0.15 21 -0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 30 0.15 31 0.15 32 0.15 33 0.45 > 0 > 6 1 1 donor 6 2 3 4 7 11 13 rings 6 2 3 5 8 12 14 rings 6 2 4 5 6 9 10 rings 6 3 7 8 15 16 18 rings 6 6 9 17 19 20 21 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0000A42B00000001 > 763933 > 306 > 10411042 1 17113819592786996935 10616163 171 18411420656735023095 10906281 52 18336565866492696512 10967382 1 18410573955091993798 1100329 8 18339923847860177960 11112241 14 16627968893379387024 11471102 20 18410571773285511327 11578080 2 16880181209629512255 12011746 2 18410856563966438156 12236239 1 17775003466965573417 12403814 3 17603581924245254493 12592029 89 18408324380134899291 12838862 33 18339060658049371400 13132413 78 18412826871855807997 13140716 1 18266176330003689560 138480 1 17834113048186364419 13862211 1 18410569587326817418 14790565 3 18337679710400504756 15099037 51 18411139164409196540 15196674 1 18410575058914543046 15442244 35 18195809561896057915 15536298 74 18343021060240666887 1601671 61 18410292501759067608 16945 1 18122906421519741830 19591789 44 18338516442748323151 200 152 18131911568249379889 20028762 73 18057604472211584871 20905425 154 18196655090437606302 21267235 1 18410865368654883790 21279426 13 18267023855916001172 21421861 104 17 [...truncated...] > 426.3 8.98 2.65 0.61 1.41 0.48 0 -1.81 0 -0.44 0 0.02 0 0 > 1004715 > 2163 > 2 5 10 $$$$ 4211 Mrv0541 06191410013D 28 29 0 0 1 0 999 V2000 0.5311 -3.4877 0.0176 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2541 -2.8230 0.4328 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3723 -0.1497 -2.4626 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1888 1.3987 0.0393 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 -0.8791 -0.2460 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0213 -0.3139 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4188 0.1927 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5794 -2.1942 0.5785 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5362 0.4058 -1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7955 -0.5042 0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3362 0.5501 -0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3818 0.7451 1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8251 0.9348 -1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0843 0.0250 1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2805 1.5251 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3263 1.7200 1.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5993 0.7444 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2754 2.1101 0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4602 -1.2120 -1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4145 -2.0571 1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9456 0.5632 -2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4317 -1.0383 1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 0.4480 2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2131 1.4936 -2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6748 -0.1268 1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0269 1.8402 -1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3246 2.1733 2.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0110 2.8687 0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 3 11 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 10 14 2 0 0 0 0 10 22 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 23 1 0 0 0 0 13 17 2 0 0 0 0 13 24 1 0 0 0 0 14 17 1 0 0 0 0 14 25 1 0 0 0 0 15 18 1 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 16 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > 288 > 320.041 > C14H10Cl4 > 4211 > 6 > 1 5 8 7 4 2 10 3 9 6 > 26 1 -0.29 10 -0.15 11 0.18 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.18 18 -0.15 2 -0.29 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.18 4 -0.18 5 0.29 6 -0.14 7 -0.14 8 0.58 9 -0.15 > 3 > 2 6 6 9 10 13 14 17 rings 6 7 11 12 15 16 18 rings > 18 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000107300000001 > 530115 > 10149 > 11578080 2 13240265751478944795 11640471 11 18127965317695698057 121448 382 18272362105091183114 12173636 292 18411706503624119380 12633257 1 15719689679082322741 12788726 201 18048895278787266590 13140716 1 18335144129159845714 13583140 156 17703497905348682930 13675066 3 16660359282231873988 13764800 53 18271538558160412803 14142880 1 18334013921490034125 14787075 74 18201154447212327129 15309172 13 18187368692317379117 15342168 16 18262523589463346661 15490181 8 18338230458124874331 15534591 1 18202285771098375021 15775835 57 18200309914180408745 16752209 62 18264761237106694234 16945 1 17274810334048180249 1741750 31 18410577305604334768 18186145 218 18268436741295485364 18981168 100 18266762227941285159 19765921 60 18200871760627571257 204376 136 18335986393409736512 20510252 161 18268715089530898754 20671657 1 18122634859338327222 20871999 31 16558738006503414173 21339142 149 18202281428844318805 21339142 36 18055346100965450383 21524375 3 18129665183946434265 2 [...truncated...] > 377.91 6.9 2.93 1.62 7.38 3.02 0.58 -4.99 0.17 -1.83 -0.72 -0.99 -0.43 -0.59 > 76969 > 2119 > 2 5 10 $$$$ 42131 Mrv0541 06191410013D 21 23 0 0 0 0 999 V2000 -2.0375 -2.8349 0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4724 2.4741 -0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3307 -0.5945 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7407 -1.5502 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0495 0.6030 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 0.5887 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3472 -0.7307 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8449 -0.7526 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9465 1.5970 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 -1.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4907 1.5626 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 -1.1996 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2919 1.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6477 -0.1459 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8278 1.1433 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1565 -0.2141 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6663 2.6470 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2517 2.6220 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4124 -2.2544 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6206 1.8870 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2025 -0.5106 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 10 2 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 M END > 289 > 271.527 > C12H5Cl3O > 42131 > 4 > 1 > 19 1 -0.18 10 0.18 11 -0.15 12 -0.15 13 0.18 14 0.18 15 -0.15 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.28 7 0.14 8 0.14 9 -0.15 > 0 > 4 1 4 acceptor 5 4 5 6 7 8 rings 6 5 7 9 10 13 14 rings 6 6 8 11 12 15 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000A49300000001 > 334347 > 20499 > 10608611 8 18412260649137521320 10616163 171 18339927116246238502 10967382 1 18410575089132275426 11132069 177 18339075003292426536 11471102 20 18410570708154727454 11578080 2 16914802898316678371 12251169 10 18409448098356396242 12390115 104 18200331926193970401 12500047 106 18411131411877455408 13140716 1 18050293870995176857 13221675 6 18410293631224716187 13380535 76 18341329989892886503 14144814 61 18409729538994448152 14325111 11 18410856542644868000 15196674 1 18410573955224057476 15219456 202 18341897355077826420 15309172 13 18267031561403971025 15442244 35 18337669698899822338 15536298 74 18342176665828856668 16945 1 18410575097548026278 17802600 8 18411695499997164736 17804303 29 18339646642333900734 18186145 218 18270123392116844772 193761 8 15168264149470650466 200 152 18131343116585335901 20510252 161 18271810094846856449 21029758 11 18343294899356576825 21267235 1 18410020935287895466 21501502 16 18409446994707985230 2334 1 18266741462011538950 23402539 [...truncated...] > 329.01 7.39 2.49 0.62 1.65 0.32 0 -1.07 0 -1.93 0 -0.03 -0.01 0 > 714573 > 184 > 2 5 10 $$$$ 42134 Mrv0541 06191410013D 21 23 0 0 0 0 999 V2000 3.0923 -2.8334 -0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2308 2.1073 -0.0016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 2.4302 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8840 -1.0490 0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2017 -1.6726 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6048 0.4402 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8194 0.5029 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9289 -0.9130 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2612 -0.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6530 1.3789 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 1.5302 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2333 -1.4045 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6035 -1.1916 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9752 0.9146 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 1.1837 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2576 -0.4533 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5404 -0.1540 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4308 2.4426 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4698 2.5712 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4288 -2.4712 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6023 -0.3957 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 17 21 1 0 0 0 0 M END > 290 > 305.972 > C12H4Cl4O > 42134 > 4 > 1 > 19 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 0.18 14 0.18 15 0.18 16 0.18 17 -0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.18 5 -0.28 8 0.14 9 0.14 > 0 > 4 1 5 acceptor 5 5 6 7 8 9 rings 6 6 8 10 12 14 16 rings 6 7 9 11 13 15 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000A49600000001 > 321598 > 20499 > 10411042 1 17113819588381123431 10608611 8 18410008831932905317 10616163 171 18340207513107088567 10967382 1 18338517542212283270 10980938 120 18410856577273294018 11405975 8 18338518513180834681 11471102 20 18410853299997060302 12390115 104 18270700738901265441 12507560 40 18408045100287201657 13140716 1 18336546006194486075 13380535 76 18263361546309530026 14144814 61 18410292505885048073 14325111 11 18410575080447421281 14576447 43 17985532601833811567 14790565 3 18120100730446103812 14866123 147 16613926592125745458 15042514 8 17256240446360714818 15196674 1 18410856547050423205 15219456 202 18409449180492930525 15375462 6 18410012160511123014 15442244 35 18267585697941978530 15536298 74 18413671301107131406 16945 1 18266741457669183334 17492 89 18411418384671391395 17804303 29 18265620883332033279 18186145 218 17822008657977829103 200 152 18130497588101725527 20510252 161 18342741827738129465 20645477 70 18342176648253771190 21267235 1 18411145735561862494 215015 [...truncated...] > 351.46 8.79 2.69 0.62 3.54 0.19 0 -2.03 0 -1.83 0 0 -0.01 0 > 753071 > 2003 > 2 5 10 $$$$ 42138 Mrv0541 06191410013D 21 23 0 0 0 0 999 V2000 -1.2274 2.7639 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2960 1.8442 -0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9467 -1.2755 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2763 2.1205 0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1531 -0.9802 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1254 -1.9672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6471 0.1582 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 0.1980 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9928 -1.1896 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1985 -1.1282 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 1.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 1.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3049 -1.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5347 -1.5248 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0095 0.6707 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3138 -0.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1081 0.8415 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4881 -0.5024 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 2.2596 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5170 -2.7236 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8064 -2.5746 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 M END > 291 > 340.417 > C12H3Cl5O > 42138 > 4 > 1 > 19 1 -0.18 10 0.14 11 0.18 12 -0.15 13 -0.15 14 -0.15 15 0.18 16 0.18 17 0.18 18 0.18 19 0.15 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.28 9 0.14 > 0 > 4 1 6 acceptor 5 6 7 8 9 10 rings 6 7 9 11 13 15 16 rings 6 8 10 12 14 17 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000A49A00000001 > 390861 > 20499 > 10498660 4 18409449171993154125 10608611 8 18411134731992624776 10967382 1 18338516464133241989 1100329 8 16970549915634054528 11132069 177 18412821369781071257 11471102 20 18410853304350160302 11578080 2 16663167279508824535 12236239 1 17895195472549530370 12390115 104 18271263675943287713 12403259 226 18411695470201626888 12403259 415 18411133640912864440 12403260 363 18410286987237149008 13140716 1 18409450267124918505 13288520 33 18412546491837398815 13862211 1 18410851083683672375 14790565 3 18412270514946646561 15196674 1 18410855468723592005 15442244 35 18193555567375391298 15536298 74 18413389860764426724 16945 1 18266459797972001159 17492 89 18337952294520846451 17802600 8 18411978057516370722 17804303 29 18411703166803665588 18186145 218 18040710359890574806 19591789 44 18411418453258453715 200 152 18060134336364410535 20510252 161 18341896298705983777 20645477 70 18342460344166384766 21029758 11 18341045320183187481 21267235 1 18410301314905637767 21501502 [...truncated...] > 373.91 9.45 2.54 0.62 1.75 1.07 0 -0.03 0 -0.43 0 0 0.02 0 > 793801 > 2155 > 2 5 10 $$$$ 42272 Mrv0541 06191410013D 54 55 0 0 1 0 999 V2000 -2.3323 2.0515 -1.3541 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0288 -2.0797 0.8703 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6266 2.8920 -0.2309 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3541 1.5985 -0.4565 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0202 0.3465 0.2944 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5292 2.9451 0.7646 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9884 -0.9039 -0.5897 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2456 4.1844 -0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7001 -2.2412 0.1346 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0404 3.1755 2.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3592 -2.2412 0.8966 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8295 -3.3950 -0.8865 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1211 -2.0278 0.0335 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5687 -4.7748 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0997 -1.3126 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9632 -0.7992 1.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3264 -1.0446 -0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2803 0.2502 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0535 -0.0179 1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4166 -0.2631 -1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4456 1.0857 -0.6797 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1015 2.5717 -0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3772 1.6202 -0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0641 0.4246 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7769 0.2095 1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 2.0620 0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8595 3.7766 0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2618 -0.7551 -1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9635 -0.9848 -1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7921 4.6186 0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9576 4.0675 -1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4858 4.9040 -0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4899 -2.3821 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7183 2.3752 2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2019 3.2060 2.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5809 4.1238 2.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3784 -1.4770 1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2467 -3.1795 1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8455 -3.3862 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1502 -3.2345 -1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2115 -1.0515 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0365 -2.8125 -0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1865 -4.9481 0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8121 -5.5466 -1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5179 -4.9058 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7907 -1.0041 2.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6959 -1.4486 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7179 0.3779 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5853 -0.0649 -2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8170 0.7567 -1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2785 0.9344 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3015 2.7627 -1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9797 3.1503 -1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7693 2.9427 0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 17 20 2 0 0 0 0 17 47 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 M END > 292 > 304.4669 > C20H32O2 > 42272 > 14 > 1 16 25 38 46 18 5 24 37 12 7 31 42 4 56 21 23 49 3 33 40 41 15 13 22 44 19 8 28 39 36 35 10 32 54 9 55 11 29 6 17 45 48 20 53 52 26 50 34 47 51 27 2 14 43 30 > 20 1 -0.3 13 0.28 15 0.08 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.36 20 -0.15 21 0.14 23 0.1 3 -0.04 4 -0.05 46 0.15 47 0.15 48 0.15 49 0.15 5 0.09 6 0.09 8 0.09 > 106 > 7 1 1 acceptor 1 10 hydrophobe 1 14 hydrophobe 1 2 acceptor 1 22 hydrophobe 5 5 7 9 11 12 hydrophobe 6 15 16 17 18 19 20 rings > 22 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 0000A52000000001 > 466721 > 35523 > 10498660 4 18412260631825380690 10670039 82 18264211477820427700 10708813 3 18186242844398992220 10937287 8 18122621657035809045 11059048 146 18054521213799499312 12107183 9 18045203957072461186 12173636 292 18267293241124529247 12788726 201 18334851757856262899 14081887 123 18340195362654514506 14123250 116 18127979606957109089 14251757 5 18413390955601311649 14251764 38 18335988661928468036 14251764 75 18052262799773517281 14363568 33 17401499636907581000 14739800 52 18119512479277639968 15961568 22 17762890370500679016 17818456 19 18193535806273580754 20101258 96 17975984477197071315 20531524 4 18128793378900965360 21033650 10 18262819448797215038 21864079 5 18261675883114370638 22749437 52 18192987110909880113 235170 7 16701725095216174468 23557571 272 18200881771832750542 469060 322 17970090965937932985 5048184 11 18264490576899754980 6034566 193 18194133927561499985 6299153 45 18115298979026279322 7808743 9 18410011039830724240 9981440 41 18121768436266031963 > 441.01 10.05 5.93 1.39 13.9 0.3 0.45 4.23 -2.27 -9.25 -0.19 0.2 0.64 -1.11 > 87931 > 2639 > 2 5 10 $$$$ 4277 Mrv0541 06191410013D 40 41 0 0 0 0 999 V2000 -0.0051 -2.1001 0.6892 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 -0.3943 -0.3816 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 -0.3901 -0.3841 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4854 -0.8644 -0.0867 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4826 -0.8626 -0.0877 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4584 -0.5017 -1.2136 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9734 -0.3269 1.2629 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9696 -0.3260 1.2626 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4579 -0.5017 -1.2133 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7740 0.9935 -1.2552 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2897 1.1680 1.2172 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2889 1.1683 1.2173 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7762 0.9929 -1.2545 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2681 1.5025 0.0956 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2694 1.5010 0.0969 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0007 -1.0582 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4355 -1.9583 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4318 -1.9566 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0518 -0.8141 -2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3948 -1.0554 -1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8820 -0.8694 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2283 -0.5158 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2234 -0.5135 2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8769 -0.8702 1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3931 -1.0571 -1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0521 -0.8136 -2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8841 1.5581 -1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5381 1.1830 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7123 1.4822 2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3634 1.7381 1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3637 1.7402 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7107 1.4819 2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5415 1.1810 -2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8876 1.5589 -1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2443 1.0542 0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4189 2.5868 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2444 1.0508 0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4224 2.5851 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 0.4972 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0372 0.5015 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 2 39 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 3 40 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 17 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 6 10 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 12 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 14 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 M END > 293 > 224.3425 > C13H24N2O > 4277 > 8 > 1 14 4 18 7 2 19 11 17 8 12 15 3 13 20 10 9 5 16 6 > 8 1 -0.57 16 0.69 2 -0.73 3 -0.73 39 0.37 4 0.3 40 0.37 5 0.3 > 64 > 5 1 1 acceptor 1 2 donor 1 3 donor 6 4 6 7 10 11 14 rings 6 5 8 9 12 13 15 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 000010B500000001 > 64889 > 25423 > 10498660 4 18272649047635381145 11543360 7 16774074102621462615 12363563 72 10592044660924326190 12670546 177 15769773571809034621 12707595 3 11383826078093462342 12788726 201 17975121360121173074 12892183 10 14779268613516354085 13296908 3 10159697984279259867 13583140 156 15357972425359119983 13675066 3 14707199998597612791 14123260 362 18342462547199510853 1420 369 8646764495707680781 14252887 29 8070024459155981222 14289901 80 14418140637870405390 15239154 128 18412268336891500404 15239191 94 9079115574477856789 1813 80 9871467651103744571 18186145 218 18342182158770404798 18915474 69 12391509819227980780 19050596 39 14562528487834670796 193927 3 9367344868350732941 20112054 13 18113902654154620143 20281475 54 8430317952330795354 20432913 95 11602542030618096893 20645477 70 16415212182403008870 20671657 53 11455880352480529051 21065199 12 14562527375243072740 21503847 285 17603876593862723236 21713013 43 14549013312433879061 21864079 5 18411422799549209504 2207910 [...truncated...] > 313.44 9.96 1.65 1.44 0 0.12 -0.04 4.59 -1.46 0 0.22 0 0.14 0 > 62337 > 1826 > 2 5 10 $$$$ 42839 Mrv0541 06191410013D 21 23 0 0 0 0 999 V2000 -1.2664 2.9258 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9019 -3.1219 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3911 2.0498 -0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2237 2.1005 0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9984 -1.0277 -0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0590 -1.8488 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 0.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6644 0.2938 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1511 -1.0349 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 -1.0456 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7621 1.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6751 1.2728 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4779 -1.4620 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3635 -1.4859 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1055 0.8906 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4545 -0.4619 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0144 0.8603 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -0.4954 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4357 2.3309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6005 -2.5441 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5054 -0.7481 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 3 15 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 13 16 2 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 M END > 294 > 340.417 > C12H3Cl5O > 42839 > 4 > 1 > 19 1 -0.18 10 0.14 11 0.18 12 -0.15 13 0.18 14 -0.15 15 0.18 16 -0.15 17 0.18 18 0.18 19 0.15 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.28 9 0.14 > 0 > 4 1 6 acceptor 5 6 7 8 9 10 rings 6 7 9 11 13 15 16 rings 6 8 10 12 14 17 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000A75700000001 > 37041 > 20499 > 10319926 262 18269533024062767666 10411042 1 17689999363512579467 10498660 4 18410013260176231892 10608611 8 18411697690525450680 10616163 171 18411982468253280566 10967382 1 18266459810740650629 11132069 177 18411976957735867160 11405975 8 18409728452531285314 11578080 2 17273958311273377731 12251169 10 18336263427674930674 12403259 226 18341326786237758296 13140716 1 18410293618292172923 13380535 76 18269554953485252639 138480 1 16897364210298396259 14787075 74 17537720275782788234 14790565 3 18196660592718961249 15042514 8 18409452492461699363 15196674 1 18410856577004450468 15442244 35 18265330608420903282 15536298 74 18413389860854129972 16945 1 18338517413468941319 17492 89 18410012182445824274 17804303 29 18411984633164074388 18186145 218 18040991839257178838 200 152 17774995769788093143 20510252 161 18341615974521772793 20645477 56 18335705988238565629 21065198 57 18411136931231982818 21267235 1 18410019839997492411 21501502 16 18410009961640984570 21524375 3 [...truncated...] > 373.91 8.42 3.09 0.62 4.73 0.02 0 -1.1 0 -2.07 0 0 -0.02 0 > 793885 > 2153 > 2 5 10 $$$$ 42851 Mrv0541 06191410013D 47 47 0 0 0 0 999 V2000 -0.0815 -0.6800 0.0126 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 -2.7611 -0.0207 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0617 1.2959 -0.0098 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7211 0.3788 0.0871 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1635 -0.1347 0.0539 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6762 -0.7375 0.0234 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2078 0.9838 0.0433 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2580 -0.1688 0.0361 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6244 0.4169 -0.0633 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2099 -1.2726 0.0146 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6651 1.5242 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1359 -1.5419 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4224 -0.8009 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8397 0.5917 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4239 0.5939 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6298 -1.4994 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6325 1.2902 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8384 -0.8031 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3216 0.5796 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0737 2.7449 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5717 0.9665 1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5666 1.0625 -0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2963 -0.7582 -0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3345 -0.7843 0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8127 -1.4125 0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8270 -1.3308 -0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0164 1.6536 -0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1141 1.5826 0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1069 0.4940 -0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1064 0.4559 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8300 -0.2340 0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7134 -0.1980 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3179 -1.9099 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3305 -1.8865 -0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6241 2.1415 0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6700 1.0970 -0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5068 2.1730 -0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5075 1.1770 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6495 -2.5859 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5809 2.3744 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7502 -1.3919 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1768 1.2647 -0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4307 -0.0521 0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4144 -0.0355 -0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0952 3.1415 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5771 3.1649 -0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5929 3.1246 0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 3 14 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 18 2 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 M END > 295 > 277.4018 > C17H27NO2 > 42851 > 1 > 1 58 24 2 61 36 74 29 62 32 70 72 77 78 41 13 37 65 9 59 4 75 19 53 5 12 55 7 6 64 54 38 51 45 76 50 73 27 63 15 71 49 11 31 28 10 52 42 69 8 66 22 56 16 68 35 60 18 46 14 57 17 25 3 48 20 23 21 26 39 30 67 44 43 34 40 47 33 > 17 1 -0.43 10 0.28 12 0.63 13 0.09 14 0.1 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.37 2 -0.57 20 0.37 3 -0.84 38 0.15 39 0.15 40 0.15 41 0.15 > 10 > 6 1 11 hydrophobe 1 2 acceptor 1 3 cation 3 4 6 8 hydrophobe 3 5 7 9 hydrophobe 6 13 14 15 16 17 18 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000A76300000001 > 46454 > 30458 > 10 15 18186239519634758338 10411042 1 17906452487586704831 106641 1 17749394771744678795 10730089 173 18412826893441316688 11315181 36 17967812790403352811 12091667 2 18411982502802773474 125118 31 18336547218504794196 14251764 18 18187641423563607994 14344974 52 17775277317705544121 14556957 393 15267073587599557008 14729087 3 18412261740375439760 14933364 13 18411419523274606864 15048467 5 18409448085803836170 15183329 4 18059858351136574498 15461852 350 17846213405582931630 155225 1 18410855439366033953 15690457 1 9727634995442123668 15716309 27 11530486635993606746 1577012 14 18335413565580394450 15778101 99 18409167740393299746 16989713 51 17487891422514505239 1768 4 18342185432290144873 18006028 8 10809346641870472911 20281389 69 18187080638115389804 20526848 3 18408044000696562996 20554085 129 17846483826216487042 20621476 66 18334015012833596822 20621476 8 18411140221820509910 21095123 293 17676212377618167420 21150785 3 14620794903831843052 21304253 13 183345 [...truncated...] > 394.87 26.94 2.11 0.6 54.45 0.1 0 18.27 -0.55 -2.8 -0.01 0.04 0.01 -0.11 > 779224 > 2365 > 2 5 10 $$$$ 42948 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 0.4135 2.0835 -2.1036 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 2.0839 2.1033 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7880 -2.0863 1.7245 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.7880 -2.0866 -1.7241 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.3880 -0.0106 -0.5362 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.3880 -0.0105 0.5362 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7212 0.0365 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7212 0.0365 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3659 0.8730 -0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3659 0.8732 0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4660 -0.8342 0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 -0.8343 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 -0.8685 0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8556 -0.8686 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7556 0.8386 -1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7556 0.8388 1.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5005 -0.0322 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5005 -0.0322 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9613 -1.4865 1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9614 -1.4868 -1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 1.4918 -1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2572 1.4921 1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 M END > 296 > 627.584 > C12H4Br6 > 42948 > 6 > 2 1 > 20 1 -0.11 10 0.11 11 -0.15 12 -0.15 13 0.11 14 0.11 15 -0.15 16 -0.15 17 0.11 18 0.11 19 0.15 2 -0.11 20 0.15 21 0.15 22 0.15 3 -0.11 4 -0.11 5 -0.11 6 -0.11 9 0.11 > 1 > 8 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 hydrophobe 6 7 9 11 13 15 17 rings 6 8 10 12 14 16 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000A7C400000002 > 510814 > 40601 > 10062212 137 18342174497002591927 10366900 7 15698005102121208810 10610426 29 18266719381331417153 11578080 2 18122308424628540516 11582403 64 15726395858308748101 12236239 1 18410580582221230794 12788726 201 18200319822727632809 13134695 92 17749106707734534284 13140716 1 17605286279728786296 14115302 16 18341338885271082509 14178342 30 16629982013550098967 14251757 17 15791723083800460341 14386348 63 16128664049992832423 14576447 43 18189045546635081646 14787075 74 18128249198212914400 15375358 24 15936416645684986616 15375462 189 18411982481111276227 16945 1 18410849962570165829 17357779 13 17240477001128489252 1813 80 18116442444664066670 18175812 5 15697998543674603236 18186145 218 15285351778336073599 18222031 100 17203313563875721519 200 152 18186519903695089201 20279233 1 15647062555479910474 20600515 1 17274558588919911169 20645477 70 17167859725818638402 21452121 71 18128812122148221995 22112679 90 18270981105681240701 2297311 6 17417826027834404228 23175994 [...truncated...] > 406.09 9.65 2.09 1.99 0 0 0 4.08 0 0 0 0 -0.56 -2.58 > 788874 > 2487 > 2 5 10 $$$$ 42844 Mrv0541 06191410013D 21 23 0 0 0 0 999 V2000 1.7083 2.5825 -0.0033 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8379 2.3179 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7281 1.3932 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9256 -0.7153 -0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0224 -2.0453 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4801 0.1596 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9389 0.0221 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9906 -1.1348 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1914 -1.3462 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3863 1.2360 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 0.9045 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3510 -1.4387 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 -1.9056 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7606 0.9616 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3309 0.3711 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2319 -0.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5410 -1.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0409 2.2644 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6941 -2.4673 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6231 -2.9780 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5514 -1.4140 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 17 21 1 0 0 0 0 M END > 297 > 305.972 > C12H4Cl4O > 42844 > 4 > 1 > 19 1 -0.18 10 -0.15 11 0.18 12 -0.15 13 -0.15 14 0.18 15 0.18 16 0.18 17 -0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.18 5 -0.28 8 0.14 9 0.14 > 0 > 4 1 5 acceptor 5 5 6 7 8 9 rings 6 6 8 10 12 14 16 rings 6 7 9 11 13 15 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000A75C00000001 > 362252 > 20499 > 10411042 1 16321185985629210467 10608611 8 18410009922880829325 10967382 1 18410855486082607876 10980938 120 18409731746829223274 11132069 177 18337667525271746232 11471102 20 18410571803424336798 12251169 10 18408885173951180622 12390115 104 18271262550577414633 12403259 226 18408598137240098901 13140716 1 17904763632575827306 13380535 76 18409167757383238858 14144814 61 18410293592606803946 14325111 11 18410855438653338304 14790565 3 18263934405032844748 15196674 1 18410575054630079780 15219456 202 18410856533996709807 15442244 35 18267021657061673722 15536298 74 18342176652827968750 16945 1 18338234989352008966 17492 89 18411981321766323615 17802600 8 18409726283388301061 18186145 218 18201447938726777592 200 152 18202275918933943631 20510252 161 18343023272560261849 20645477 70 18343022151400133486 21267235 1 18411145718461166542 21501502 16 18410290281150179787 21524375 3 18335984263179758550 221490 88 18409456859942383355 2334 1 18410855434653919522 23402539 116 [...truncated...] > 351.46 8.41 2.5 0.62 1.77 0.73 0 1.83 0 -0.17 0 0.01 0.02 0 > 754435 > 1996 > 2 5 10 $$$$ 43226 Mrv0541 06191410013D 34 36 0 0 1 0 999 V2000 0.8804 2.5939 1.5872 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5275 -0.6297 -0.7865 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3810 0.0518 2.0369 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5996 -3.1365 -1.1760 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0619 -2.6216 0.6689 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2904 -0.0751 0.5812 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1550 -0.2136 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9408 1.2514 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1866 -1.3067 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6577 0.3739 -0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0044 -0.9301 1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4443 2.4422 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9849 1.1008 -0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8506 -2.0682 -0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2680 -1.5692 0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0096 0.2447 -1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3565 -1.0591 0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0510 3.6023 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5916 2.2609 -1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8590 -0.4718 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1247 3.5116 -0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6747 -3.3520 -0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0254 0.9157 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6374 -1.4138 1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3848 0.1744 -1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3949 0.5322 2.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0009 -1.9003 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5932 -0.9796 1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3865 0.7028 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0060 -1.6233 1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6989 4.5846 0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4229 2.1920 -1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5960 4.4147 -1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2943 -4.2034 -0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 20 1 0 0 0 0 3 6 1 0 0 0 0 3 26 1 0 0 0 0 4 14 2 0 0 0 0 4 22 1 0 0 0 0 5 15 1 0 0 0 0 5 22 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 10 23 1 0 0 0 0 11 17 2 0 0 0 0 11 24 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 13 25 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 20 2 0 0 0 0 16 29 1 0 0 0 0 17 20 1 0 0 0 0 17 30 1 0 0 0 0 18 21 1 0 0 0 0 18 31 1 0 0 0 0 19 21 2 0 0 0 0 19 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 M END > 298 > 331.196 > C17H12Cl2N2O > 43226 > 6 > 1 3 6 7 9 5 4 12 2 8 11 10 > 34 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 -0.15 14 0.16 15 0.16 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 0.18 21 -0.15 22 0.47 23 0.15 24 0.15 25 0.15 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.68 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.62 5 -0.62 6 0.71 7 -0.14 8 -0.14 9 -0.14 > 3 > 7 1 3 acceptor 1 3 donor 1 4 acceptor 3 4 5 22 cation 6 4 5 9 14 15 22 rings 6 7 10 11 16 17 20 rings 6 8 12 13 18 19 21 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000A8DA00000001 > 898786 > 35522 > 10764073 3 15043637242282964858 11578080 2 18130219488173329281 11640471 11 17823145514757772052 11833330 49 18335414707503481957 12035758 1 18342174479796005217 12054548 360 18337955726193765581 121448 382 17983560932081008129 12553582 1 18265329684702858554 12643181 29 17906745700904221614 12714826 92 18413393150435387258 12788726 201 18260544515545901275 13140716 1 18339920519112733345 13149001 5 18198036184248087213 13583140 156 17845634981917650242 13681431 1 17834113430553790371 14790565 3 18339648815657041521 15490181 8 17690002236760512171 15906896 17 18187653440206953635 16752209 62 18337379466031361318 16945 1 18261954037828413889 17492 54 18115578236998635477 1813 80 18053405441172346134 20600515 1 17843710934424524063 20602899 9 17986109600192305578 20645476 183 18190738626879512860 20691752 17 17975407237348801402 20905425 154 18196653114990624628 21330990 113 17983048611665938803 21524375 3 17825672144769693140 22182313 1 18124858290966745577 2255824 54 [...truncated...] > 440.66 6.15 4.41 1.43 9.84 0.18 -0.27 1.1 2 -5.99 0.42 0.07 -0.24 0.55 > 960907 > 2406 > 2 5 10 $$$$ 43234 Mrv0541 06191410013D 39 41 0 0 1 0 999 V2000 1.2260 -1.4973 -1.8895 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0990 0.0060 -0.1679 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5655 -0.7597 -0.1488 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2742 0.8043 1.5707 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8589 1.7470 -0.6163 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3729 2.6064 0.2637 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9918 1.5529 -0.9620 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0944 0.4694 0.2174 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0227 -1.3151 1.0860 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3355 -0.0901 1.9055 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2126 -2.2212 0.8539 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4155 1.5699 -0.7124 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6046 0.3302 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8288 -3.4652 0.0506 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1909 -0.5357 -0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4130 1.0953 0.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0300 -4.3604 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5799 -0.6361 -0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8017 0.9948 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8111 1.1228 -1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3853 0.1292 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6753 2.4525 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1874 -1.8698 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2994 0.3571 1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3237 -0.2924 2.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9926 -1.6784 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6387 -2.5264 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2014 1.3456 -1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 2.5418 -0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0641 -4.0352 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3954 -3.1740 -0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9873 1.7876 1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4745 -4.7014 0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7985 -3.8301 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7289 -5.2429 -0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0367 -1.3107 -1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4171 1.5992 1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6097 0.3874 -2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4170 3.0131 0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 21 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 20 1 0 0 0 0 6 22 2 0 0 0 0 7 20 2 0 0 0 0 7 22 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 14 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 299 > 342.22 > C15H17Cl2N3O2 > 43234 > 8 > 2 26 85 37 23 92 8 19 7 89 108 20 100 51 9 30 40 109 32 86 79 42 87 93 98 101 69 74 67 41 17 68 95 72 106 16 52 83 94 55 60 49 88 27 105 12 22 50 97 61 15 53 54 47 11 43 35 102 31 58 45 64 111 1 14 70 66 24 62 107 90 104 28 44 48 59 63 10 80 18 21 34 29 3 99 65 46 13 25 4 91 84 81 78 82 71 6 33 77 36 5 96 103 56 76 73 110 57 38 39 75 > 24 1 -0.18 10 0.28 12 0.26 13 -0.14 15 0.18 16 -0.15 18 -0.15 19 -0.15 2 -0.18 20 0.04 21 0.18 22 0.37 3 -0.56 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.56 5 0.31 6 -0.71 7 -0.57 8 0.7 9 0.28 > 6 > 8 1 17 hydrophobe 1 3 acceptor 1 4 acceptor 3 5 7 20 cation 3 6 7 22 cation 5 3 4 8 9 10 rings 5 5 6 7 20 22 rings 6 13 15 16 18 19 21 rings > 22 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0000A8E200000002 > 463785 > 43403 > 11578080 2 17985828374492822297 116883 192 18192992845081629959 12236239 1 15936699185729580160 12293681 25 17987815028589805918 12293681 4 18342456998244683352 12500047 106 18335984186223671210 12788726 201 18044087093064366666 13004483 165 18122902302699255346 13083527 12 17831858319510399248 13134695 92 17471848581834694815 13583140 156 18271516564376896266 13681431 1 17322680033890438707 13899415 180 17833817649310769863 13931106 250 18410299141847338831 15852999 172 18341896230018031990 16945 1 18408036312404487937 17357779 13 18125988610759017487 17539 30 18337949116582085911 1813 80 17904784506323192267 18186145 218 18267297625669258565 200 152 16558460907860767076 20602899 9 18270683056652166307 20681677 76 18340763866623570704 21033648 144 18334845152608408420 21344244 181 18271806770864325767 22182313 1 18192173524166829787 22620623 9 18336829791869162299 22907989 373 18268726058872143788 229495 10 17341522312720643321 23402539 116 18263073340950683996 23419 [...truncated...] > 429.81 8.39 3.62 1.45 10.47 3.37 -0.05 -0.72 0.88 -6.83 0.32 -0.23 0.06 1.28 > 899836 > 2468 > 2 5 10 $$$$ 43255 Mrv0541 06191410013D 21 23 0 0 0 0 999 V2000 3.5927 -1.9857 -0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6761 1.1313 -0.0011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5149 -1.4996 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7427 0.3799 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6317 0.7588 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7566 -1.0115 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3567 -0.4287 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9739 1.0611 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3398 1.9748 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9184 -1.7817 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7489 -0.4947 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1592 0.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7407 1.9401 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1291 -1.0831 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4306 0.7257 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9984 2.1473 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8182 2.9273 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8871 -2.8649 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2977 2.8736 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0567 -1.6520 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5185 0.7433 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 15 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 M END > 300 > 237.081 > C12H6Cl2O > 43255 > 4 > 1 > 19 1 -0.18 10 -0.15 11 0.18 12 0.18 13 -0.15 14 -0.15 15 -0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 3 -0.28 6 0.14 7 0.14 8 -0.15 9 -0.15 > 0 > 4 1 3 acceptor 5 3 4 5 6 7 rings 6 4 6 8 10 12 14 rings 6 5 7 9 11 13 15 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000A8F700000001 > 290295 > 20499 > 10062212 137 18201147802486742951 10411042 1 17041761986138330799 10608611 8 18338514248094024337 10967382 1 18410855447285490404 10980938 120 18338517546913465000 11132069 177 18410849971165362345 11471102 20 18410852140234629589 116883 192 18055923099840890244 12032990 46 18338521841685828982 12251169 10 18409727348392302632 12932764 1 17488743530929280955 13140716 1 18410008844770100970 13380535 21 18336835297985307852 13380535 76 18412262835455034679 13571099 22 18343303647761437812 13922767 16 18413103948532832312 14144814 61 18410855494530117824 14178342 30 18122891295056180978 14325111 11 18410574032528168065 14897335 6 18412259566884591661 14911166 2 18339084782853935798 15196674 1 18410573998379276871 15219456 202 18410295843275168499 15442244 35 18339925913723454152 15536298 74 18342457054115466466 15775835 57 18408327713076973789 16945 1 18410575037418464646 17804303 29 18409173177320574246 18186145 218 17894906326122886679 19591789 44 16181029043069635280 [...truncated...] > 306.56 7.16 2.17 0.62 3.19 0.08 0 -0.52 0 -1.06 0 0.01 -0.01 0 > 674791 > 1684 > 2 5 10 $$$$ 43495 Mrv0541 06191410013D 21 23 0 0 0 0 999 V2000 2.7648 -2.7998 0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7645 -2.7999 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2532 2.4947 0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2534 2.4946 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0808 -0.5825 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0807 -0.5825 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7128 0.6590 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 0.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0961 -0.6785 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0961 -0.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7187 1.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7186 1.6429 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 -1.1123 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4208 -1.1123 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0600 1.2371 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0600 1.2372 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4023 -0.1169 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4023 -0.1170 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4491 2.6957 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4491 2.6956 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 M END > 301 > 374.862 > C12H2Cl6O > 43495 > 4 > 1 > 19 1 -0.18 10 0.14 11 0.14 12 -0.15 13 -0.15 14 0.18 15 0.18 16 0.18 17 0.18 18 0.18 19 0.18 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.18 7 -0.28 > 0 > 4 1 7 acceptor 5 7 8 9 10 11 rings 6 8 10 12 14 16 18 rings 6 9 11 13 15 17 19 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000A9E700000001 > 393423 > 20499 > 10411042 1 16249128387417452647 10608611 8 18410854364911904068 10616163 171 18412263964620431695 10967382 1 18410856563956024775 11471102 20 18411134770784298692 12107183 9 17906452125842886795 12390115 104 18200331943700958673 12500047 106 18411132507220495557 13140716 1 18335981973888259138 14178342 30 18337095865361869832 14866123 147 16830946019831192578 15042514 8 18265618865504876419 15196674 1 18410856559640244293 15442244 35 18267303131948707090 15536298 74 18413671335678002748 16945 1 18410575084663195846 17492 89 18410855434691615883 1813 80 17095809824108971878 18186145 218 17822291228149964823 200 152 18060135435860123081 20510252 161 18198346345263414697 20645477 56 18261393295926130069 20645477 70 18273500061366838966 21065198 57 18410575072020867640 21267235 1 18410582781244798151 21421861 104 17606956197083241770 21501502 16 18410571794718143174 221490 88 18337961176918837778 23366157 5 18113901537927515674 23402539 116 18342731932407539215 23557571 2 [...truncated...] > 396.36 9.73 3 0.62 0 0.45 0 -1.7 0 0 0 0 0 0 > 83283 > 2312 > 2 5 10 $$$$ 439533 Mrv0541 06191410013D 34 36 0 0 1 0 999 V2000 0.2793 -0.8741 0.0926 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6341 2.6925 0.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0404 2.8227 -0.1804 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3861 1.7063 -0.2064 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4990 -3.0292 0.0822 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3909 -0.6970 -2.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9635 -0.7147 0.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4039 0.3108 0.5314 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0073 1.5274 -0.2998 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8923 0.0358 0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5021 1.7220 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 0.4842 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6414 -0.7429 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6955 0.5364 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4683 -0.2072 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6786 0.0277 1.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3830 -1.9249 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4315 -0.6475 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7767 -1.8760 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8369 -0.4595 -0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0470 -0.2245 1.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6262 -0.4682 0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1524 0.4775 1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2181 1.4097 -1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8628 -0.2143 -1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2419 0.2160 2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8706 -2.8814 0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 3.4250 -0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5180 -0.6149 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6503 -0.2285 2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7785 2.4608 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8869 -3.7826 0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3439 -0.8514 -2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3461 -0.6807 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 28 1 0 0 0 0 3 11 2 0 0 0 0 4 14 1 0 0 0 0 4 31 1 0 0 0 0 5 19 1 0 0 0 0 5 32 1 0 0 0 0 6 20 1 0 0 0 0 6 33 1 0 0 0 0 7 22 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 20 1 0 0 0 0 15 25 1 0 0 0 0 16 21 2 0 0 0 0 16 26 1 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 18 19 2 0 0 0 0 18 29 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 30 1 0 0 0 0 M END > 302 > 304.2516 > C15H12O7 > 439533 > 6 > 1 3 9 12 4 5 8 11 10 6 7 2 > 32 1 -0.36 10 -0.14 11 0.42 12 0.09 13 0.08 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.68 20 0.08 21 -0.15 22 0.08 25 0.15 26 0.15 27 0.15 28 0.4 29 0.15 3 -0.57 30 0.15 31 0.45 32 0.45 33 0.45 34 0.45 4 -0.53 5 -0.53 6 -0.53 7 -0.53 8 0.42 9 0.34 > 16 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 donor 6 1 8 9 11 12 13 rings 6 10 15 16 20 21 22 rings 6 12 13 14 17 18 19 rings > 22 > 2 > 0 > 0 > 0 > 0 > 1 > 998 > 0006B4ED00000001 > 59908 > 55864 > 10411042 1 18265334998241775410 10622 236 17915433139020758519 11471102 20 18335986449539677816 11796584 16 16370718198075024410 12107183 9 17910688570247074377 12236239 1 17917716820612881979 12553582 1 18411706461012186470 13134695 92 18409730672755453892 13140716 1 18122908904696725968 13533116 47 18343584062076613419 13544653 18 18335144154696923444 13760787 5 18412545409531864551 14386348 63 17676491670133721251 14576447 43 18200866408887453903 15196674 1 18337675221832229992 15375462 189 18202567284629707784 15848702 151 18411703166698319923 16945 1 18409455816782106672 17349148 13 17917712409354739751 17357779 13 18186514389099785741 1813 80 18271259213450629270 18186145 218 17385444302168121385 18222031 100 18271525312687350670 200 152 18341611508103924801 20028762 73 18272930488427180502 20511986 3 17845923109107462689 20645477 70 18260828219594385218 21033648 29 17749378300344956869 21065201 7 16153426160015305019 21267235 1 18411708651656633926 21641784 216 [...truncated...] > 411.66 10.77 2.35 1.09 5.71 0.56 0.12 -4.78 0.62 -3.53 0.08 1.77 -0.16 -0.45 > 916511 > 218 > 2 5 10 $$$$ 44101 Mrv0541 06191410013D 21 23 0 0 0 0 999 V2000 -1.9175 -2.9116 -0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6468 -2.2849 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9671 2.1921 -0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4586 -0.9559 0.0011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6894 -1.3097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2496 0.7475 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 0.9005 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4872 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6924 -0.3881 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3553 1.6179 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0622 1.9868 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7577 -1.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0559 -0.6772 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6454 1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8403 -0.3126 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4393 1.7273 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9249 0.4178 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2004 2.6934 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7006 3.0108 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1392 2.5590 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0015 0.2601 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 16 2 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 13 17 2 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 M END > 303 > 305.972 > C12H4Cl4O > 44101 > 4 > 1 > 19 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 0.18 14 0.18 15 0.18 16 -0.15 17 -0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.18 5 -0.28 8 0.14 9 0.14 > 0 > 4 1 5 acceptor 5 5 6 7 8 9 rings 6 6 8 10 12 14 15 rings 6 7 9 11 13 16 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000AC4500000001 > 342325 > 20499 > 10062212 137 18271796879084676367 10608611 8 18411416236907713856 10616163 171 18339927146332063118 10967382 1 18410574023985582822 11132069 177 18267017434940036280 11471102 20 18410571829373293772 11578080 2 16986579013051299347 12251169 10 18410575119038648050 12403259 226 18409725127910548021 12500047 106 18411414016377823904 13140716 1 18338515235804283184 13380535 76 18341612581729775759 14144814 61 18410292510348904880 14178342 30 18265600152031005576 14325111 11 18410856559692913856 14866123 147 16975062320377333746 15196674 1 18410856533885868517 15219456 202 18411700980306765204 15420108 30 15467773642412913224 15442244 35 18339079289875561626 15536298 74 18413670206006521936 16945 1 18338516451301113604 17492 89 18410855464476818571 17804303 29 18339084787375704302 18186145 218 17967810505316857340 19591789 44 18409449150771401651 200 152 18131623496450881157 20510252 161 18343586239783392025 20645477 70 18411980256402983150 21267235 1 18410582802825142658 [...truncated...] > 351.46 7.82 2.8 0.62 0.44 0.82 0 -0.28 0 0.46 0 0.02 0 0 > 754026 > 1997 > 2 5 10 $$$$ 442731 Mrv0541 06191410013D 50 53 0 0 1 0 999 V2000 -2.3352 0.0240 0.6694 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4272 0.5836 -1.4058 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4339 -2.0168 -1.0913 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6244 -1.2281 1.6831 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9066 -0.0207 -2.6288 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1882 0.5889 3.3556 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3973 -1.1921 -1.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8773 2.4206 0.7220 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1106 -3.0834 -0.8993 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7791 -0.8706 -0.5456 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4277 -1.1754 0.9107 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5253 -0.5625 -1.3645 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5031 -0.0985 1.4832 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6348 0.4575 -0.6553 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0446 -0.4413 2.8972 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4898 1.4511 -0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8033 1.0539 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7127 1.9977 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1949 -0.3642 -0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5626 -0.7695 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8681 2.7883 -0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4718 0.1744 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0802 1.5925 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3288 3.3387 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0390 3.7301 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9463 -2.1103 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7647 -0.2228 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1429 -1.5601 0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2358 -2.5020 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5199 -1.9828 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4953 -0.0423 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9524 -2.1637 0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9726 -1.4888 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0097 0.8757 1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1523 1.4250 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4807 -1.3797 2.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8835 -0.5161 3.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2164 -2.1943 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4134 -1.6556 2.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0901 0.1787 -3.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8564 3.1275 -1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4464 0.6553 2.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0181 4.0925 0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2559 4.7717 -0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4814 0.5018 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 -3.5430 -0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2426 -1.1772 0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5438 -2.2604 1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8531 -2.8399 0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5737 -3.9384 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 38 1 0 0 0 0 4 11 1 0 0 0 0 4 39 1 0 0 0 0 5 12 1 0 0 0 0 5 40 1 0 0 0 0 6 15 1 0 0 0 0 6 42 1 0 0 0 0 7 19 2 0 0 0 0 8 23 2 0 0 0 0 9 26 1 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 20 26 1 0 0 0 0 21 25 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 29 2 0 0 0 0 27 28 2 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > 304 > 416.3781 > C21H20O9 > 442731 > 8 > 1 30 15 24 36 2 11 41 31 39 25 37 43 8 42 16 3 28 27 4 6 13 5 21 40 10 22 32 44 34 18 45 29 23 35 26 33 14 46 19 20 9 17 38 12 7 > 40 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.28 14 0.56 15 0.28 16 0.08 17 0.09 18 0.09 19 0.4 2 -0.36 20 0.09 21 -0.15 22 0.09 23 0.4 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.14 29 -0.15 3 -0.68 30 0.14 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.15 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.68 50 0.45 6 -0.68 7 -0.57 8 -0.57 9 -0.53 > 42 > 17 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 donor 6 1 10 11 12 13 14 rings 6 16 17 18 21 24 25 rings 6 17 18 19 20 22 23 rings 6 20 22 26 27 28 29 rings > 30 > 5 > 0 > 0 > 0 > 0 > 1 > 12 > 0006C16B00000001 > 1009608 > 86395 > 11488393 25 17170140245978678092 11582403 64 16240892465067483141 11595378 159 16559034887020796169 11796584 16 16950555618926938081 11991303 11 17755585944900182900 12166972 35 18201430445857893323 12236239 1 17632016463666511949 12363563 72 18259992556439644085 12422481 6 17917155978897708764 12553582 1 18341059540239682486 12596602 18 17346036774283031362 12788726 201 17901092036749305241 13009979 54 17703791457050769151 13140716 1 17764299940054809932 13402501 40 18113339721270785723 13544653 18 18334858303101286588 13782708 43 17604155938625651035 13965767 371 17270924638834718585 14341114 328 17131844195758089603 14739800 52 16270784823314299152 14790565 3 17760086620266702156 14849402 71 17560228254662851240 15361156 5 18187652362249641116 15475509 84 17917157095584769785 15927050 60 17836922674890469580 17349148 13 18131073770153332707 1813 80 18272382944367436548 19315092 285 17631431510189353587 20028762 73 18130781291576698110 20511986 3 1784705890068787484 [...truncated...] > 564.56 12.05 3.49 1.95 0.61 2.46 1.29 -10.53 2.45 2.67 -0.41 -3.43 -0.41 0.59 > 1248272 > 299 > 2 5 10 $$$$ 443036 Mrv0541 06191410013D 39 40 0 0 0 0 999 V2000 -2.7205 -3.9829 0.2602 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5744 2.0861 0.9673 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0402 -1.3108 -0.1524 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0209 -2.9424 0.1327 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4935 -0.6869 0.5479 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 0.3882 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6395 -0.4523 1.4939 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2701 0.5983 -1.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9032 1.2500 0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6828 0.3916 0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8203 -2.0419 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9973 1.6702 -1.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6306 2.3217 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5523 -0.3071 -2.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8715 1.0514 2.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 -0.0189 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6777 2.5318 -1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2660 -2.3259 -0.1897 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5212 1.0883 -0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9893 2.2928 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2008 -1.6013 -0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0758 -1.4239 1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.0335 2.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0447 1.8449 -2.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1635 3.0033 1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3616 -0.7349 -1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2044 -1.1069 -2.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2236 0.2594 -3.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8828 -0.0055 2.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0238 1.5730 2.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7775 1.4733 2.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2438 3.3664 -1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9481 -1.6561 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4149 -2.2288 -1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4174 1.0357 -0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3635 3.2842 -0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2745 -2.6888 -1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1088 -1.2405 -0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1007 -1.1810 -1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 10 1 0 0 0 0 2 20 1 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 4 11 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 18 1 0 0 0 0 12 17 2 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 19 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 305 > 323.838 > C16H18ClNO2S > 443036 > 8 > 8 38 15 40 32 19 35 2 28 11 49 6 42 43 27 20 29 9 37 3 41 14 45 36 17 13 46 10 34 23 50 31 25 4 44 5 47 22 48 16 26 30 39 21 12 18 7 24 33 1 > 26 1 -0.29 10 -0.14 11 0.57 12 -0.15 13 -0.15 14 0.14 15 0.14 16 0.06 17 -0.15 18 0.35 19 -0.15 2 -0.08 20 -0.11 21 0.28 24 0.15 25 0.15 3 -0.34 32 0.15 35 0.15 36 0.15 4 -0.57 5 -0.48 6 0.12 7 0.48 8 -0.14 9 -0.14 > 6 > 4 1 3 acceptor 1 4 acceptor 5 2 10 16 19 20 rings 6 6 8 9 12 13 17 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0006C29C00000008 > 802449 > 20297 > 10165383 225 18045234755596858916 12173636 292 18411132537180174493 12592029 89 18123183503140554169 128993 33 17967253070476568772 13134695 92 17124237968097318835 13911987 19 17470738697328733910 14223421 5 18268429225345310336 14386348 128 17967817102761612180 15664445 248 17617118222227006668 16945 1 17836084846454902633 17134986 127 18190165794058819180 1813 80 17827647168538383459 18219364 16 18263933141689337304 18981168 100 18340474647372354632 19930381 70 17689157812031151955 20600515 1 17621054474112913583 20645476 183 18197768921444116485 21285901 2 17975394026330391199 21524375 3 17969214534568768617 23419403 2 16529150414555189997 23557571 272 17972307679958249438 23558518 356 18260828245554158074 23598291 2 16979825443445840873 238 59 17682088029505385885 25 1 18047470028439536332 25222932 49 12452857405681851295 3060560 45 18048860914759030773 350125 39 18410016545889276442 3729539 64 17472440754609078614 576247 118 17618480513176235999 6443956 14 17330 [...truncated...] > 421.17 5.61 3.87 1.76 5.19 2.51 0.2 0.75 0.78 -3.13 0.02 -0.86 -0.72 0.9 > 86507 > 2459 > 2 5 10 $$$$ 445858 Mrv0541 06191410013D 24 24 0 0 0 0 999 V2000 -2.5939 1.6627 -0.5178 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9859 -0.6823 0.0196 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4363 1.4715 0.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5027 -0.7869 -0.1265 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1654 -0.6897 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9252 0.5008 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5305 0.4940 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 -1.8663 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6238 -0.6759 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9280 -1.8595 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6195 -0.6971 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4088 0.3919 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8900 2.4872 0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8781 0.2496 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0226 1.4256 -0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -2.7982 0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4599 -2.7831 0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0797 -1.6750 -0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0150 1.3900 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9668 2.8147 1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5238 1.9520 1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4302 3.3694 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2948 -1.5819 0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4164 1.4326 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 24 1 0 0 0 0 4 14 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > 306 > 194.184 > C10H10O4 > 445858 > 6 > 1 4 2 3 > 21 1 -0.36 10 -0.15 11 -0.18 12 -0.14 13 0.28 14 0.71 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.53 23 0.45 24 0.5 3 -0.65 4 -0.57 5 0.03 6 0.08 7 -0.15 8 -0.15 9 0.08 > 3 > 6 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 14 anion 6 5 6 7 8 9 10 rings > 14 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0006CDA200000001 > 463465 > 30501 > 10608611 8 18412823599328040072 12346645 44 18337108973523098107 12390115 104 18199768967682159065 13024252 1 12035439545883738895 13081056 2 18341896311743645228 13897977 58 18262523705284662012 14123255 52 18122627150199299433 14144814 61 18187077352217469050 14325111 11 18409446977565097822 15042514 8 18264212589674281395 15219456 202 18201164239057585566 16945 1 18336277815989783415 1741750 31 18341331085061996312 17834072 32 18337672997071267341 18186145 218 18339362938169034188 20300324 65 18272645770944131735 20510252 161 18413672409182378801 20645477 56 18337961094828935133 20645477 70 17131846339516638774 21501502 16 18265326218626969971 21524375 3 18338793395229771391 22182937 141 18271815562198143841 2306618 200 18202009832308252731 23402539 116 18340479054341083703 23557571 272 18272101504156762732 23559900 14 18199748060366729406 2748010 2 18191314767104904503 3071541 12 17835805196823786551 4214541 1 18410011027225332180 5104073 3 18408321064989586546 63 [...truncated...] > 264.64 7.7 2.11 0.66 7.99 0.63 0.01 2.21 0.26 -1.81 0.32 -0.14 0.07 0.03 > 550847 > 151 > 2 5 10 $$$$ 4534 Mrv0541 06191410013D 44 45 0 0 1 0 999 V2000 -6.3127 1.3280 -0.5018 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3198 1.3258 0.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8696 -1.3940 -0.4109 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8719 -1.3973 0.3878 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7577 0.5734 -0.2034 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7434 0.5854 0.2299 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7399 0.4966 0.9886 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7287 0.4933 -0.9613 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0734 1.7874 -1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1173 1.8042 1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1147 -0.0069 0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1051 -0.0094 -0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0855 0.9015 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0837 0.8989 -0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3762 -1.3658 0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3661 -1.3697 -0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3544 0.4373 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3559 0.4347 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6452 -1.8299 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6384 -1.8338 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6343 -0.9283 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6334 -0.9316 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8974 -0.3267 -0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 -0.3057 0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3302 -0.1721 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8338 1.4749 1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 -0.1813 -1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8239 1.4645 -1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3712 1.8739 -1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0473 2.7232 -0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0672 1.6969 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1405 2.7258 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4062 1.9477 1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0982 1.6770 1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8748 1.9670 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8687 1.9639 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6115 -2.0755 0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5973 -2.0804 -0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8493 -2.8965 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 -2.8995 -0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1261 0.8340 -0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9477 2.2240 0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8788 -2.3623 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4324 -0.6375 0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 41 1 0 0 0 0 2 18 1 0 0 0 0 2 42 1 0 0 0 0 3 21 1 0 0 0 0 3 43 1 0 0 0 0 4 22 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 15 37 1 0 0 0 0 16 20 2 0 0 0 0 16 38 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 M END > 307 > 302.3649 > C18H22O4 > 4534 > 8 > 1 6 143 155 33 14 148 98 93 12 86 7 65 67 158 140 11 149 8 4 108 144 18 2 159 120 157 59 123 160 147 53 154 156 124 125 171 96 77 31 63 3 133 50 161 64 151 129 92 44 115 51 19 126 112 169 95 91 66 141 73 70 60 37 58 5 13 39 152 97 94 122 17 150 34 121 47 116 57 52 38 32 55 82 45 168 128 61 166 56 35 28 109 139 130 164 137 138 87 142 100 135 83 40 15 10 29 36 54 88 153 162 78 75 170 30 76 85 9 79 90 113 127 68 107 16 103 49 89 72 62 81 114 132 48 145 74 111 163 134 117 41 84 110 165 104 21 131 42 136 118 80 106 119 43 46 101 167 146 172 20 25 22 99 23 24 71 102 27 105 69 26 > 28 1 -0.53 11 -0.14 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.53 20 -0.15 21 0.08 22 0.08 3 -0.53 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.45 42 0.45 43 0.45 44 0.45 7 0.14 8 0.14 > 5 > 9 1 1 donor 1 10 hydrophobe 1 2 donor 1 3 donor 1 4 donor 1 9 hydrophobe 4 5 6 7 8 hydrophobe 6 11 13 15 17 19 21 rings 6 12 14 16 18 20 22 rings > 22 > 0 > 2 > 0 > 0 > 0 > 1 > 171 > 000011B600000001 > 575786 > 46063 > 10 15 18272361015187608568 10354089 29 12751240302915761754 10366900 7 15482672376950938467 10447042 23 18272651238400647686 106641 1 15985098639179534954 10670039 82 13912596135064639407 10835480 77 18412259549431033073 11315181 36 18202568384653084009 11719270 70 18272368664044743310 11796584 16 18334016085774003115 12236239 1 18410857659151417347 12516196 113 18131634486602395529 12596602 18 16773804683808304378 12616971 3 16878236324047251357 12730499 353 10375872983197808796 13288520 33 18411701007036424417 13402501 40 18410858762958597079 13533116 47 17096078092246045890 13685833 64 18410298038415030507 13899415 154 16702305680859350856 14251732 16 18341612650676268104 14251751 18 18408888459664465711 14251752 14 17822003177921176413 14251764 18 18343869931168630577 14294032 229 15720784698453617021 14848160 23 18411702088418838098 14849402 71 11959430336873059594 15119646 104 16733254660985036930 15183329 4 16515682238775555611 15188451 53 18260260829362165698 [...truncated...] > 429.27 18.5 1.9 0.93 0 0.28 0 6.02 -0.09 -0.01 0 0.02 -0.2 0.55 > 905091 > 2422 > 2 5 10 $$$$ 45356241 Mrv0541 06191410013D 48 50 0 0 1 0 999 V2000 0.9032 -0.6453 -0.6532 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9222 0.1848 -1.9639 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3730 -2.0747 -0.9558 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1659 1.6924 -1.7737 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2536 -0.6985 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1082 -2.1427 -1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2460 2.3863 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3175 -0.7442 1.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4279 -0.7017 -0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0864 -1.7409 -0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9502 2.9453 -1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5907 2.4693 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5559 -0.7931 2.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6663 -0.7506 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5336 -2.5235 -2.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7302 -0.7962 1.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9426 -0.6636 -0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1507 -2.4401 0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8017 3.5874 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2606 3.1113 1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4568 3.6704 0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8631 -0.2853 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0711 -2.0621 1.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9273 -0.9847 1.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1973 -0.1769 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6247 -0.2145 -2.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0638 0.0964 -2.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5608 -2.7268 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9653 -2.5123 -1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 2.1843 -2.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 1.8640 -1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4098 -0.7445 2.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4262 -0.6931 -1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2313 2.8840 -2.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5282 2.0611 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6056 -0.8293 3.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5810 -0.7589 -0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8313 -2.8044 -3.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5887 -2.5698 -2.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6944 -0.8356 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9026 -0.1010 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4955 -3.2857 1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7337 4.0214 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 3.1800 2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1194 4.1705 1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5277 0.5555 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1219 -2.6070 2.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6435 -0.6899 2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 25 1 0 0 0 0 2 4 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 6 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 7 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 15 2 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 9 14 2 0 0 0 0 9 33 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 34 1 0 0 0 0 12 20 2 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 22 1 0 0 0 0 17 41 1 0 0 0 0 18 23 2 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 M END > 308 > 312.4474 > C24H24 > 45356241 > 8 > 1 164 124 120 134 32 9 106 100 180 59 111 19 160 29 197 128 20 194 170 187 73 178 173 67 36 165 140 198 122 55 58 43 96 186 136 147 56 118 47 125 141 4 51 117 110 24 158 159 176 143 181 183 135 123 34 11 16 90 132 95 94 107 182 40 148 190 70 77 195 39 105 108 68 52 72 174 18 115 60 196 161 41 116 142 13 153 57 45 42 133 31 102 99 162 54 126 28 85 154 152 138 27 185 50 23 168 49 145 37 89 192 98 175 62 5 119 81 75 10 12 26 101 144 74 184 171 66 6 97 8 92 191 146 71 17 137 129 121 87 7 156 155 78 30 63 114 38 113 151 103 188 91 69 112 35 149 33 177 80 2 53 179 15 172 201 109 3 199 25 131 21 93 44 150 127 64 76 167 189 193 61 84 166 14 83 200 139 48 65 46 130 157 88 86 104 79 163 169 82 22 > 40 1 0.14 10 0.03 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.3 16 -0.15 17 -0.15 18 -0.15 19 -0.15 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 0.14 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.14 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.14 6 -0.17 7 -0.14 8 -0.15 9 -0.15 > 7 > 5 1 15 hydrophobe 5 1 2 3 4 6 hydrophobe 6 10 17 18 22 23 24 rings 6 5 8 9 13 14 16 rings 6 7 11 12 19 20 21 rings > 24 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 02B414D100000001 > 711749 > 25373 > 104564 63 18339640156437450500 11646440 116 18335416907428817793 12160290 23 18195826273655992140 12403259 327 17915158153960761803 12422481 6 18048852355353440537 12633257 1 17531250530585308146 12788726 201 18342166787404082562 128993 33 17110131856551263737 13135754 10 18199176476975350174 13140716 1 18338516331084376839 133893 2 17764327049455157950 13583140 156 17767113208332375995 14251757 17 12463574014678129128 14787075 74 17900289650964504013 14955137 171 18120351199831806278 15238133 3 18200579376534220375 15420108 30 17607523523091391940 17980427 23 17169840972614729487 18981168 100 15650959074349536395 19734167 9 17829586693969667689 21033648 29 17603580841924604339 21041028 32 18342731871629137382 23559900 14 16915383183148872495 238 59 16894544564010155201 3052486 1 18126546036935771645 35225 105 17763503820178121088 469060 322 17060621131525821260 484985 159 16842779397608242570 539174 4 17685499749835639209 5951187 136 13773787413954095779 6438718 38 1 [...truncated...] > 493.91 6.86 4.5 2.23 4.73 4.89 -0.13 -4.46 3.9 -3.49 -0.13 -0.15 -0.74 -0.19 > 1054058 > 2613 > 2 5 10 $$$$ 4632 Mrv0541 06191410013D 29 30 0 0 0 0 999 V2000 4.3765 0.6456 0.3982 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4351 -1.5774 1.8889 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1022 -2.1355 -1.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -0.5950 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8849 -1.0328 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0163 -0.1803 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0953 -0.8876 0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1743 0.1031 -1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0992 0.2357 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4051 -0.4689 1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4837 0.5217 -1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8030 1.0652 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3149 -0.6073 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8882 1.8833 0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4001 0.2110 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1867 1.4562 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0271 1.3629 -0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7018 0.3284 -2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8922 -0.6878 2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9644 1.0643 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8120 1.4410 0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5110 -1.5722 -0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7227 2.8530 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4115 -0.1212 -0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0316 2.0933 0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0196 -1.6790 2.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5209 2.3104 -0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1469 0.7450 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0331 1.6107 -0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 7 1 0 0 0 0 2 26 1 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 15 2 0 0 0 0 13 22 1 0 0 0 0 14 16 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > 309 > 228.2433 > C14H12O3 > 4632 > 6 > 1 2 > 26 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.28 18 0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.45 3 -0.57 4 0.09 5 0.4 6 0.09 7 0.08 8 -0.15 9 0.08 > 3 > 5 1 1 acceptor 1 2 donor 1 3 acceptor 6 4 7 8 9 10 11 rings 6 6 12 13 14 15 16 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0000121800000001 > 644044 > 25371 > 10498660 4 18059292050755812305 11471102 22 16226045570034976526 12236239 1 18261106383351744751 12251169 10 15791736312304941816 12491281 212 18410292544993505834 12788726 201 17539426718130238038 12916748 109 18271815622116091389 13538477 17 18337098055806168727 13764800 53 18201165369192776731 13965767 371 17903932049730467465 14252887 29 15936405611776898592 14739800 52 18128233745210890256 14787075 74 17970634219161083691 15209294 21 18260543450799920476 15309172 13 16805602581558097690 15342168 16 17313674853312492964 15534591 1 18409165540984889834 15775835 57 18408886213391548497 16945 1 18271527597351353015 1813 80 17755573846641772602 19784866 140 14548750481962792100 19862831 5 12031783669336125397 200 152 17458338663562965807 204376 136 17530969124296074474 20645477 56 18130791191480627932 20671657 53 11600001050682655066 21524375 3 18334580152413191660 21713013 43 13901605434556760013 22079108 93 17895198860482070785 22854114 59 17022903445205760993 23114 [...truncated...] > 332.24 8.57 1.66 1.24 2.24 0.03 -0.22 -4.8 0.41 -0.7 -0.1 0.55 0.35 -1.05 > 721599 > 1819 > 2 5 10 $$$$ 4684 Mrv0541 06191410013D 13 13 0 0 0 0 999 V2000 -3.0707 0.0000 0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8008 0.0000 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4398 0.0001 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7424 1.2080 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7425 -1.2080 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6525 1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6525 -1.2080 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3499 -0.0001 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2802 2.1522 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2741 -2.1558 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1827 2.1568 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1827 -2.1568 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1158 -0.9202 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 M END > 310 > 128.556 > C6H5ClO > 4684 > 4 > 1 > 13 1 -0.18 10 0.15 11 0.15 12 0.15 13 0.45 2 -0.53 3 0.08 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 0.18 9 0.15 > 0 > 2 1 2 donor 6 3 4 5 6 7 8 rings > 8 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0000124C00000001 > 160292 > 10148 > 16714656 1 18410857663609902022 16945 1 18410575084736925447 18185500 45 18411133653792173295 21040471 1 18266740383827041605 23235685 24 18410570690932731573 23402655 69 18195509421609223069 23552423 10 18045228137120820670 2748010 2 18122627424770549735 29004967 10 18333737900931709857 5084963 1 18344146990228039929 > 160.64 3.38 1.36 0.61 0.93 0 0 0 0 -0.09 0 0.05 0 0 > 324489 > 953 > 2 5 10 $$$$ 47167 Mrv0541 06191410013D 42 43 0 0 1 0 999 V2000 4.3213 0.0570 -0.5705 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6430 -0.3082 0.4353 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0691 1.1079 0.0747 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5934 -1.3806 -0.0262 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5846 0.8147 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3215 -0.5617 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0731 -0.5624 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5070 1.6563 -1.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 2.1255 1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 -1.9430 -1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5554 -2.5485 0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4595 1.7337 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9877 -1.0297 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7736 1.2650 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0362 -0.1089 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8901 2.2589 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4045 -0.6078 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7423 -1.9681 0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6821 -0.3604 1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7547 0.1901 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1622 -0.5351 -1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4234 -1.5427 0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5850 1.8489 -1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2656 0.9757 -2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0051 2.6061 -1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5365 2.2361 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0306 3.1165 0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0767 1.8206 2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0060 -2.6208 -1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8575 -1.1594 -2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7506 -2.5162 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5247 -3.0568 1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3065 -2.2059 1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8049 -3.2964 0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2493 2.7985 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1699 -2.0975 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5190 3.2638 0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6246 2.0220 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3735 2.3219 -0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6158 -2.7439 -0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1141 -2.1783 1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7818 -1.9585 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 19 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 2 0 0 0 0 12 35 1 0 0 0 0 13 15 2 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 M END > 311 > 244.3719 > C17H24O > 47167 > 6 > 1 6 5 3 7 2 4 > 14 1 -0.57 12 -0.15 13 -0.15 14 -0.14 15 0.09 16 0.14 17 0.42 18 0.06 3 0.14 35 0.15 36 0.15 4 0.14 5 -0.14 6 -0.14 > 16 > 5 1 1 acceptor 3 3 8 9 hydrophobe 3 4 10 11 hydrophobe 5 2 3 4 5 6 rings 6 5 6 12 13 14 15 rings > 18 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0000B83F00000001 > 709719 > 25448 > 10062212 137 18337944576479874650 10608611 8 18409444821317825156 10616163 171 18341056302029811958 10967382 1 18338236067362199208 11680986 33 18265616665710851049 12251169 10 18413108364059672098 12403814 3 17894919490171463725 12553582 1 18409726232233984306 13024252 1 16443068296560195523 13140716 1 18411981360457218888 13221675 6 18408324384498444466 13581323 91 18410576171300367318 14115302 16 17895765104876095487 14144814 61 18410856521317406466 14223421 5 18193273216040768408 15196674 1 18338235968720291728 15309172 13 18265060119748996337 15442244 35 18339644443268492688 15536298 74 18271527602084209072 16752209 62 18336246973818879907 16945 1 18130499747663264117 17804303 29 18411989026878766380 18186145 218 18339927009051176644 200 152 18130496484068420093 20510252 161 18272371957967882105 21267235 1 18411147930617139882 21501502 16 18340770433106040672 21524375 3 18268149747681561481 2334 1 18339359798521683776 23366157 5 18040714818705139296 23402539 116 [...truncated...] > 364.56 6.51 2.7 0.99 3.95 0.05 0.13 0.65 0.13 -0.25 -0.29 -0.62 0.08 -0.3 > 773293 > 2099 > 2 5 10 $$$$ 47299 Mrv0541 06191410013D 21 23 0 0 0 0 999 V2000 -3.7752 2.0081 -0.0015 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3677 -1.1598 -0.0017 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 -1.6857 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1181 0.4110 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3047 0.5012 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4159 -0.9482 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7719 -0.8093 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1842 1.3293 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2462 1.5470 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7105 -1.4649 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 -1.1583 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4972 0.8394 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7530 -0.5337 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6105 1.2268 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0379 -0.1028 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9825 2.3971 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9303 2.5859 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8854 -2.5351 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4454 -2.1923 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3466 2.0267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1028 -0.3218 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 M END > 312 > 237.081 > C12H6Cl2O > 47299 > 4 > 1 > 19 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 0.18 14 -0.15 15 -0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 3 -0.28 6 0.14 7 0.14 8 -0.15 9 -0.15 > 0 > 4 1 3 acceptor 5 3 4 5 6 7 rings 6 4 6 8 10 12 13 rings 6 5 7 9 11 14 15 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000B8C300000001 > 306088 > 20499 > 10062212 137 18339631261602703379 10608611 8 18411416219733041472 10967382 1 18410575132150429218 11132069 177 18411132520031719960 11471102 20 18410570725461314102 11806522 49 18337388361325148391 12032990 46 18410860970576691694 13140716 1 18338231561793799984 13380535 76 18411418375806481175 14144814 61 18410011031129890002 14325111 11 18410575084752964064 14897335 6 18411696548053483541 15196674 1 18410573976735745764 15219456 202 18412546496132054191 15442244 35 18266458698655500386 15536298 74 18342458145005504652 15775835 57 18335706000785922216 16945 1 18266741268569166594 17802600 8 18411132567165486384 18186145 218 18337673018577148404 18522853 276 18412824715539463289 200 152 18130780179595872823 20510252 161 18343586243919986865 20645477 70 18271242720634164550 21267235 1 18410582798514409582 21501502 16 18409728443529822226 2334 1 18410855494498495136 23402539 116 18341323483555574943 23402655 69 18342453720841316237 23463225 33 18408040706456465084 23557 [...truncated...] > 306.56 7.6 1.96 0.62 0.76 0.3 0 0.7 0 0.86 0 0.03 0.01 0 > 674697 > 1686 > 2 5 10 $$$$ 47300 Mrv0541 06191410013D 21 23 0 0 0 0 999 V2000 -0.7481 2.9357 0.0016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8502 -2.9657 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9326 2.3059 -0.0019 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6986 1.6268 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 -1.9184 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4492 0.2795 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9716 0.1613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9420 -1.0217 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2427 -1.2034 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 1.3435 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0555 1.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2981 -1.3441 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5267 -1.7454 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7404 1.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1937 -0.2708 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3585 0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5874 -0.8349 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9032 2.1326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6963 -2.8156 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2637 -0.4742 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6042 -1.2224 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 3 14 1 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 M END > 313 > 305.972 > C12H4Cl4O > 47300 > 4 > 1 > 19 1 -0.18 10 0.18 11 -0.15 12 0.18 13 -0.15 14 0.18 15 -0.15 16 0.18 17 -0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.18 5 -0.28 8 0.14 9 0.14 > 0 > 4 1 5 acceptor 5 5 6 7 8 9 rings 6 6 8 10 12 14 15 rings 6 7 9 11 13 16 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000B8C400000001 > 346121 > 20499 > 10411042 1 17834114530055557099 10493431 412 18341341002885703713 10498660 4 18410295813405959724 10608611 8 18411697664839984472 10616163 171 18411703222443321582 10967382 1 18266459797824074247 11132069 177 18410289203192600872 12173636 292 18266175037551252221 12390115 104 18270699648243186432 12553582 1 18051406563667243455 13140716 1 18336546027638018370 13214271 11 18341609364593484364 13380535 76 18269552732950243831 138480 1 16681191415267919147 14787075 74 17681837637191269138 14790565 3 18124884452093269169 15196674 1 18410855438711458020 15309172 13 18195255408146480729 15442244 35 18193554459321392626 15536298 74 18341614798333801054 16945 1 18266459793555740551 17492 89 18409166610590755762 18186145 218 18270122288463126604 193761 8 16753250739861318662 19591789 44 15525467968191153651 20510252 161 18341898527609192738 21267235 1 18410020930803134530 21501502 16 18410007724005351314 2334 1 18338799021547427139 23366157 5 18113902611891197578 23402539 116 [...truncated...] > 351.46 7.27 3.13 0.62 4.1 0.06 0 1.97 0 -2.28 0 -0.01 0.02 0 > 754498 > 1994 > 2 5 10 $$$$ 4764 Mrv0541 06191410013D 38 41 0 0 0 0 999 V2000 0.0681 -0.6796 1.6817 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1311 -2.6912 2.8191 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9074 2.6214 -0.3663 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5714 3.1224 -0.3774 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -0.1860 0.2942 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1448 -1.4870 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3275 0.5706 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2286 0.7058 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1020 -2.5480 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0514 -2.0407 1.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 -1.7366 -1.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6359 1.6478 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4446 1.3655 -1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2267 0.1850 -0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 0.8614 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2222 -3.8691 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4597 -3.0612 -2.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4004 -4.1214 -1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8379 2.3365 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5671 2.1772 -1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4287 0.8736 -1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2623 1.6731 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7343 1.9494 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4759 2.3310 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3778 -0.9351 -2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 1.9627 1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7422 1.2764 -1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 -0.6456 -1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0108 0.3652 2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1874 -4.6838 0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 -3.2721 -3.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4996 -5.1442 -1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0708 3.1733 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7200 2.6874 -2.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1198 0.5617 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9673 1.7887 1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4043 2.2202 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5598 3.4974 -1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 3 23 1 0 0 0 0 3 37 1 0 0 0 0 4 24 1 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 16 2 0 0 0 0 11 17 1 0 0 0 0 11 25 1 0 0 0 0 12 19 1 0 0 0 0 12 26 1 0 0 0 0 13 20 1 0 0 0 0 13 27 1 0 0 0 0 14 21 2 0 0 0 0 14 28 1 0 0 0 0 15 22 2 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 23 2 0 0 0 0 19 33 1 0 0 0 0 20 24 2 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 22 24 1 0 0 0 0 22 36 1 0 0 0 0 M END > 314 > 318.3228 > C20H14O4 > 4764 > 6 > 1 2 > 38 1 -0.43 10 0.63 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 38 0.45 4 -0.53 5 0.71 6 -0.14 7 -0.14 8 -0.14 9 0.09 > 24 > 7 1 2 acceptor 1 3 donor 1 4 donor 5 1 5 6 9 10 rings 6 6 9 11 16 17 18 rings 6 7 12 14 19 21 23 rings 6 8 13 15 20 22 24 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0000129C00000001 > 735859 > 35612 > 107951 10 17896624863287892886 11045515 52 17331953336175417086 11488393 25 18128273202711635703 11578080 2 17321590040016393993 12160290 23 18118668053329291953 12707595 3 17470739801835935091 12730499 353 18266752290178564953 12788726 201 18048865587804573066 13004483 165 17623001709369417142 13134695 92 17178525911540464437 133893 2 17832157029932627217 13681431 1 17619063928332389513 13911987 19 17618822091857612558 14817 1 12601773512100054659 14955137 171 18051963728273012354 15906896 17 18189621720607749242 16945 1 18125995203116799243 17980427 23 17833792059947796219 1813 80 16903298849889152566 20101258 96 17689727780098596720 20600515 1 16904694134571746846 21285901 2 17558834141910502559 21304303 282 17836884066659195220 21524375 3 18408318878255438400 22713019 5 17908964836351325575 23419403 2 17329207503443330275 23559900 14 17767114308007163861 238 59 18198352766350337229 298252 57 18343581819887263928 35225 105 18339075024651303449 3729539 64 1797994464 [...truncated...] > 470.43 5.56 5.15 1.91 3.41 4.38 -0.55 -9.41 1.07 -2.59 0.96 -0.36 1.55 0.05 > 1062733 > 2478 > 2 5 10 $$$$ 4766 Mrv0541 06191410013D 39 42 0 0 0 0 999 V2000 -0.2211 2.2197 -1.7688 S 0 0 2 0 0 0 0 0 0 0 0 0 -0.0708 0.5916 -1.6307 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5913 2.5469 -2.1003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9170 2.7432 -2.4932 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8292 -2.8381 0.3297 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6874 -3.1152 0.2276 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 0.0913 -0.2529 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1423 1.3508 0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 2.5506 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2951 -0.7002 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2753 -0.7752 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3813 1.4166 1.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1070 3.8022 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5894 -1.7456 -0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2632 -1.9119 0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1906 -0.3740 0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4361 -0.4257 -0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 2.6688 2.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3393 3.8525 1.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7769 -2.4634 -0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4098 -2.6977 0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3780 -1.0919 1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -1.2115 -0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6712 -2.1365 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5695 -2.3474 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4929 0.5143 2.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0091 4.7095 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9064 -2.0134 -1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 -2.2020 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0233 0.4326 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4760 0.4580 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 2.7250 3.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4198 4.8132 2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9937 -3.2747 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3883 -3.5772 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0723 -0.8318 1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4837 -0.9326 -1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8679 -3.5225 -0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4990 -3.8587 0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 2 7 1 0 0 0 0 5 24 1 0 0 0 0 5 38 1 0 0 0 0 6 25 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 26 1 0 0 0 0 13 19 1 0 0 0 0 13 27 1 0 0 0 0 14 20 1 0 0 0 0 14 28 1 0 0 0 0 15 21 1 0 0 0 0 15 29 1 0 0 0 0 16 22 2 0 0 0 0 16 30 1 0 0 0 0 17 23 2 0 0 0 0 17 31 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 24 2 0 0 0 0 20 34 1 0 0 0 0 21 25 2 0 0 0 0 21 35 1 0 0 0 0 22 24 1 0 0 0 0 22 36 1 0 0 0 0 23 25 1 0 0 0 0 23 37 1 0 0 0 0 M END > 315 > 354.376 > C19H14O5S > 4766 > 6 > 1 2 > 39 1 1.49 10 -0.14 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.46 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.08 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 39 0.45 4 -0.65 5 -0.53 6 -0.53 7 0.71 8 -0.14 9 -0.01 > 24 > 8 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 1 2 7 8 9 rings 6 10 14 16 20 22 24 rings 6 11 15 17 21 23 25 rings 6 8 9 12 13 18 19 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0000129E00000001 > 66523 > 40674 > 10165383 225 16532341205878296395 11578080 2 18411407415002943273 12160290 23 17833807401165094238 12173636 292 17479175259091247696 12643181 29 17044584445362003406 12788726 201 18267882596357882378 13004483 165 18339929194894053739 13134695 92 18343298210564982399 13140716 1 18342739563842017010 13149001 5 17907258162297778701 13533116 47 18122071068563593251 13911987 19 17172120492458716646 13955234 65 17979364384535693939 14178342 30 17403169799950890343 14787075 74 18126296469856697852 14817 1 12979252896424913648 14863182 85 17329422256256195103 14955137 171 17984176821991587883 15131766 46 15623931060384514770 16945 1 18053396400260399856 17980427 23 16630525133591587497 17980427 26 17554882548475337677 1813 80 18260545662312491178 20567600 347 17190373626250884267 20600515 1 18269849618243044157 20602899 9 17470435240750632156 20691752 17 17476934914119117985 21120745 212 18197243398226154734 2255824 54 18053106404211375479 22907989 373 18123756357320066238 23 [...truncated...] > 488.99 5.55 5.23 2.03 2.81 2.96 0.3 -9.12 -0.55 -2.41 -1.03 -0.17 2.34 0.18 > 1083472 > 2638 > 2 5 10 $$$$ 4767 Mrv0541 06191410013D 52 54 0 0 1 0 999 V2000 0.1694 2.0672 -0.2433 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6719 3.7581 0.2378 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5751 -1.1579 0.7179 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5969 1.3526 0.3328 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5228 0.3538 0.0686 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4582 1.6933 -0.5833 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6636 2.0659 1.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9403 1.0686 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8051 -0.8162 -0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4053 2.6294 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3278 -2.0003 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5549 -3.0991 -1.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7248 -2.3325 0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 2.9055 0.1589 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2047 2.1494 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2892 0.8334 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 2.7720 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4848 0.1308 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4956 2.0694 -0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5880 0.7488 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5324 -2.0143 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0164 -2.0089 -0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0344 -2.8536 1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9666 -2.8723 -1.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9846 -3.7169 1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4508 -3.7261 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8180 0.1472 0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6952 1.7703 -1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0248 3.0915 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3577 1.5530 2.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6980 2.1029 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9033 0.7494 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4609 0.2964 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5613 1.9716 -0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 -0.6949 -1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2411 -2.8143 -2.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9898 -3.9930 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6177 -3.3587 -1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5458 -1.5095 1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7914 -2.5760 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1564 -3.1974 1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 3.8075 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7984 3.1928 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4324 0.3737 0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2415 3.8005 -0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3547 2.5505 -1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5219 0.2063 -0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4155 -1.3706 -1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4486 -2.8470 2.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5530 -2.8826 -2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5824 -4.3815 1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3662 -4.3986 -0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 10 2 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 27 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 2 0 0 0 0 9 35 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 17 19 2 0 0 0 0 17 45 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > 316 > 350.4507 > C23H26O3 > 4767 > 14 > 1 9 53 76 45 96 8 104 114 17 4 62 60 51 67 37 38 83 58 95 101 72 50 98 112 57 75 99 94 121 3 71 29 12 122 115 110 41 61 26 11 10 52 39 56 22 32 2 19 92 111 16 27 73 90 18 7 84 36 23 30 82 103 34 20 42 59 106 13 6 21 91 66 105 77 35 15 47 33 117 43 40 63 120 102 5 31 100 78 80 68 46 55 87 85 89 25 65 14 24 108 93 44 81 48 70 86 109 28 107 118 119 49 54 79 113 69 116 64 97 74 88 > 38 1 -0.43 10 0.72 11 -0.28 12 0.14 13 0.14 14 0.42 15 -0.14 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.57 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.1 28 0.1 3 -0.17 35 0.15 4 -0.19 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.06 50 0.15 51 0.15 52 0.15 6 -0.1 7 0.09 8 0.09 9 -0.19 > 76 > 6 1 2 acceptor 1 3 acceptor 3 11 12 13 hydrophobe 3 4 7 8 hydrophobe 6 15 16 17 18 19 20 rings 6 21 22 23 24 25 26 rings > 26 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0000129F00000001 > 728916 > 30447 > 10616163 171 18265899253221280204 107951 10 17385722483427415769 11014199 57 17546447138353862974 11370993 70 18410569565883512621 11513181 2 18273495671615357646 12038231 1 18266181630067393394 12156800 1 15978003538074688695 12422481 6 18193306120528886075 12539773 59 16116869868009055919 12553582 1 17833838539877872087 12838863 1 18049420570863452199 13122387 1 18122911923589138890 13140716 1 18195249923019900784 13402501 40 18267308633664695958 14251757 5 18264510514443405044 14466204 15 18049155575676223826 14725015 67 18120366562723680075 14931854 50 17833277419422699383 16112460 7 18127986199969149104 17093844 170 18411133598421724816 17627616 140 17252595573234834250 19930381 70 18121779431144587885 20621476 13 18340205180897343542 20764821 26 18337956670986097030 22113638 7 18339353050843205991 23559900 14 18411980239502844432 3298306 158 18046617907339622997 474144 1 17317042433916466082 508706 21 18337393849924191638 5309563 4 17326903275080212691 6433294 5 [...truncated...] > 517.46 9.11 5.75 1.17 1.31 2.14 -0.13 -2.59 0.38 0.12 -0.24 0.42 0.64 1.69 > 1099868 > 2903 > 2 5 10 $$$$ 4788 Mrv0541 06191410013D 34 35 0 0 0 0 999 V2000 -1.0051 1.4716 1.9508 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0592 -1.7231 1.5973 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4280 2.2925 -1.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7279 -1.1222 -1.3809 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4223 -0.6846 -1.3695 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5374 0.4245 1.2259 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3720 0.4857 0.2358 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8423 0.1282 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9779 0.7953 0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2130 0.2969 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2434 -1.1894 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6217 1.1778 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7109 -0.9522 0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8965 1.0692 -0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8923 -1.4288 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0779 0.5925 -1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4513 -1.4637 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8297 0.9036 -0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5758 -0.6565 -0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2445 -0.4172 -0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3384 -0.3367 1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6208 1.3717 1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5473 1.2654 -0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2841 -0.4706 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6315 -2.0111 0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3063 2.2096 0.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2752 -2.4034 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6168 1.1880 -1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7627 -2.4970 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4428 1.7229 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2652 -1.2700 1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0328 2.6765 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9243 -1.9999 -1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5511 -1.6482 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 13 1 0 0 0 0 2 31 1 0 0 0 0 3 14 1 0 0 0 0 3 32 1 0 0 0 0 4 19 1 0 0 0 0 4 33 1 0 0 0 0 5 20 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 17 1 0 0 0 0 11 25 1 0 0 0 0 12 18 2 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 19 2 0 0 0 0 15 27 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 17 20 2 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 M END > 317 > 274.2687 > C15H14O5 > 4788 > 6 > 1 12 9 13 15 17 14 16 8 4 6 18 3 7 10 2 11 5 > 30 1 -0.57 10 0.09 11 -0.15 12 -0.15 13 0.08 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.53 20 0.08 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.45 32 0.45 33 0.45 34 0.45 4 -0.53 5 -0.53 6 0.14 7 0.06 8 -0.14 9 0.42 > 4 > 7 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 1 5 donor 6 10 13 14 15 16 19 rings 6 8 11 12 17 18 20 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 50 > 000012B400000001 > 561529 > 35523 > 10014705 185 14562536188626740344 10498660 4 17530962492745373488 11089746 13 15285639928435747940 11543360 7 18260266352220765816 12363563 72 17632579353047409400 12596602 18 15267341825519221826 12670546 177 18333449828974909748 12954195 1 18200302231481045757 13668630 136 17704356571857677038 13675066 3 9799695887645501216 13914758 101 14405188336062949097 1420 369 17060337426859599782 14341114 328 11743831508317941474 14420673 8 12103030915110840820 14528608 73 17821731658826299228 14576447 43 18272937094745211930 14849402 71 12894485803750342234 15163728 17 16227992719935616127 15188451 53 13973671837355964125 15209289 33 14908181966637589086 15575132 122 16443893969895268269 15880784 105 16486975111419433594 15961568 22 17459470134143561044 17780758 139 13470407734418763422 17870717 6 18409451379822362207 1813 80 16271934847514639016 18222031 100 16702297983534040497 193927 3 17489316278235796052 19784866 240 17561082544715830855 200 152 17988923370532600608 204 [...truncated...] > 382.24 13.51 1.7 1.39 8.54 0.1 0.21 -3.99 -7.22 -0.68 0.03 -0.57 0.08 0.5 > 822672 > 2104 > 2 5 10 $$$$ 4793 Mrv0541 06191410013D 36 37 0 0 0 0 999 V2000 6.0954 -1.5119 -0.4078 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3125 0.1516 -1.1058 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4034 -1.2072 -2.0940 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2511 -0.5859 -0.6324 P 0 0 2 0 0 0 0 0 0 0 0 0 2.6401 2.2983 0.0357 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9788 0.5520 0.2893 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0591 -1.7248 0.5253 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5390 3.2096 0.3157 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8374 0.8878 0.2956 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9641 0.0997 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4920 0.3879 0.4819 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0264 0.9670 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 2.2148 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1234 -1.2703 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3156 0.5095 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4215 -1.7572 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5086 -0.8749 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3673 1.7927 -0.2770 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4451 -2.9651 0.2162 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0109 2.6446 0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3999 -3.8181 1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4768 -0.5425 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0652 1.1285 1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2910 -1.9536 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1413 1.2025 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5820 -2.8330 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4878 2.3022 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0812 1.6245 -1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0192 -3.4817 -0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.7910 -0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3227 3.6120 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8858 2.1384 1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3130 2.8147 1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9313 -4.7851 1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -3.3119 2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4098 -3.9887 1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 15 1 0 0 0 0 14 16 2 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 18 20 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 19 21 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 318 > 367.809 > C12H15ClNO4PS2 > 4793 > 8 > 1 7 20 15 39 36 31 11 25 10 42 33 29 37 26 16 18 12 19 40 43 32 28 8 21 24 30 17 41 13 38 27 4 9 23 14 3 5 6 34 22 35 2 > 22 1 -0.18 10 0.12 11 0.53 12 0.08 13 0.78 14 -0.15 15 -0.15 16 -0.15 17 0.18 18 0.28 19 0.28 2 -0.48 24 0.15 25 0.15 26 0.15 3 -0.68 4 1.47 5 -0.23 6 -0.55 7 -0.55 8 -0.57 9 -0.48 > 7 > 3 1 8 acceptor 5 5 9 10 12 13 rings 6 10 12 14 15 16 17 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000012B900000001 > 318806 > 15335 > 10906281 52 18199766755683849988 11036077 3 18263088721687194867 12549972 3 18129934697697572465 12553582 1 18337099077855313514 12596602 18 15482381049630773326 12633257 1 18261943055750181115 12788726 201 18055632811348838344 13533116 47 18197490930229332055 14251757 5 18335423426255301460 15880784 105 16845281774498647846 20286276 3 18264498458064120160 20645477 70 18270389628602330726 20681677 155 18410573946560211730 221357 26 18338794623902005175 221490 88 18192436479381716610 23402539 116 18272364240069607678 23559900 14 18266448996408683665 335352 9 18339644438641339684 4214541 1 18412262826886166605 5104073 3 18412258458746236736 543358 83 18410576150147414160 5486654 36 18334303088626675459 559249 180 18272084951073170535 59755656 520 18260545607327131839 9709674 26 18266171923710466287 > 417.13 11.85 3.76 1.15 3.87 0.85 0.34 1.28 1.9 -3.22 -1.57 -1.64 0.67 -0.07 > 80962 > 2585 > 2 5 10 $$$$ 47936 Mrv0541 06191410013D 63 65 0 0 1 0 999 V2000 2.4734 0.4384 -0.0116 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6928 -1.1038 1.3213 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5118 1.8416 -1.4010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8752 2.7526 -0.2558 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3412 -2.6898 1.5296 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9734 -3.3435 -0.7237 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1866 3.8471 1.4796 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -1.1679 -0.4205 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7932 0.0728 0.2836 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4965 -1.0376 -0.1087 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1363 0.3186 -0.5573 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3755 0.0487 0.2899 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1694 1.4503 -0.0810 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7151 -2.4867 0.1673 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3550 1.4765 0.1244 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8611 -1.3184 0.8306 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2477 -2.5107 0.1113 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2802 -1.2344 -1.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3868 -2.1941 -0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2774 0.5583 -2.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9167 1.1218 1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0524 0.3310 -1.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3675 -0.6766 -0.0822 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8410 -1.8866 -0.8612 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6513 -0.1607 -0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7100 -1.0611 1.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 3.8270 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6336 -0.2259 2.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3506 5.0131 -0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5399 -0.0425 1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6289 2.1965 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 -3.3626 -0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5385 1.4029 1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9547 -1.3889 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6237 -1.3943 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6072 -3.4220 0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6123 -2.5607 -0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -0.2593 -2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4932 -1.8219 -2.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2097 -1.7302 -2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0998 1.2543 -2.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5008 -0.3539 -2.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3888 0.9878 -2.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4331 1.0461 2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9956 1.0026 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7635 2.1383 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7551 -0.3614 -1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8590 1.3474 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1426 0.2442 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 -2.7827 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9251 -1.7255 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3294 -0.4340 1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0978 2.7014 -1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3856 -2.8648 1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4280 -0.9325 -0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4491 0.1793 -1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0575 0.7083 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0902 -2.0639 1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9198 -0.5679 3.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3042 0.8026 2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 5.2590 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1074 5.8728 -0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2069 4.8057 -1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 23 1 0 0 0 0 2 10 1 0 0 0 0 2 52 1 0 0 0 0 3 13 1 0 0 0 0 3 53 1 0 0 0 0 4 15 1 0 0 0 0 4 27 1 0 0 0 0 5 14 1 0 0 0 0 5 54 1 0 0 0 0 6 19 2 0 0 0 0 7 27 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 24 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 28 2 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 M END > 319 > 410.5012 > C22H34O7 > 47936 > 8 > 1 2 > 25 1 -0.56 10 0.34 11 0.28 13 0.28 14 0.28 15 0.28 19 0.45 2 -0.68 23 0.42 24 0.06 26 -0.29 27 0.66 28 -0.3 29 0.06 3 -0.68 4 -0.43 5 -0.68 52 0.4 53 0.4 54 0.4 58 0.15 59 0.15 6 -0.57 60 0.15 7 -0.57 > 48 > 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 28 hydrophobe 1 3 acceptor 1 3 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 3 12 21 22 hydrophobe 6 1 10 11 19 23 24 rings 6 8 9 10 11 13 15 rings 6 8 9 12 14 16 17 rings > 29 > 8 > 0 > 0 > 0 > 0 > 1 > 2 > 0000BB4000000001 > 1369121 > 71108 > 10006869 2 17691123739322892537 10165383 225 16754684992824465796 10675989 125 16963773643069737549 10863032 1 18263654028849577015 10930396 42 17614226292425378656 10967382 1 18339086990583352215 1100329 8 18339091457776582209 11578080 2 16553641649416409129 12160290 23 18054493717550726012 12553582 1 18410860940606859677 12633257 1 18335422361483142387 12788726 201 18261679151716650808 13132413 78 18343025527075122716 13140716 1 18412538825768973616 13224815 77 18411698777141860990 133893 2 17762308698351927556 14022347 108 18265352641339316166 14081887 123 18195797479915690640 14178342 30 18343869917999373091 14223421 5 18054226518828600622 14787075 74 18187938330030765500 14790565 3 18195260020963131172 14955137 171 18267043775937701706 15230672 131 17400081267985163348 1601671 61 18412553119383334662 16945 1 18337959986743249143 17349148 13 18410566319094290055 17980427 23 17917423276657061985 19591789 44 17546174459338325204 20510252 161 18267023843163318432 206 [...truncated...] > 555.72 6.56 4.54 1.63 0.43 5.82 0.17 -2.74 1.47 -0.28 0.11 0.59 -0.1 0.09 > 117203 > 3051 > 2 5 10 $$$$ 480764 Mrv0541 06191410013D 45 47 0 0 1 0 999 V2000 0.0036 0.0999 -0.4035 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 3.6971 0.6639 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0355 2.6279 0.5723 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2965 -1.9068 -0.7761 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2623 0.2329 -0.4784 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7258 1.0318 0.4104 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3189 2.4699 0.0951 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3625 0.2366 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9867 1.4284 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1592 2.6279 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1355 -0.8836 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2059 0.8186 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4828 -2.1593 -1.0218 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3783 1.4938 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5254 -0.8200 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1447 0.3644 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0258 0.3971 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7476 1.0433 -1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1601 -3.0691 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3892 0.2000 0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1110 0.8463 -1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0425 -3.5531 0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 0.4246 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2937 -4.4600 1.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2786 -3.1884 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4975 0.8046 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8620 3.1699 0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4970 2.7405 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 -1.9413 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1576 -2.7126 -1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2288 0.4068 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6178 0.2168 2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1230 1.3600 -1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0196 -3.3744 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0236 -0.1290 1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5210 1.0222 -2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9934 2.4602 0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2326 -1.6762 -0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 -4.7056 2.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9672 -3.9807 2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7471 -5.3984 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 -2.3642 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6355 -4.0611 -0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0728 -2.8855 0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4648 0.4345 -1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 10 2 0 0 0 0 3 14 1 0 0 0 0 3 37 1 0 0 0 0 4 15 1 0 0 0 0 4 38 1 0 0 0 0 5 23 1 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 17 32 1 0 0 0 0 18 21 2 0 0 0 0 18 33 1 0 0 0 0 19 22 2 0 0 0 0 19 34 1 0 0 0 0 20 23 2 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 21 36 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 320 > 340.3698 > C20H20O5 > 480764 > 8 > 3 11 17 9 14 10 18 19 21 5 4 16 2 12 1 6 7 8 15 20 13 > 34 1 -0.36 10 0.42 11 -0.14 12 -0.14 13 0.28 14 0.08 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.29 2 -0.57 20 -0.15 21 -0.15 22 -0.28 23 0.08 24 0.14 25 0.14 3 -0.53 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 38 0.45 4 -0.53 45 0.45 5 -0.53 6 0.42 7 0.06 8 0.08 9 0.09 > 36 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 3 22 24 25 hydrophobe 6 1 6 7 8 9 10 rings 6 12 17 18 20 21 23 rings 6 8 9 11 14 15 16 rings > 25 > 1 > 0 > 0 > 0 > 0 > 1 > 42 > 000755FC00000003 > 656266 > 45701 > 10316853 100 18263370334029220299 10967382 1 18413111649899609540 1100329 8 18410570687181531602 11370993 70 18410009979031837467 114674 6 18336831900856366827 12156800 1 17767084929771860427 12236239 1 17418094326163012005 12422481 6 17975446764740377507 12553582 1 17402619545582984483 13140716 1 18269551805522079648 13402501 40 18334584555266723907 13540713 4 17983587579102455076 13911987 19 18189919585369513996 14844126 61 16027607575449464875 16728300 4 17318136495668255914 17134984 74 18265593516929623463 17138139 8 17556549344348365767 19591789 44 18339366253794219686 19930381 70 18266178340496913227 20028762 73 18201997681772718334 20511986 3 17703497806348553233 20567600 347 17894630314624509171 20645477 70 18410569578689553069 21033648 29 18336249224124157125 21197605 99 18126010609898479591 21304304 249 18337382756857128978 21421861 104 17686913717114229856 22182313 1 17842295932528451004 23557571 272 17168708514493435701 23558518 356 17684643616719215496 23 [...truncated...] > 485.14 8.89 4.71 1.1 8.61 4.32 0.08 -3.07 -1.39 -2.81 1.75 0.58 0.41 1.11 > 105472 > 2641 > 2 5 10 $$$$ 4929 Mrv0541 06191410013D 35 35 0 0 0 0 999 V2000 -3.3273 2.2270 0.2537 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6583 1.8343 -0.0836 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8447 -2.1259 0.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 -0.1629 0.0289 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9580 -0.0628 0.1920 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6776 1.9632 0.0760 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9312 1.1189 -0.1599 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3203 -2.9510 0.0720 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3564 0.6460 1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9888 2.0288 -0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8081 -3.0545 -1.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -4.3291 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4431 1.1965 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7866 -0.7152 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8261 1.2731 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5217 1.1137 -0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8312 0.2488 -0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 -2.5331 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6607 2.8470 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7696 -2.5403 0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6272 -0.0476 1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4559 1.4898 1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3206 0.1286 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1482 2.9253 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 1.5068 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6822 2.3591 -1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6855 -3.7066 -1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0303 -3.4670 -2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0911 -2.0773 -1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3377 -4.2511 1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8869 -4.9739 0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7917 -4.8248 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1809 0.8374 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4829 1.6269 -0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6662 0.2116 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 2 19 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 3 20 1 0 0 0 0 4 13 2 0 0 0 0 4 14 1 0 0 0 0 5 14 2 0 0 0 0 5 15 1 0 0 0 0 6 13 1 0 0 0 0 6 15 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 M END > 321 > 241.356 > C10H19N5S > 4929 > 6 > 1 124 134 115 104 126 93 107 53 27 120 17 118 163 52 18 159 83 102 138 22 129 77 135 144 131 76 148 25 7 123 110 84 150 71 34 73 154 21 111 37 109 160 69 117 145 57 165 101 114 125 35 108 15 151 140 45 141 61 42 99 4 122 112 133 116 130 75 88 26 85 136 72 78 155 157 63 142 8 54 31 119 32 82 156 90 147 146 48 166 81 74 80 137 153 11 46 24 70 56 16 12 95 158 66 49 28 162 94 33 152 149 64 164 161 67 87 39 55 29 50 121 97 60 128 13 36 100 62 65 89 51 68 143 30 43 10 20 79 58 38 98 105 41 139 132 23 86 59 40 103 14 127 92 3 113 96 91 5 106 44 47 6 19 2 9 > 14 1 -0.33 13 0.72 14 0.72 15 0.72 16 0.23 19 0.4 2 -0.87 20 0.4 3 -0.87 4 -0.62 5 -0.62 6 -0.62 7 0.37 8 0.37 > 5 > 8 1 16 hydrophobe 1 2 donor 1 3 donor 3 7 9 10 hydrophobe 3 8 11 12 hydrophobe 4 2 4 6 13 cation 4 3 4 5 14 cation 6 4 5 6 13 14 15 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0000134100000001 > 365301 > 40638 > 12500047 106 18340767165037199408 12553582 1 17114947146187118214 12592029 89 18338237063989895041 12788726 201 17902225947007304690 12839892 36 18337371778461524827 13380535 76 18408601440217506193 15042514 8 17976830001105619658 15279307 12 18187925136028440968 15669948 3 18192711374500165192 15906896 17 18197773512701138438 16752209 62 18267576004032083754 20510252 161 18200321042483001009 20645476 183 18115595979402793084 20645477 70 18195800766330887933 20671657 53 17474382475084180061 20871998 184 17910969259239397078 21524375 3 18343297050628666493 21665056 4 18337390538715078046 23366157 5 17972886852018881033 23419403 2 17468812486226405001 23557571 272 17840300348572505984 23598288 3 17753063974731896580 23598294 1 18264205996761617728 23728640 28 18338504361411599458 257057 1 17259899049093423633 2748010 2 18337973232564808063 3071541 12 18051139085930590369 3071541 250 17692543208258915997 3071541 37 18337392613342927333 3091708 16 9048854794120422067 3527 [...truncated...] > 308.22 5.97 4.73 0.92 3.45 6.44 -0.07 -6.41 -0.48 -2.77 -0.08 -0.52 0.26 -0.1 > 593338 > 1898 > 2 5 10 $$$$ 4937 Mrv0541 06191410013D 31 31 0 0 0 0 999 V2000 -0.0791 4.2259 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3393 -0.0897 0.0819 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3477 -0.1699 -0.0828 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 -0.1624 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 1.8948 -0.0438 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1598 1.9359 0.0404 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4560 -1.5319 0.0880 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3953 -1.5986 -0.0859 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8149 -1.9233 0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2695 -2.0633 -1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7342 -2.0549 -0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1840 -2.1177 1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1294 0.5808 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1375 0.5558 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0494 2.5183 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6937 -1.9724 0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6164 -2.0111 -0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1791 0.4778 0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2025 0.3744 -0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9237 -3.0123 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6328 -1.5209 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9397 -1.5364 1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2759 -1.8280 -1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3841 -3.1522 -1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0065 -1.6319 -2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7920 -3.1479 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5707 -1.6895 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8769 -1.6783 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2023 -1.8387 1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2502 -3.2108 1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9398 -1.7193 2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 2 18 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 3 19 1 0 0 0 0 4 13 2 0 0 0 0 4 14 1 0 0 0 0 5 14 2 0 0 0 0 5 15 1 0 0 0 0 6 13 1 0 0 0 0 6 15 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 M END > 322 > 229.71 > C9H16ClN5 > 4937 > 6 > 1 42 25 13 41 37 39 9 22 26 40 8 23 19 32 24 35 4 21 20 34 5 10 18 17 12 16 7 36 31 27 14 28 33 30 38 15 11 3 29 6 2 > 13 1 -0.18 13 0.72 14 0.72 15 0.8 18 0.4 19 0.4 2 -0.87 3 -0.87 4 -0.62 5 -0.62 6 -0.62 7 0.37 8 0.37 > 4 > 7 1 2 donor 1 3 donor 3 7 9 10 hydrophobe 3 8 11 12 hydrophobe 4 2 4 6 13 cation 4 3 4 5 14 cation 6 4 5 6 13 14 15 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0000134900000001 > 341274 > 35562 > 1 1 17689435305346222053 11322862 65 17618515280598939319 116883 192 18341612551701895653 12363563 72 18409730664039230310 12500047 106 17618783557790235862 12532896 13 17476071328965338644 12553582 1 18338530693365727054 12841375 5 17835552631060896783 13140716 1 18410016498422830497 15309172 13 17185603957952612593 15442244 35 18412548738859486737 15502708 68 17690844887985403201 16945 1 18050853217186271364 17990270 104 18266175209212527291 19591789 44 17259631344193463521 20510252 161 17623564251179827632 20524608 308 17907298749965163146 20645476 183 17398136871167928534 20645477 70 17977656834488166599 20671657 53 18411133671273067119 20711985 344 18192714444863698778 20871998 184 18129654184804377238 20871998 22 18411415145917065738 21452121 199 18336254721855388560 21665056 4 17473266474607586382 2255824 54 17981049931154234413 23402539 116 17981025441382990973 23526113 38 18115858771503926715 23530152 11 17185597364729478757 23557571 272 18056199060491062358 [...truncated...] > 285.66 5.15 4.45 0.91 0.48 5.21 0 -6.43 0 -0.4 0 0.02 -0.65 0.14 > 558478 > 1699 > 2 5 10 $$$$ 4944 Mrv0541 06191410013D 30 30 0 0 0 0 999 V2000 -0.9857 1.1037 -0.3901 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 -0.1048 0.8494 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1414 -0.4838 -1.2377 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2440 0.7877 0.3591 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0310 1.8602 0.2174 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9783 -0.2389 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4232 2.8808 1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8656 2.5228 -0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1133 -0.8453 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0746 -1.0080 -0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 -2.2209 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0792 -2.3835 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9874 -2.9901 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2003 0.0243 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4280 1.0958 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6928 1.2173 0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1958 3.4841 1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8335 2.3782 1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7378 3.5500 0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6777 3.1170 -0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3007 1.7753 -1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2456 3.1778 -1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9292 -0.5561 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9555 -2.7000 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9317 -2.9829 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9908 -4.0613 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1754 1.1542 1.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2964 0.7213 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5006 2.1820 -0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3899 0.6401 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 3 14 2 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 M END > 323 > 209.2417 > C11H15NO3 > 4944 > 6 > 1 108 22 50 112 64 53 72 92 114 35 74 43 11 109 47 99 84 82 60 46 88 68 101 21 66 15 45 38 28 36 102 90 67 57 41 55 33 12 118 104 107 80 93 116 39 103 78 48 20 18 110 91 83 62 94 119 111 79 97 23 73 8 30 70 40 26 25 85 61 81 9 54 42 100 89 34 115 117 32 76 106 77 98 75 31 95 87 29 17 58 49 16 63 69 19 105 27 7 65 86 14 52 10 51 59 6 56 96 5 44 113 13 37 24 2 4 71 3 > 18 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.78 15 0.3 2 -0.23 23 0.15 24 0.15 25 0.15 26 0.15 27 0.37 3 -0.57 4 -0.73 5 0.28 6 0.08 9 0.08 > 5 > 5 1 1 acceptor 1 3 acceptor 1 4 donor 3 5 7 8 hydrophobe 6 6 9 10 11 12 13 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0000135000000001 > 432121 > 25372 > 1 1 17904203624569489023 12532896 13 18337959986769512271 13380536 305 17763183536135490295 14123255 52 18263360283156972724 14142880 1 17967525792009022757 14614273 12 18187353307960673111 15490181 7 18266469697913913979 16945 1 18336823207668544683 17134986 127 18119808002052885500 1741750 31 18412261697230614144 19837323 101 18409738339145255715 20510252 161 18410856598331477187 20645477 56 18411428314825034240 20671657 1 17905608800356005078 20711985 344 18339072808432587898 21029758 11 17978783842190466919 21041028 32 17904498642132251539 21061003 4 17834122217957119099 21524375 3 18117562825141918064 21639500 275 17615114491577651589 2255824 54 17547850755341082877 23402539 116 18267575991316214614 23419403 2 17201061837276934305 23557571 272 18270972357265174284 23559900 14 18266451191659244040 2748010 2 18192442874297733535 305870 269 18189333459772543426 353137 74 18335131016502975143 430814 3 18192711142128579193 53812653 8 18335412470115638603 68521 5 18265 [...truncated...] > 286.1 5.07 3.63 0.98 6.77 0.1 -0.02 -3.23 1.24 -3.52 -0.56 -0.07 -0.27 -0.13 > 580864 > 1663 > 2 5 10 $$$$ 49923 Mrv0541 06191410013D 21 23 0 0 0 0 999 V2000 -0.3830 2.9780 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5997 -2.8909 0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5433 2.5068 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6542 -0.4399 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0111 1.5116 0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2923 -1.8955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1751 0.3171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2415 0.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7061 -0.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4723 -1.2149 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0642 1.4078 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0711 -1.2513 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3514 1.0221 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7398 -1.7946 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4426 1.1551 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9347 -0.1521 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6387 0.4682 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8269 -0.9157 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 2.1002 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8779 -2.8693 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8318 -1.3330 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 M END > 324 > 340.417 > C12H3Cl5O > 49923 > 4 > 1 > 19 1 -0.18 10 0.14 11 0.18 12 0.18 13 -0.15 14 -0.15 15 0.18 16 0.18 17 0.18 18 -0.15 19 0.15 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.28 9 0.14 > 0 > 4 1 6 acceptor 5 6 7 8 9 10 rings 6 7 9 11 12 15 16 rings 6 8 10 13 14 17 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000C30300000001 > 395631 > 20499 > 10411042 1 17906172111314078179 10493431 412 18269564858049505369 10498660 4 18409731716553904020 10608611 8 18411697656297522648 10616163 171 18339645636958534894 10967382 1 18410856568229802119 11132069 177 18410007766812352728 12390115 104 18200612297369328281 12403814 3 17676203567964678197 13140716 1 18264770965122665283 13214271 11 18341610481343230950 14787075 74 17825953894661130266 14790565 3 17981049613686344665 15196674 1 18410856521032771044 15442244 35 18193274083882722482 15536298 74 18341614793954450718 16945 1 18122624955243677091 17492 89 18337108956164679954 18186145 218 18197500632017166964 19591789 44 18338518526192596627 200 152 17988920072113787631 20510252 161 18342740667907016465 20645477 70 17131845226882784254 21029758 11 18341607131843876173 21267235 1 18410302388673796550 21501502 16 18410570648241625426 2334 1 18410575119033412258 23402539 116 18341324608330636710 23463225 33 18408604751462997118 23557571 272 18272379667571152900 23559900 [...truncated...] > 373.91 8.19 3.02 0.62 3.66 0.45 0 1.15 0 -1.67 0 -0.01 0.02 0 > 79435 > 2148 > 2 5 10 $$$$ 49931 Mrv0541 06191410013D 21 23 0 0 0 0 999 V2000 -1.6720 2.9553 0.0011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8074 -2.7787 -0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7765 -3.2113 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8595 2.6193 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7092 1.8117 -0.0014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9345 -0.3797 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0551 -1.6965 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4797 0.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 0.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9712 -0.8009 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2137 -0.9804 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4017 1.5638 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0241 1.2825 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3268 -1.1248 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4985 -1.5210 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7717 1.2690 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3278 0.7684 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2236 -0.0525 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5581 -0.6093 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 2.5969 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5802 -0.9856 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 19 21 1 0 0 0 0 M END > 325 > 374.862 > C12H2Cl6O > 49931 > 4 > 1 > 19 1 -0.18 10 0.14 11 0.14 12 -0.15 13 0.18 14 0.18 15 0.18 16 0.18 17 0.18 18 0.18 19 -0.15 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.18 7 -0.28 > 0 > 4 1 7 acceptor 5 7 8 9 10 11 rings 6 8 10 12 14 16 18 rings 6 9 11 13 15 17 19 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000C30B00000001 > 398095 > 20499 > 10411042 1 16032674851865509734 10498660 4 18337955696139836468 10608611 8 18410854369280626952 10616163 171 18411983589208031350 10967382 1 18338798909798948293 11578080 2 17202181092811406371 12251169 10 18337389344650905128 12403259 226 18269269222185603584 12553582 1 17908134735480451943 13140716 1 18409729585996411019 138480 1 17041479415591109539 14178342 30 18338217324473371874 14223421 5 18411139155771964418 14790565 3 18196660601419620145 15042514 8 18409172134218664179 15196674 1 18410575127692132996 15375462 6 18339642351281841870 15442244 35 18266740169268626450 15536298 74 18341613758877985748 16945 1 18410575041729295175 17492 89 18410011065464267994 17804303 29 18411704279031552612 200 152 17917705807915840869 20510252 161 18197501928938983089 20645477 56 18261674788077292229 21267235 1 18410301332164569771 21421861 104 17751351782062145706 21501502 16 18410571811903423538 221490 88 18337961185514092570 23227448 37 18411698802948367477 2334 1 1826674147 [...truncated...] > 396.36 8.42 3.46 0.62 1.7 0.59 0 -1.63 0 -0.68 0 0.01 -0.01 0 > 83376 > 2306 > 2 5 10 $$$$ 49973 Mrv0541 06191410013D 21 23 0 0 0 0 999 V2000 4.3625 2.2976 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.3624 2.2979 0.0006 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2096 -1.0476 0.0006 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.2097 -1.0475 0.0006 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8161 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7128 0.3301 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 0.3301 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0961 -1.0074 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0961 -1.0076 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7186 1.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7187 1.3140 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 -1.4411 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4208 -1.4413 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0599 0.9083 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0601 0.9082 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4023 -0.4457 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4023 -0.4460 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4456 2.3659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4457 2.3657 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6594 -2.4990 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6595 -2.4992 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 M END > 326 > 483.776 > C12H4Br4O > 49973 > 4 > 1 > 19 1 -0.11 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.11 15 0.11 16 0.11 17 0.11 18 0.15 19 0.15 2 -0.11 20 0.15 21 0.15 3 -0.11 4 -0.11 5 -0.28 8 0.14 9 0.14 > 0 > 8 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 acceptor 5 5 6 7 8 9 rings 6 6 8 10 12 14 16 rings 6 7 9 11 13 15 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000C33500000001 > 359036 > 40799 > 10608611 8 18410853265400224324 10967382 1 18410574032401379142 11471102 20 18411134775042355718 12390115 104 18270699622299387281 12403259 226 18410568491894132460 12403259 415 18410570690912015812 12507560 40 18410293631245821632 13081056 2 18411419531136716628 13140716 1 18336264548355492040 13288520 33 18412546487616258543 13862211 1 18410569591405792711 15042514 8 18266462195134114179 15196674 1 18410855460128434629 15442244 35 18266740182137704106 15536298 74 18413108385840528540 16945 1 18412261705435569595 17802600 8 18410570686616567808 17804303 29 18410858741847166380 17834072 33 18341612641669413894 18186145 218 18040992930104928046 200 152 18059852861493253347 20510252 161 18342741823469483953 20645477 70 18342741814879633750 21267235 1 18410582781244902087 21452121 103 18342166809306486048 21501502 16 18410853265399899527 21652331 79 18410293657152781953 21709351 56 18410288082084700804 221490 88 18337116756199205690 23402539 116 18271237240376908653 2340 [...truncated...] > 367.75 10.83 2.36 0.64 0 0.95 0 1.27 0 0 0 0 0.03 0 > 763092 > 2221 > 2 5 10 $$$$ 50516 Mrv0541 06191410013D 57 59 0 0 1 0 999 V2000 3.5781 3.0532 -1.9696 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2405 -1.7228 2.1696 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1065 -1.7597 0.1814 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8500 -0.3514 1.6622 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 1.9262 0.1465 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8969 1.1018 -1.3172 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0586 -3.7995 0.2463 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9206 2.9483 -0.5171 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8619 1.7617 -0.0955 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0348 4.4280 -0.2135 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4031 3.0478 0.0632 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1935 5.5545 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 4.6992 -1.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2562 1.9106 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8607 2.0149 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 0.8955 -0.2539 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1229 1.9603 -0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5255 1.1162 0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1563 -0.3279 0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7146 0.1086 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0500 1.0073 -0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4524 0.1631 1.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7074 -1.5137 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3955 -0.2713 1.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7050 -0.9112 1.1738 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4974 -2.6427 0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7686 1.3786 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1856 -1.4005 2.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7366 -2.5861 2.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0201 -3.7158 -0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0927 -2.9230 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0870 -4.4242 -1.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -2.8388 -1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0409 -4.3399 -2.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0720 -3.5473 -2.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0175 4.4592 0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3481 2.9495 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7836 5.6436 -0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0292 5.3839 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7058 6.5168 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3355 4.7435 -2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 5.6603 -1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9069 3.9306 -2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 3.5477 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2203 0.6470 -1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5622 1.0982 1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0359 0.9588 -0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1724 -0.5307 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5470 -1.5511 -1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7389 0.6459 2.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3700 -1.3560 3.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5738 -3.4621 2.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1807 -2.3775 0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9517 -5.0428 -2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0077 -2.2257 -1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0929 -4.8916 -3.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8869 -3.4824 -3.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 14 2 0 0 0 0 7 26 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 44 1 0 0 0 0 9 27 3 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 27 1 0 0 0 0 16 45 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 46 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 24 28 2 0 0 0 0 24 50 1 0 0 0 0 26 29 2 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 53 1 0 0 0 0 32 34 2 0 0 0 0 32 54 1 0 0 0 0 33 35 2 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 M END > 327 > 502.913 > C26H22ClF3N2O3 > 50516 > 14 > 1 65 28 219 42 148 273 277 54 37 249 255 276 225 120 158 96 173 306 64 274 238 206 233 207 38 244 8 312 143 264 75 199 140 202 213 289 201 191 29 60 190 176 94 124 19 104 180 203 221 197 118 300 296 145 259 292 153 32 262 250 243 266 299 33 227 280 298 181 256 242 112 196 182 116 285 73 126 48 27 90 82 111 128 284 179 169 103 53 78 52 218 24 172 147 115 188 222 93 309 98 226 254 122 39 252 102 72 235 134 278 31 294 69 146 168 208 204 194 317 138 263 214 44 319 275 129 295 253 107 50 80 314 101 245 34 215 117 163 232 187 282 164 223 297 305 57 315 260 161 2 271 88 291 283 323 170 251 224 304 13 110 198 258 63 20 248 87 287 113 288 313 16 152 66 318 246 10 151 320 99 91 175 192 200 95 25 81 311 308 85 234 322 86 228 133 131 160 307 79 40 209 302 171 229 155 45 269 135 59 15 67 162 11 125 41 239 18 236 47 185 130 240 127 210 267 212 166 144 303 281 177 51 43 149 7 217 83 265 137 109 321 174 286 290 49 220 26 183 184 139 231 301 61 12 141 77 3 71 97 279 23 195 74 261 17 2 [...truncated...] > 45 1 -0.18 11 0.43 14 0.66 15 0.1 16 0.62 17 0.18 18 -0.15 19 -0.14 2 -0.34 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 1.16 26 0.08 27 0.36 28 -0.15 29 -0.15 3 -0.34 30 0.08 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.34 44 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.57 7 -0.17 8 -0.87 9 -0.56 > 10 > 9 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 1 9 acceptor 3 10 12 13 hydrophobe 6 15 17 18 20 21 22 rings 6 19 23 24 26 28 29 rings 6 30 31 32 33 34 35 rings > 35 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0000C55400000001 > 957516 > 45671 > 10305334 12 17106475992815018450 10462674 296 17838612611457119878 12156800 1 12697539368820129263 12788726 201 18117263762554465777 13402501 40 18267585706395074851 1361 2 18200306625005509351 13726171 33 17974608871775084916 14117953 113 18338796702439206597 14279260 333 17749945563036881722 14725015 67 18048025281832656211 15064986 96 17979113562846037915 15403338 16 17387398052494738467 15484559 13 18047433878538355805 15968369 26 17763176943935574654 17977149 70 17838932508957332156 19319366 153 17465115129655312308 20531524 4 17978525139088174910 20642791 35 17546165200227715285 20764821 26 18341625827187676543 238918 7 18056467366803222446 3027735 51 18124025733395561241 5171179 24 17552081697417404191 6004065 56 18412254035589369325 66674814 147 17911762986528444815 > 672.76 8.9 7.74 2.3 4.5 3.02 0.06 -1.11 4.03 -1.35 -4.69 -0.17 -2.31 -1.82 > 1434612 > 3747 > 2 5 10 $$$$ 5053 Mrv0541 06191410013D 51 53 0 0 1 0 999 V2000 1.3288 1.7057 -0.3226 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1753 2.9950 0.2032 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9872 2.1582 -1.0675 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4652 0.2009 0.3765 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1927 -0.5160 0.0793 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4718 0.7918 -0.5805 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6006 0.7930 1.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7565 -0.2867 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 -1.7303 -0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6595 1.9577 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4271 -3.0001 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4177 -4.1341 -1.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6865 -3.3994 1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4601 2.7845 0.0374 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9765 2.4243 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8148 1.8400 0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7192 2.6022 -1.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0371 1.6958 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3298 1.1585 0.6564 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5071 -0.3357 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1090 -1.2259 1.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0588 -0.7441 -0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2706 -2.5918 1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2205 -2.1098 -1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8263 -3.0337 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4256 -0.5374 0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7470 0.7936 -1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6386 1.0516 2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0906 0.0826 2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2133 1.7005 1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1380 -1.1334 0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6756 -0.6054 -1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5105 0.5079 -0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0241 -1.5627 -1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2262 -3.7943 -2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6385 -4.8576 -1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 -4.6475 -1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6841 -2.5488 1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6634 -3.8870 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9186 -4.1016 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6977 3.6576 -0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6407 3.0532 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5704 1.5554 1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5174 3.0052 -2.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1512 1.7031 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4602 1.3543 1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6744 -0.8892 2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3662 -0.0306 -1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9632 -3.3111 1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6527 -2.4541 -1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9519 -4.0972 -0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 10 2 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 2 0 0 0 0 9 34 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 M END > 328 > 338.44 > C22H26O3 > 5053 > 14 > 3 56 23 71 51 80 5 41 48 29 15 6 78 44 1 35 68 36 63 18 21 42 30 87 85 60 49 65 37 13 73 54 26 46 11 91 32 40 24 77 50 17 75 9 10 38 89 47 84 7 52 25 69 2 61 14 19 53 67 76 55 45 83 4 66 86 8 31 12 39 90 33 28 34 27 64 57 59 22 16 72 81 20 62 79 58 43 74 88 70 82 > 35 1 -0.43 10 0.72 11 -0.28 12 0.14 13 0.14 14 0.46 15 -0.18 16 -0.15 17 -0.01 18 -0.04 19 0.32 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.1 27 0.1 3 -0.28 34 0.15 4 -0.19 43 0.15 44 0.15 47 0.15 48 0.15 49 0.15 5 -0.06 50 0.15 51 0.15 6 -0.1 7 0.09 8 0.09 9 -0.19 > 76 > 6 1 2 acceptor 1 3 acceptor 3 11 12 13 hydrophobe 3 4 7 8 hydrophobe 5 3 15 16 17 18 rings 6 20 21 22 23 24 25 rings > 25 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 000013BD00000003 > 447686 > 30446 > 10254770 206 17467896481509351443 108634 29 18041289828499428114 10928967 22 17975431121804586530 11070050 100 14476692926284320868 11136131 41 18262229028385826210 11963148 33 18263357002746593906 12596602 18 16773517771286549729 13255334 9 18337397041153145812 1361 87 17910401589074967062 14428016 347 18201140136112915391 14681488 357 18129679495025852798 14848178 5 18265610056268125633 14950920 106 17203613691858391481 15163728 17 11963932777280921721 15250474 111 18412547638989195253 15352361 1 18409168848362765897 17857418 61 18335416893847667929 19315092 285 17416120818749548483 20028762 73 18342456001928009686 20775530 9 18335995168033196787 21315759 227 18334005107810889398 23379529 103 17908995305324258766 23424784 1240 18409741646323061611 23572383 38 18334849558922359467 25222932 49 18272367585980968158 312425 54 18059579048859739665 316301 35 18264768749626630058 3246872 21 17909826879438259487 325973 47 16824184628784703987 437795 163 18261397686084794178 [...truncated...] > 496.88 14.39 5.09 1.27 3.43 2.9 0.15 9.25 0.97 -1.26 -0.84 0.1 0.39 1.13 > 1051244 > 2826 > 2 5 10 $$$$ 5054 Mrv0541 06191410013D 14 14 0 0 0 0 999 V2000 2.3866 1.0334 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3868 1.0332 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 0.3531 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 0.3529 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 1.0504 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -1.0418 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 -1.0419 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -1.7392 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 2.1376 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1459 -1.5907 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 -1.5972 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -2.8254 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1998 1.9879 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1197 0.3937 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M END > 329 > 110.1106 > C6H6O2 > 5054 > 4 > 1 > 14 1 -0.53 10 0.15 11 0.15 12 0.15 13 0.45 14 0.45 2 -0.53 3 0.08 4 0.08 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.15 > 0 > 3 1 1 donor 1 2 donor 6 3 4 5 6 7 8 rings > 8 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 000013BE00000001 > 173003 > 15223 > 16714656 1 18122631822980656054 18185500 45 17330273870797653963 20096714 4 18410856516737732299 21040471 1 18410574002399931076 23552423 10 18260550082276859334 241688 4 16898774883131238314 29004967 10 17975140837881171387 > 152.9 2.47 1.67 0.59 0 0.45 0 -0.98 0 0 0 0 0.03 0 > 319042 > 871 > 2 5 10 $$$$ 50610 Mrv0541 06191410013D 21 23 0 0 0 0 999 V2000 -1.3258 2.9723 0.0009 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5949 -3.1627 0.0016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0693 -2.8494 -0.0025 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3927 1.9100 -0.0021 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2489 2.4269 0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1662 -1.7210 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6640 0.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9729 -0.9742 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 -0.8531 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7226 1.3094 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7095 1.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2716 -1.4804 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 -1.2131 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0396 0.8303 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3065 -0.5408 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0711 1.1680 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4876 -0.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 2.5420 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3384 -0.8896 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5521 -0.3949 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 13 16 2 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 M END > 330 > 340.417 > C12H3Cl5O > 50610 > 4 > 1 > 19 1 -0.18 10 0.14 11 0.18 12 -0.15 13 0.18 14 0.18 15 0.18 16 -0.15 17 0.18 18 -0.15 19 0.15 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.28 9 0.14 > 0 > 4 1 6 acceptor 5 6 7 8 9 10 rings 6 7 9 11 13 15 16 rings 6 8 10 12 14 17 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000C5B200000001 > 353913 > 20499 > 10411042 1 16392962109090766663 10498660 4 18338238266491456684 10608611 8 18410854360753969892 10616163 171 18339644541752456374 10967382 1 18410573963702988421 11132069 177 18410569608590696481 11578080 2 17273956099386494667 12173636 292 18338232661780525797 12390115 104 18125739004592987448 12403260 363 18196080041672315489 12553582 1 17908134731064178335 12839892 36 18267284608382715250 13140716 1 18408604742773232323 14178342 30 18337377353265680368 14223421 5 18410857680884911562 14787075 74 17537720284362114858 14790565 3 18196660597098305057 15196674 1 18410575093342905157 15375462 6 18339642342802748534 15442244 35 18266740169347760714 15536298 74 18341895182251577484 16945 1 18338797801702836067 17492 89 18410011039562608411 17804303 29 18266746783360188694 18186145 218 18270122301131731172 19591789 44 16251390090523382606 20510252 161 18269559518808544296 20739085 24 17976287676081461161 21267235 1 18410302418706912615 21501502 16 18411415120205433510 2161 [...truncated...] > 373.91 7.4 3.59 0.62 0.92 0.84 0 -2.14 0 -0.12 0 0 -0.01 0 > 793967 > 2151 > 2 5 10 $$$$ 50897 Mrv0541 06191410013D 47 48 0 0 1 0 999 V2000 7.1177 2.1928 0.0627 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9980 2.3006 -1.7917 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3287 3.4234 -0.0540 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9517 0.5544 -0.3634 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5770 -2.0965 -0.8127 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5898 -2.0613 1.1361 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8058 -1.5457 0.5786 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8784 -0.0767 -0.0558 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5773 2.2471 0.1116 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7997 2.6260 0.9428 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0960 0.8385 0.4296 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1735 -0.8354 -1.0731 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3964 -0.6860 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2509 4.0487 0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5424 -0.7826 -2.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2937 -2.0876 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2738 -2.7142 -1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0085 -1.4520 0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3165 -2.0695 0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0312 -2.7051 -0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2966 -1.4431 1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4123 -1.0120 0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0070 1.0682 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7143 -0.9769 1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5204 0.0863 0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6919 0.9417 -0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8441 2.2167 -0.4354 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8071 2.3210 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7605 2.9573 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5678 2.5346 2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6237 1.9353 0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8313 0.7629 1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8861 0.1125 0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4893 -0.0080 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4597 4.7672 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1283 4.2985 1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5199 4.1679 -0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2587 -1.5731 -2.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9902 0.1785 -2.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6576 -0.9434 -3.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4904 -3.2105 -1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7939 -0.9679 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8203 -3.1962 -1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5108 -0.9487 2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0992 -1.7512 1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5448 0.1339 1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2365 1.6766 -1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 19 1 0 0 0 0 6 22 1 0 0 0 0 7 13 2 0 0 0 0 8 22 2 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 18 21 2 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 331 > 383.3616 > C19H20F3NO4 > 50897 > 1 > 1 64 153 71 106 25 148 57 195 138 215 45 36 35 174 83 156 101 151 52 205 112 116 30 110 140 166 33 207 149 31 69 124 92 91 164 78 201 68 67 165 127 206 70 40 189 108 120 219 49 230 82 2 111 56 51 54 16 44 130 169 202 65 50 3 203 188 185 190 47 198 79 145 77 72 114 208 212 132 155 63 119 103 26 213 34 48 90 12 211 59 76 58 167 178 100 209 171 97 102 7 214 15 84 128 53 28 192 39 186 150 121 8 183 118 60 98 131 14 32 133 86 181 225 157 122 46 141 19 170 24 10 177 109 180 137 85 113 42 17 168 216 29 144 222 229 41 129 22 20 13 158 81 139 136 161 96 74 23 184 135 94 204 117 176 5 173 199 62 11 162 191 73 134 6 107 61 217 9 221 146 126 21 197 99 123 4 152 80 210 27 75 143 88 18 95 37 227 193 159 163 172 200 154 125 93 182 224 115 66 223 104 55 194 43 187 175 87 147 226 218 89 179 220 228 38 142 105 160 196 > 30 1 -0.34 11 0.28 12 0.34 13 0.66 16 0.08 17 -0.15 18 -0.15 19 0.08 2 -0.34 20 -0.15 21 -0.15 22 0.39 23 -0.14 24 -0.15 25 -0.15 26 0.16 27 1.16 3 -0.34 4 -0.43 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.36 6 -0.17 7 -0.57 8 -0.62 > 10 > 5 1 14 hydrophobe 1 5 acceptor 1 7 acceptor 6 16 17 18 19 20 21 rings 6 8 22 23 24 25 26 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000C6D100000001 > 636227 > 25379 > 10280341 67 18271792536588638224 10554248 39 17772455804198728207 10693767 8 10879991337369779757 11475781 23 16917060071271555066 11476731 99 17914328237351846976 1200032 147 18186523215737490680 12633257 1 14996836758176258710 12760667 363 10663554728421353678 12788726 201 17846505824347419640 12975358 362 18195266429497949017 13944108 23 18270964531450048400 14251764 75 18335703879251595148 14294032 229 18059857311976794855 14394314 77 18408324406243150917 14428016 30 18044935672272950589 14671636 106 8430323442153827912 15081414 286 17895185641400746726 15188451 53 11819270075094794635 15338160 23 18335425720717858155 15475509 35 7853563600247260534 15519825 34 16154005646399925177 155225 6 18411421700470319081 15840311 113 18263648381653274653 16728300 4 8214149534320919225 1768 23 17604158146217508556 19302320 297 18335421214458355768 20691028 202 18411975880000048569 21298829 104 18410294713789038061 21585482 111 18262519195875736149 21774942 28 182720839597062 [...truncated...] > 505.37 21.7 4.2 1.43 21.13 2.92 0.58 31.13 -2.44 1.62 0.27 0.16 -0.38 -3.68 > 1058074 > 2863 > 2 5 10 $$$$ 50980 Mrv0541 06191410013D 56 58 0 0 1 0 999 V2000 4.5452 2.7128 0.7648 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2502 4.0662 1.8696 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9577 -0.5958 0.6333 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2274 -0.2085 -1.6245 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5140 3.1660 -0.0734 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8048 -1.9889 1.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1536 -3.1839 2.4847 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9530 1.6597 -0.0820 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8669 2.5338 -0.9883 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4877 2.0637 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3284 2.0666 -0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8146 4.0107 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0596 0.1903 -0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8765 2.4652 1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 2.0328 -1.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0605 -2.0044 0.4034 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4682 2.8358 1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5906 2.4034 -1.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2017 2.8048 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6893 -2.5589 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5616 -2.0118 0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5511 -3.6178 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -2.5236 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6695 -2.6641 1.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2853 -4.1295 -1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8424 -3.5823 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2537 2.9366 1.1200 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9087 -1.7348 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7464 -1.1182 -1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1827 -2.0964 0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8581 -0.8633 -1.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -1.8413 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1320 -1.2248 -1.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3517 1.7420 0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5323 2.4690 -2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7134 2.0749 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4503 1.0559 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9637 2.7259 -1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1140 4.1366 0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8093 4.4262 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4884 4.6136 -1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 2.4993 2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2109 1.7224 -2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7275 -2.1886 -0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8995 3.1668 2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 2.3757 -2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6497 -1.1930 1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4216 -4.0545 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1784 -4.9574 -1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8134 -4.0162 -0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9153 2.0764 1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 -0.8060 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3147 -2.5773 1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7322 -0.3778 -2.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2866 -2.1226 0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9978 -1.0248 -2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 4 13 2 0 0 0 0 5 19 1 0 0 0 0 5 27 1 0 0 0 0 6 23 1 0 0 0 0 6 28 1 0 0 0 0 7 24 3 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 15 18 2 0 0 0 0 15 43 1 0 0 0 0 16 20 1 0 0 0 0 16 24 1 0 0 0 0 16 44 1 0 0 0 0 17 19 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 25 2 0 0 0 0 22 48 1 0 0 0 0 23 26 2 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 52 1 0 0 0 0 30 32 2 0 0 0 0 30 53 1 0 0 0 0 31 33 2 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > 332 > 451.4619 > C26H23F2NO4 > 50980 > 1 > 1 309 147 262 126 441 432 260 343 71 40 312 186 2 223 200 243 366 94 428 55 411 204 85 202 193 325 360 404 250 106 385 245 57 151 229 74 253 49 236 349 216 128 414 333 203 35 29 210 31 423 41 351 167 438 232 234 184 118 174 138 452 228 407 136 53 45 185 115 449 240 264 231 165 356 4 448 124 96 61 105 369 415 352 324 280 359 406 112 431 72 337 37 304 110 444 67 79 68 173 89 350 218 395 329 416 397 387 307 358 390 442 306 278 82 13 160 146 176 3 362 113 315 413 87 322 425 149 100 180 382 120 380 10 391 208 410 5 344 108 28 14 339 305 421 372 394 169 224 226 206 277 435 156 330 272 201 195 451 257 361 66 453 433 320 56 111 77 44 95 181 34 122 219 54 159 242 189 318 445 199 140 178 150 83 177 238 275 215 342 233 46 429 246 301 86 297 60 364 294 295 379 109 430 381 157 255 302 6 11 116 326 341 137 447 247 274 90 374 33 78 131 412 211 310 217 161 152 69 230 241 7 188 20 418 12 323 386 235 144 419 338 371 143 450 164 300 102 97 263 65 365 93 99 63 314 22 76 221 248 163 104 3 [...truncated...] > 43 1 -0.34 10 -0.14 13 0.66 14 -0.15 15 -0.15 16 0.62 17 -0.15 18 -0.15 19 0.08 2 -0.34 20 -0.14 21 -0.15 22 -0.15 23 0.08 24 0.36 25 -0.15 26 -0.15 27 0.96 28 0.08 29 -0.15 3 -0.43 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.57 42 0.15 43 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.17 7 -0.56 8 0.2 > 10 > 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 9 11 12 hydrophobe 6 10 14 15 17 18 19 rings 6 20 21 22 23 25 26 rings 6 28 29 30 31 32 33 rings > 33 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0000C72400000001 > 957688 > 40598 > 10864689 126 18196933271913119564 1100329 8 18340764832326430884 11513181 2 18201429333377143878 12156800 1 16299759062880959174 12788726 201 17910108010637757424 13122387 1 18410574019669756966 13140716 1 18410583885383456099 14117953 113 17612593328420554806 14725015 67 18334585667457869547 14932702 115 18264789713140664020 15297060 5 18126853694481823514 15968369 153 18341606071081490517 16112460 7 18200604604703112808 17492 54 18116436933819780773 20715895 44 16886380144850417245 20764821 26 18339072804717557382 20905425 154 18124886912739342454 238918 7 17839735208480876712 4112364 45 17555219910299429315 463206 1 18192998106363722440 5171179 24 18271240629427761028 57527585 103 17031350142818717058 > 636.12 9.68 6.77 1.62 3.32 0.52 0.26 1.68 -1.67 -1 1.99 -0.13 -0.15 3.1 > 1361005 > 3512 > 2 5 10 $$$$ 5100 Mrv0541 06191410013D 36 38 0 0 0 0 999 V2000 4.9416 -2.6637 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9319 -2.6799 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0108 5.3924 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 -0.0175 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3109 -0.7196 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3075 -0.7239 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0023 1.3257 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8973 -1.0347 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8931 -1.0398 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8972 -1.0325 1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8928 -1.0399 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2527 2.0610 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2604 2.0557 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1269 -1.6933 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1205 -1.7026 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1268 -1.6912 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1204 -1.7025 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7419 -2.0215 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7342 -2.0337 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2673 3.4004 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2808 3.3949 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 4.1660 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 -0.7839 -2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4246 -0.7866 2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.7800 2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4241 -0.7866 -2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2181 1.5695 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2239 1.5603 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5956 -1.9450 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5938 -1.9579 2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6009 -1.9440 2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5881 -1.9547 -2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1960 3.9590 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2119 3.9497 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2192 -2.8131 -0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2095 -2.8295 -0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 35 1 0 0 0 0 2 19 1 0 0 0 0 2 36 1 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 23 1 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 10 16 2 0 0 0 0 10 25 1 0 0 0 0 11 17 2 0 0 0 0 11 26 1 0 0 0 0 12 20 2 0 0 0 0 12 27 1 0 0 0 0 13 21 2 0 0 0 0 13 28 1 0 0 0 0 14 18 2 0 0 0 0 14 29 1 0 0 0 0 15 19 2 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 M END > 333 > 290.3127 > C19H14O3 > 5100 > 6 > 1 > 35 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.53 20 -0.14 21 -0.14 22 0.54 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 36 0.45 4 -0.06 5 0.03 6 0.03 8 -0.15 9 -0.15 > 2 > 6 1 1 donor 1 2 donor 1 3 acceptor 6 5 8 10 14 16 18 rings 6 6 9 11 15 17 19 rings 6 7 12 13 20 21 22 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 000013EC00000001 > 808856 > 30446 > 10411042 1 18410856559640432679 1100329 8 18337108939443434665 11101153 10 18408329887448478452 11833330 49 18337950069721830177 12363563 72 18409729564532883775 12532896 13 17403735549869021804 12553582 1 18338530689060398630 12707595 3 18334853961016483187 12730499 353 17686623850573691363 12788726 201 18118423759863084194 13134695 92 18337390551368196455 13140716 1 18411419466649105217 13149001 5 18046596007085265541 13681431 1 18340198721292611753 138480 1 14880032922778348516 13911987 19 17755325674893573356 13955234 65 17977953706711442171 14178342 30 18047179753539540906 14844126 61 18194110824947972922 15042514 8 18194689155073045195 15906896 17 17903645085605489979 16087824 20 18122344576460281101 17539 30 18196644103705573782 1813 80 18272381879252905198 20101258 96 18339089198470550226 20832881 197 18260268555977241555 20905425 154 18413395324137453036 21304303 282 17398354591407445772 21524375 3 17114375940900164152 2255824 54 17981330310771768853 23419403 [...truncated...] > 435.14 6.56 5.65 1.16 0.05 10.13 0 -10.2 0 -0.05 0 0 -0.75 0 > 96566 > 2335 > 2 5 10 $$$$ 51041 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 -0.1467 -2.7670 0.0781 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3189 0.1809 -2.5401 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2767 2.4586 0.1294 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6747 -0.4557 0.0019 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1772 -0.0501 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2645 0.1050 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7803 -1.3067 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9647 1.1013 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0310 0.2182 -0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8821 0.1392 1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3549 0.9961 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1705 -1.4120 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9578 -0.2606 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4150 0.3659 -0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2662 0.2867 1.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0326 0.4001 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4961 2.0832 0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3018 0.0520 2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6403 -2.3926 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0274 0.4554 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7472 0.3131 2.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1102 0.5149 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 12 2 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 M END > 334 > 291.988 > C12H6Cl4 > 51041 > 6 > 2 1 > 20 1 -0.18 10 -0.15 11 0.18 12 -0.15 13 0.18 14 -0.15 15 -0.15 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 7 0.18 8 -0.15 9 0.18 > 1 > 2 6 5 7 8 11 12 13 rings 6 6 9 10 14 15 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000C76100000002 > 454486 > 10149 > 11132069 177 17385439960014382757 11471102 20 18410293597255186040 12119455 92 18187079546566085611 12236239 1 17704070672943058769 12491281 212 17203336640513339800 12932764 1 17749660866090158906 13140716 1 18338232790908814250 13380535 21 18193002732233319840 13538477 17 17274808165184518071 13581323 91 15285355115515132625 13583140 156 16734363050231462024 14911166 2 18411706474329494782 15219456 202 17967814950703168577 15309172 13 18408325488262770075 15342168 16 18263649639435744237 15653759 3 17167861963195632992 15775835 57 17989490731597068745 16945 1 18410854339648216730 17844478 74 17749111067052395317 1813 80 17843133498095351926 18175812 5 17821453469040653263 18186145 218 18342175574696231900 18219364 16 18334009488672158846 19049666 15 17387681709293157481 19422 9 17775283876336746759 200 152 18271801307433159921 20279233 1 17749394741300248947 20344682 1 17749109963499157351 204376 136 18337393837297505666 20645476 183 17703501126152070815 20645477 70 [...truncated...] > 336.75 7.1 1.95 1.45 1.87 0.61 0.74 -1.88 -0.8 1.73 -0.12 -1.6 -0.19 0.07 > 695089 > 1867 > 2 5 10 $$$$ 51126 Mrv0541 06191410013D 21 23 0 0 0 0 999 V2000 1.6778 3.0465 0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5207 -2.9368 0.0014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8753 2.3931 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7792 -0.6614 0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3632 -0.9099 0.0022 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2767 -1.6949 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3812 0.4687 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0439 0.4325 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7984 -0.8587 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3931 -0.9144 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3617 1.4780 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0745 1.3906 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1338 -1.2586 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7062 -1.3816 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 1.1064 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0896 -0.2386 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4050 0.9507 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7128 -0.4116 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0856 2.5273 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9245 -2.4438 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 1.6853 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 18 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 17 2 0 0 0 0 13 16 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 M END > 335 > 340.417 > C12H3Cl5O > 51126 > 4 > 1 > 19 1 -0.18 10 0.14 11 -0.15 12 0.18 13 0.18 14 -0.15 15 0.18 16 0.18 17 -0.15 18 0.18 19 0.15 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.28 9 0.14 > 0 > 4 1 6 acceptor 5 6 7 8 9 10 rings 6 7 9 11 13 15 16 rings 6 8 10 12 14 17 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000C7B600000001 > 375406 > 20499 > 10062212 137 18408597050655499570 10608611 8 18411134766231147809 10616163 171 18411983589171257511 10967382 1 18410856516700763558 11132069 177 18410849996993090984 11471102 20 18410571824967550182 11578080 2 17058635498945427923 12236239 1 17894915088589386962 12251169 10 18410575093348114979 12403259 226 18338512044807573409 12403260 363 18411412938588848565 12500047 106 18410288073663531765 13140716 1 18266466579962803699 13288520 33 18412265017087418046 13675066 3 18131627907229352202 13862211 1 18410288091107476314 14223421 5 18266177433826108649 14790565 3 18050859810077901200 14866123 147 17119742674657175874 15042514 8 18265618852546192963 15196674 1 18410573976888882468 15442244 35 18410292514738876080 15536298 74 18342175613519788088 16945 1 18410855464549859559 17492 89 18265895950487057210 17802600 8 18409444795378982501 17804303 29 18410295800362535796 18186145 218 18272378520651458153 19591789 44 18193277394885717711 200 152 18060696186837820119 2051025 [...truncated...] > 373.91 8.71 2.89 0.62 2.46 0.7 0 -1.06 0 -1.27 0 -0.01 0.01 0 > 7938 > 2155 > 2 5 10 $$$$ 51130 Mrv0541 06191410013D 21 23 0 0 0 0 999 V2000 -0.8797 3.0053 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6775 -3.0049 0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9987 2.3133 0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8997 -0.7047 0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5632 1.9802 0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2217 -1.1739 0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 -1.8081 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4849 0.3660 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9395 0.3063 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9238 -0.9544 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2665 -1.0461 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4486 1.3912 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9857 1.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2655 -1.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5718 -1.5348 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8059 1.0419 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2045 -0.2967 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3088 0.7857 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5941 -0.5814 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7867 2.3137 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7696 -2.6011 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 14 17 2 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 M END > 336 > 374.862 > C12H2Cl6O > 51130 > 4 > 1 > 19 1 -0.18 10 0.14 11 0.14 12 0.18 13 -0.15 14 0.18 15 -0.15 16 0.18 17 0.18 18 0.18 19 0.18 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.18 7 -0.28 > 0 > 4 1 7 acceptor 5 7 8 9 10 11 rings 6 8 10 12 14 16 17 rings 6 9 11 13 15 18 19 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000C7BA00000001 > 419916 > 20499 > 10319926 262 18268970048307926506 10411042 1 17834396005201072803 10498660 4 18409730642711885708 10608611 8 18411697677724951320 10616163 171 18411982464000530766 10967382 1 18410574006784588647 11132069 177 18410288137908712760 11578080 2 17058912549952849371 12390115 104 18200331934957926353 12403259 226 18411975841461497736 13140716 1 18410295808767711386 138480 1 16681191406677919587 13862211 1 18411697716786059791 14787075 74 17754175602309492450 14790565 3 18052545374515108745 15042514 8 18409452488024372187 15196674 1 18410856551124045796 15442244 35 18265330595541341106 15536298 74 18413108377261072004 16945 1 18266459806451113991 17492 89 18409730703237436866 17804303 29 18411983525094199500 18186145 218 18040429984573210982 19591789 44 18410575050752071307 200 152 17988920054838966399 20510252 161 18342740680918512393 21029758 11 18341607149134463169 21065198 57 18411136927010868546 21267235 1 18410019827022861267 21501502 16 18410291419564368114 221490 88 [...truncated...] > 396.36 9.35 3.02 0.62 4.47 0.49 0 -0.03 0 -1.56 0 -0.01 0.01 0 > 833722 > 2308 > 2 5 10 $$$$ 5125 Mrv0541 06191410013D 44 43 0 0 0 0 999 V2000 2.1953 -0.7397 -0.4086 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0380 -1.8495 -0.1513 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 1.2903 1.0166 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4565 -0.6937 0.7775 P 0 0 2 0 0 0 0 0 0 0 0 0 0.7657 -1.2801 2.1322 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7611 0.3265 -0.2542 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6662 -2.5665 0.4163 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0484 3.3615 -0.6391 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4188 0.2498 0.4729 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4707 -1.7720 0.9417 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5521 1.9158 -0.6388 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4445 -1.0324 -0.4292 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2002 -2.0589 -0.9258 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3679 3.5592 0.1119 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8178 -0.8826 -1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4478 -2.8203 -1.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8629 4.9925 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4220 0.9866 0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6268 0.8021 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4674 -2.5083 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3994 -3.6276 0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1815 3.6745 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2789 4.0192 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5578 -0.1756 1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0215 1.2618 0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7546 -0.7235 1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1773 -2.1623 1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2974 1.2683 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3645 1.8507 -1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5532 -1.5215 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8436 -1.6944 -1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4397 -0.9918 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4478 -2.1695 -1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1296 2.8818 -0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2523 3.3239 1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7426 -0.4220 -2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2907 -1.8629 -1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4725 -0.2616 -0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2360 -3.8884 -1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8151 -2.4435 -2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2476 -2.7038 -0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1362 5.6948 0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8063 5.1143 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0358 5.2621 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 M END > 337 > 314.511 > C12H27OPS3 > 5125 > 12 > 1 38 45 21 13 16 35 27 40 6 34 37 30 25 26 36 42 18 31 44 17 32 46 4 20 14 41 50 12 15 11 3 43 47 33 48 7 23 49 29 39 5 2 10 24 28 9 22 19 8 > 8 1 -0.48 10 0.23 11 0.23 2 -0.48 3 -0.48 4 1.44 5 -0.7 9 0.23 > 12 > 4 1 15 hydrophobe 1 16 hydrophobe 1 17 hydrophobe 1 5 acceptor > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000140500000001 > -4045 > 20297 > 12788726 201 18333445448161516018 12954195 1 18410855413189476700 13540713 5 17969492702932683074 14508225 48 18336547217454748532 17539 30 18411699868126649821 22620623 9 18342187617562879996 23402539 116 18412550933002680242 23419403 2 17489293231156709704 23557571 272 18410013238695938942 23558518 356 18115600240168742506 266924 1 17968648316388211850 266924 87 18336263449092530870 5969126 39 18413386557713114854 59755656 520 18118124663099938036 68521 5 18409729577459301650 > 359.38 12.1 5.5 1.29 17.08 8.72 0.32 -9.82 -5.82 -11.33 -0.9 -0.26 -0.61 -0.51 > 593854 > 2483 > 2 5 10 $$$$ 513197 Mrv0541 06191410013D 48 50 0 0 1 0 999 V2000 -0.1958 0.0794 -0.1953 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0727 -2.1004 0.5968 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7984 -3.2516 1.1306 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8981 2.3431 -1.0388 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4234 -0.6287 -0.1453 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7927 -1.2228 -0.2984 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3047 -2.1394 0.8218 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1746 0.0395 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9114 -1.0723 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 -2.2587 0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8379 1.1954 -0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2979 -1.0641 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3080 -1.0436 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0630 2.4004 -1.0337 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2326 1.2266 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9655 0.1080 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0677 -1.4354 -1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9129 -0.5467 0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7611 3.3388 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4544 -1.2889 -1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2996 -0.4004 0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4442 3.7103 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0704 -0.7716 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4243 -3.0534 -0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6738 4.6543 1.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 3.1823 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5053 -1.6445 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7459 -3.1370 0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5383 -1.7503 1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6416 2.9692 -1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1854 2.0928 -1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0527 0.1313 -0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6027 -1.8397 -2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3291 -0.2394 1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6384 3.7648 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0495 -1.5796 -2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7669 0.0070 1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8555 2.1795 -0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5467 -3.3809 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8669 -3.9226 0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1654 -2.6232 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 5.0209 2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2536 5.5220 1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2202 4.1526 2.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5771 2.3914 -0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3581 2.7696 0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2438 4.0019 -0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6779 -0.2572 0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 13 1 0 0 0 0 2 24 1 0 0 0 0 3 10 2 0 0 0 0 4 15 1 0 0 0 0 4 38 1 0 0 0 0 5 23 1 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 16 32 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 21 2 0 0 0 0 18 34 1 0 0 0 0 19 22 2 0 0 0 0 19 35 1 0 0 0 0 20 23 2 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 338 > 354.3964 > C21H22O5 > 513197 > 8 > 1 6 34 30 35 33 18 14 29 28 16 25 13 23 7 3 10 27 20 21 24 4 5 9 32 22 17 2 31 12 8 11 26 15 19 > 34 1 -0.36 10 0.42 11 -0.14 12 -0.14 13 0.08 14 0.28 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.29 2 -0.36 20 -0.15 21 -0.15 22 -0.28 23 0.08 24 0.28 25 0.14 26 0.14 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 4 -0.53 48 0.45 5 -0.53 6 0.42 7 0.06 8 0.08 9 0.09 > 46 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 3 22 25 26 hydrophobe 6 1 6 7 8 9 10 rings 6 12 17 18 20 21 23 rings 6 8 9 11 13 15 16 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 18 > 0007D4AD00000001 > 79889 > 45712 > 10165383 225 17107376965390161021 10411042 1 18117835496027366722 104564 63 18194964045759480546 1100329 8 18193557753118580137 11578080 2 17772725231317075912 11646440 116 18338237166963504728 12156800 1 17902757844252445345 12236239 1 18273494572794721319 12293681 160 17906478836841580252 12769317 202 18189884474106801453 12788726 201 18340219530773560444 13134695 92 18341045319566087293 13140716 1 17975405825269658594 13540713 5 18117570518414743414 13583140 156 18264214793572304659 13965767 371 17483427152191937345 14178342 30 17976242561886791922 14464042 87 18343589538376368953 14681490 219 18411138047580705708 14790565 3 17974865161069125868 14866123 147 17760368786463777730 15081414 286 18408606993441395460 17980427 26 17767384035620897924 1813 80 18270407057748981494 18335252 114 18339630184705103221 18681886 176 18271796973611581731 20028762 73 16901290579232804717 20642791 13 18266740187134531646 21033648 29 17459169933108406589 21041028 32 1833851853869212 [...truncated...] > 505.72 9.32 5.03 1.17 8.39 5.91 -0.05 -6.27 1.61 -2.33 -1.67 0.4 0.23 -1.58 > 1093424 > 2771 > 2 5 10 $$$$ 51605 Mrv0541 06191410013D 41 42 0 0 0 0 999 V2000 1.7565 -2.3224 -0.0621 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3758 -0.7335 1.1691 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6617 1.2802 0.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1774 1.0899 -1.6710 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1475 -0.7457 -0.2524 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2720 -1.9055 -1.3197 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7788 -1.7521 -1.2211 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4806 -1.9270 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1082 -1.1246 0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1235 -1.7219 1.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4437 -1.7351 -0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1752 -1.3193 1.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7424 -1.3325 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9381 0.2767 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3153 0.5881 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1855 1.4001 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2383 0.1361 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8695 2.6867 0.3953 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7523 2.4179 -0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8050 1.1539 -0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0619 2.2948 -1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 3.2955 1.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0313 -2.6640 -2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8552 -0.9388 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2356 -2.6886 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1985 -1.4855 -2.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 -1.8718 2.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2095 -1.9195 -1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4544 -1.1587 2.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 -1.2177 -1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2827 -1.0342 0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1724 1.5307 0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8176 -0.7514 0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9485 3.1489 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6775 2.8512 -0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1758 3.3087 -0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8248 1.0582 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5037 3.0878 -1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4101 4.3722 1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4529 3.1230 2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1531 2.8302 2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 18 1 0 0 0 0 4 15 2 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 11 13 2 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 17 20 2 0 0 0 0 17 33 1 0 0 0 0 18 22 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 339 > 301.3371 > C17H19NO4 > 51605 > 8 > 1 169 45 208 3 144 96 15 211 59 207 10 191 200 110 72 212 226 163 225 48 64 97 14 221 150 124 88 86 82 42 108 50 35 22 93 158 114 118 194 85 16 37 32 185 84 90 215 75 87 213 189 161 61 9 63 120 128 83 126 198 214 109 65 100 125 51 174 122 73 34 209 177 175 197 162 129 107 19 6 167 190 76 106 205 140 101 195 60 29 157 53 218 68 203 193 192 183 105 216 187 2 210 206 104 147 113 123 78 103 70 217 57 41 5 155 165 77 56 196 181 184 11 168 137 127 69 92 202 170 220 79 164 116 152 24 119 178 89 4 12 21 111 136 204 74 54 173 222 115 142 91 94 99 46 47 138 7 80 130 121 143 151 67 156 28 135 13 98 52 223 33 188 201 160 71 58 112 66 153 49 186 36 154 146 95 133 117 139 199 134 30 180 8 159 31 23 132 219 20 18 141 102 224 176 81 55 44 145 38 17 25 43 62 148 171 27 172 179 40 182 26 131 166 227 149 39 > 31 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.08 15 0.78 16 -0.15 17 -0.15 18 0.28 19 -0.15 2 -0.17 20 -0.15 21 -0.15 27 0.15 28 0.15 29 0.15 3 -0.43 30 0.15 31 0.37 32 0.15 33 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.73 6 0.28 7 0.3 8 0.08 9 0.08 > 9 > 6 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 donor 6 14 16 17 19 20 21 rings 6 8 9 10 11 12 13 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0000C99500000001 > 610856 > 30447 > 10498660 4 17916596474220111522 10764073 3 11098392804263484963 11089746 13 18262518078809445790 11112241 14 18271236218328296365 12422481 6 14635419451604766735 12596602 18 14924813188367784764 12633257 1 16298666187425904678 12769317 202 18202562891384410328 133061 13 18262779853003739652 13402501 40 18408884040402243556 13551218 46 9511163154586779421 14187579 7 18198904717341569057 14251757 17 18341052934437854896 14251764 38 18341335470377021592 14428016 6 17845643871487304641 14468879 13 18337397148817647970 14739800 52 18114451267480827761 14848178 96 18261120625326167780 15003188 100 18343304760442836974 15209294 21 17168435861332311359 15342816 4 13470119632360711014 15475509 35 10737876182693777165 16120349 189 18126839633212758756 1813 80 13901614204637034747 193927 3 12607106423295286247 21033648 29 18260554467580841406 212916 134 17385730187876194371 21388113 180 18341330101958259736 21475661 188 18259989279511537692 22864921 267 8790314617113184165 23559 [...truncated...] > 424.29 13.99 3.54 1.57 2 2.04 0.33 13.59 -2.04 3.58 0.4 0.8 -0.1 3.37 > 887767 > 2394 > 2 5 10 $$$$ 519286 Mrv0541 06191410013D 32 33 0 0 0 0 999 V2000 0.1409 1.0410 -0.7286 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7955 0.3560 0.4832 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3240 1.4156 -0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2509 0.0063 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3006 0.3818 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5910 -1.2312 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2234 0.9287 0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3811 0.6687 0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1564 -0.8961 -0.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6868 2.7231 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9369 -1.5541 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5692 0.6057 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9260 -0.6356 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3179 -0.3224 0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0931 -1.8872 -0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1741 -1.6004 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2307 0.4064 -1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 1.9420 -0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2533 -0.5600 0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 1.0062 1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8277 -1.9518 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9556 1.8987 1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5177 1.6415 1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3363 -1.1541 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9514 3.4962 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7060 3.0663 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2146 -2.5204 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3393 1.3210 0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9738 -0.8869 -0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1561 -0.1013 1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9826 -2.8817 -0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9028 -2.3723 0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 4 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 5 1 0 0 0 0 3 10 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 7 12 2 0 0 0 0 7 22 1 0 0 0 0 8 14 1 0 0 0 0 8 23 1 0 0 0 0 9 15 2 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 2 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 16 2 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 340 > 208.2982 > C16H16 > 519286 > 6 > 3 38 5 33 29 14 27 40 41 19 37 6 8 7 9 18 35 23 10 13 12 17 11 28 22 21 36 34 15 26 2 4 30 1 16 31 32 24 39 20 25 > 28 1 0.14 10 -0.3 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 2 0.14 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.17 30 0.15 31 0.15 32 0.15 4 -0.14 5 0.03 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > 4 > 3 1 10 hydrophobe 6 4 6 7 11 12 13 rings 6 5 8 9 14 15 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0007EC7600000003 > 464795 > 15223 > 10616163 171 18410573946571092334 10618630 7 18334576858331570167 11046707 91 18407758149084692345 11089746 13 9367346999244933098 11128504 68 17458639925475141054 11370993 144 17845662442925223083 11405975 8 18266454300767349000 11543360 7 13118003331071704857 11552529 35 17489018387609724359 12251169 10 18131072666562904965 12553582 1 18260539048279055307 12596602 18 15913326939592563018 12633257 1 16773805843739494547 128620 24 17095242518826642226 13167823 11 18187642441323333210 14289901 80 18334857191190079312 14341114 176 18202571678502629368 17349148 13 16588021291069072976 17804303 29 18343588447243334613 17834074 16 18341892957274038278 1813 80 17749113304735625157 18785283 64 18055902437102149488 19141452 34 18343022207598373567 193927 3 17895205445125955891 19489759 90 10881397651717819788 200 152 15719395022850330900 20281475 54 18341050812697246997 20671657 53 16660358220726027861 21065199 12 18272931609417821416 21079973 296 18261113010491641858 2167391 [...truncated...] > 329.27 10.31 2.1 0.9 5.5 0.51 0.02 -3.84 1.84 -1.3 -0.45 -0.3 0.06 0.54 > 697115 > 1759 > 2 5 10 $$$$ 5216 Mrv0541 06191410013D 25 25 0 0 0 0 999 V2000 0.0357 -3.9062 0.0019 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3428 0.4324 0.0068 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3477 0.4677 -0.0072 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 0.4826 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2175 -1.5863 -0.0042 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1819 -1.6044 0.0029 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4493 1.8709 0.0075 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4090 1.8959 -0.0069 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1364 -0.2509 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1298 -0.2464 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9078 2.2866 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8538 2.3565 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0224 -2.1984 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9678 2.2847 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9470 2.2878 -0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9170 2.2998 -0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8965 2.3010 0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1853 -0.1315 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1965 -0.0863 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 1.9030 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4375 1.9014 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9943 3.3775 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3733 1.9887 0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3955 1.9890 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9065 3.4496 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 2 18 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 19 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 10 2 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 13 2 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 M END > 341 > 201.657 > C7H12ClN5 > 5216 > 6 > 1 9 13 10 11 12 4 7 15 3 5 6 8 14 2 > 13 1 -0.18 10 0.72 13 0.8 18 0.4 19 0.4 2 -0.87 3 -0.87 4 -0.62 5 -0.62 6 -0.62 7 0.37 8 0.37 9 0.72 > 4 > 5 1 2 donor 1 3 donor 4 2 4 6 9 cation 4 3 4 5 10 cation 6 4 5 6 9 10 13 rings > 13 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0000146000000001 > 272109 > 25414 > 1 1 18266178340069463527 13380536 305 18195532497444643302 14123255 52 18410573989457695489 14178000 15 17619624679420992697 14648413 74 18192717730887986387 16945 1 18122344571315305635 17134986 127 18410014299542317940 1741750 31 18340486763517463320 19021347 4 18337955691744083538 20510252 161 18198067077915666433 20671657 1 18196095430476690845 20871998 184 17552087607419075638 21426921 1 17978230792426761220 21499 59 18409721846898373493 21524375 3 18333723637134550488 21639500 275 18120922915918837605 2306618 200 17912096250136479112 23402539 116 17839459230397829303 2748010 2 18336560364275658511 305870 269 18408319969361715408 3071541 12 18195811764818654766 3091708 16 9264747200610880386 7364860 26 18123189000397772287 81228 2 17835533986607819506 84936 182 18129093442269435193 > 244.5 5.22 4.27 0.59 0.3 3.71 0 -7.69 0 -0.2 0 0 0 0.01 > 47574 > 1455 > 2 5 10 $$$$ 526437 Mrv0541 06191410013D 24 26 0 0 0 0 999 V2000 -1.2875 2.9214 -0.0011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8620 -3.1425 -0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0220 -0.9412 -0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4035 2.0140 0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0322 -1.8409 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6695 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7561 0.3016 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0597 -1.0265 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1325 -1.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6704 1.2982 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0138 0.8991 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7669 1.2804 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3866 -1.4535 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4549 -1.4784 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3630 -0.4531 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1062 0.8676 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4415 -0.4883 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0582 1.9712 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4191 2.3530 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6356 -2.5089 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4894 -0.7851 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6846 1.8976 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6163 2.9738 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6863 1.8965 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 12 16 2 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 17 2 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 M END > 342 > 319.998 > C13H6Cl4O > 526437 > 4 > 1 > 19 1 -0.18 10 -0.15 11 -0.14 12 0.18 13 -0.15 14 0.18 15 0.18 16 0.18 17 -0.15 18 0.14 19 0.15 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.18 5 -0.28 8 0.14 9 0.14 > 0 > 4 1 5 acceptor 5 5 6 7 8 9 rings 6 6 8 10 11 13 15 rings 6 7 9 12 14 16 17 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0008086500000001 > 389415 > 20499 > 10062212 137 18410566293023708386 10319926 262 18269533028368232506 10411042 1 17762337311604070315 10498660 4 18409731785178422236 10608611 8 18411697690509632920 10616163 171 18411982472569333854 10967382 1 18338797784549191237 11132069 177 18411695487069987016 11405975 8 18410009931787139010 11578080 2 17202181088315901075 12251169 10 18336262332474081458 12403259 226 18341326790522176080 12969540 114 18116414974432991565 13140716 1 18410293622587140219 13380535 76 18341612551791761119 138480 1 16897364210293108523 14787075 74 17537438800784998058 14790565 3 18196660597040302289 15042514 8 18409452496746123635 15196674 1 18410855477450650660 15442244 35 18265330608420896794 15536298 74 18341332266805646028 16945 1 18338517413453110567 17492 89 18337954592697595386 17804303 29 18411984641769852732 18186145 218 18113330908266516702 200 152 17846772996924479535 20510252 161 18341615978827289601 20645477 56 18335704888726924861 21065198 57 18411136935516342146 21267235 [...truncated...] > 372.04 8.3 3.04 0.62 4.57 0.18 0 -0.95 0 -2.29 0 -0.01 -0.01 0 > 79735 > 2119 > 2 5 10 $$$$ 5280343 Mrv0541 06191410013D 32 34 0 0 0 0 999 V2000 -0.3256 -0.8658 -0.1246 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 2.6650 -0.0692 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4111 1.7247 0.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0405 2.8247 0.0849 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5541 -3.0185 0.0059 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7260 -0.5543 2.0391 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9621 -0.7455 -0.4423 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3363 0.4858 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6894 -0.7456 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 0.2883 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8880 0.0180 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0582 1.5360 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5283 1.7149 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7304 0.5474 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4335 -1.9257 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8256 -1.8685 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6365 -0.1435 0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4724 -0.6343 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5093 -0.0766 -1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0054 -0.3998 0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8783 -0.3325 -1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6263 -0.4943 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 -2.8883 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1602 -0.0715 1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5576 -0.5880 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9395 0.0465 -2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3560 -0.4053 -2.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6675 2.4118 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7963 2.4741 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4988 -2.7937 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6637 -0.3751 1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2712 -1.1700 0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 2 28 1 0 0 0 0 3 14 1 0 0 0 0 3 29 1 0 0 0 0 4 13 2 0 0 0 0 5 16 1 0 0 0 0 5 30 1 0 0 0 0 6 20 1 0 0 0 0 6 31 1 0 0 0 0 7 22 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 17 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 18 2 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 19 21 2 0 0 0 0 19 26 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 27 1 0 0 0 0 M END > 343 > 302.2357 > C15H10O7 > 5280343 > 6 > 2 3 4 1 > 32 1 -0.16 10 0.05 11 0.03 12 0.09 13 0.47 14 0.08 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.08 21 -0.15 22 0.08 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 3 -0.53 30 0.45 31 0.45 32 0.45 4 -0.57 5 -0.53 6 -0.53 7 -0.53 8 0.09 9 0.08 > 1 > 10 1 1 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 6 1 8 9 10 12 13 rings 6 11 17 19 20 21 22 rings 6 8 9 14 15 16 18 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 435 > 0050925700000002 > 679013 > 50781 > 10062212 137 18187366532376097179 10319926 262 18198887155530876618 10411042 1 18267306624464364199 10616163 171 18411422791027885687 11045977 3 17988636389587437640 11046707 91 18409731781088721831 11132069 177 18342179934140791333 11370993 144 16773248296511877579 11552529 35 14260485002790182821 12107183 9 17540809500193799274 12236239 1 17821733810620706086 12363563 72 18339368581624426103 12553582 1 18408889555155666595 13140716 1 18340771541661452937 13288520 33 18411422821308590263 13675066 3 17775002409702089546 14386348 63 17846783983788497886 15042514 8 18410580587265310395 15099037 37 18343299271068437565 15196674 1 18411421755945834109 16752209 62 18334289868595986291 16945 1 18411422778686062261 17349148 13 17748826302436736570 17804303 29 18413671322582201833 1813 80 17458069226905034038 18186145 218 12612750207294412564 18222031 100 18270959167125326031 18681886 176 18336270124256880678 19141452 34 17775287205258622471 200 152 16660645137605500828 20028 [...truncated...] > 411.66 10.99 2.34 1.06 6.01 0.56 0.11 -4.89 0.67 -3.56 0.02 1.76 -0.17 -0.17 > 923873 > 216 > 2 5 10 $$$$ 5280373 Mrv0541 06191410013D 33 35 0 0 0 0 999 V2000 -1.5524 2.0354 -0.0481 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6821 -2.6771 0.0219 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2259 -1.8226 0.0175 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 -0.1973 0.2861 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0871 0.6295 -0.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0537 -0.3391 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3228 0.4943 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4489 0.9977 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6151 -0.6620 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7821 0.3127 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0123 -1.3558 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2155 1.7227 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8047 1.3257 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4226 0.2342 1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 0.2192 -1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3678 -1.0253 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7634 0.3125 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8055 0.0629 1.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9135 0.0477 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5509 -0.0304 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6011 -0.2851 -0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3676 2.6355 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1151 2.3672 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8555 0.3044 2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0472 0.2774 -2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1142 -1.8163 -0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2965 0.0027 2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4312 -0.0173 -1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 -2.7878 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6083 -0.1917 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5148 0.6415 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2914 -1.1637 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6620 -0.4163 -0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 29 1 0 0 0 0 3 9 2 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 17 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 15 19 2 0 0 0 0 15 25 1 0 0 0 0 16 17 2 0 0 0 0 16 26 1 0 0 0 0 18 20 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > 344 > 284.2635 > C16H12O5 > 5280373 > 6 > 1 3 2 > 30 1 -0.16 10 0.03 11 0.08 12 -0.07 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.53 20 0.08 21 0.28 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.57 30 0.45 4 -0.36 5 -0.53 6 0.09 7 -0.01 8 0.08 9 0.47 > 2 > 8 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 6 1 6 7 8 9 12 rings 6 10 14 15 18 19 20 rings 6 6 8 11 13 16 17 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 0050927500000001 > 745475 > 40625 > 10 15 17846483860860172098 10062212 137 18260264196310765307 11045977 3 18131345340877475856 11315181 36 17846502547271392112 11524674 6 17060617793782669918 11646440 116 18130797772045785249 11796584 16 18342742918950401486 11963148 33 18335414716743354627 12011746 2 18341606006467245837 12107183 9 17029355182017177344 12236239 1 17676206866615391232 12390115 104 18128542561685811905 12403259 415 18272641334037777840 12403814 3 17385719176144179677 12788726 201 18187642449296368912 13140716 1 18266740362974840601 13288520 33 18412265038398659213 13533116 47 18058446517555319106 13760787 19 17894628162413032651 13862211 1 18410570730363105143 14386348 63 17918277554131095974 15042514 8 18265898137210797963 15196674 1 18338516464481609489 15788980 27 18187366540665266976 15880784 105 16630236013119525783 16988056 13 14800635011090470348 17804303 29 18340484560372995441 17834072 33 18040999553382432868 18681886 176 18334858363964012364 19141452 34 17703788163042942375 1 [...truncated...] > 402.82 13.05 1.64 0.95 8.01 0.42 -0.11 0.75 1.48 -2.1 0.02 1.28 -0.03 0.16 > 895778 > 2145 > 2 5 10 $$$$ 5280443 Mrv0541 06191410013D 30 32 0 0 0 0 999 V2000 -0.0681 0.7800 -0.0476 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1237 -1.8702 0.1093 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7265 -2.9343 0.1829 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3310 2.8645 -0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2534 0.6490 -0.0391 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0651 -0.6003 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4328 0.6394 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7138 -0.3621 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1664 -0.0973 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2389 -1.8145 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2238 -1.6099 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4593 -0.6835 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1933 1.8062 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5862 1.7275 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2176 0.4853 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0430 -1.0335 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6702 1.0909 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4151 -0.7831 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0423 1.3414 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9148 0.4043 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8368 -2.5001 0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7039 2.7750 -0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3033 0.4227 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6918 -1.9600 -0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0141 1.8350 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0842 -1.5187 -0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4259 2.2675 0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4973 -2.6081 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2737 2.6256 -0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7054 -0.1037 -0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 12 1 0 0 0 0 2 28 1 0 0 0 0 3 10 2 0 0 0 0 4 14 1 0 0 0 0 4 29 1 0 0 0 0 5 20 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 15 2 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 M END > 345 > 270.2369 > C15H10O5 > 5280443 > 6 > 1 > 30 1 -0.16 10 0.47 11 -0.14 12 0.08 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.08 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 3 -0.57 30 0.45 4 -0.53 5 -0.53 6 0.09 7 0.08 8 0.05 9 0.03 > 1 > 8 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 6 1 6 7 8 10 11 rings 6 6 7 12 13 14 15 rings 6 9 16 17 18 19 20 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 57 > 005092BB00000001 > 607436 > 40625 > 10014705 185 18335983090743610973 10319926 262 18339344337187947850 10411042 1 17833271196427205891 10493431 412 18339369544277550625 10498660 4 18336260146151624709 10608611 8 18342173405853837512 10646746 165 18410292501880224548 11315181 36 17967532415338923724 12107183 9 17973996255225508682 12173636 292 18409726227717107541 12236239 1 17458341966376888130 12390115 104 18270696268119625369 12403259 415 18202279234227041088 12500047 106 18411979165633848254 13073987 5 18334573538601782738 13140716 1 17974859676764465403 13544592 145 18269848531875060550 14508225 48 18124582335750861655 14790565 3 17908712730609502257 15042514 8 18192436496683379403 15196674 1 18411138009184468990 15375358 24 18272089392275024390 17844677 252 18338524131077601056 18186145 218 18201727210401115800 200 152 17060622204808618226 20510252 161 18342459253144016673 20645477 56 18410013234284757832 20645477 70 17203058396143606462 21033648 29 18271516554985427096 21065198 57 184116999200353 [...truncated...] > 382.24 10.96 2.41 0.66 9.09 0.24 0 -3.75 0.48 -2.84 -0.06 0.21 -0.01 0.71 > 85639 > 2013 > 2 5 10 $$$$ 5280445 Mrv0541 06191410013D 31 33 0 0 0 0 999 V2000 -0.2476 0.6707 -0.1289 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4428 -1.7292 0.2401 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1088 -2.9245 0.3293 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3876 2.9868 -0.3183 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4517 2.1826 0.8060 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0583 0.1621 -0.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3175 -0.5858 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6176 0.6095 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4699 -0.5085 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9345 -0.3294 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5600 -1.8398 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 -1.7204 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7139 -0.5884 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3122 1.8125 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5158 0.8539 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7071 1.8143 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4062 0.6165 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7454 -1.3423 -0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8994 1.0230 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1289 -1.1731 -0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7059 0.0095 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4747 -2.6391 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7701 2.7469 -0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9060 1.6535 0.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4935 0.6166 -0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3332 -2.2689 -0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7454 -1.9687 -1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8582 -2.4983 0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3420 2.8036 -0.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4164 2.1272 0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4514 -0.6393 -0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 13 1 0 0 0 0 2 28 1 0 0 0 0 3 11 2 0 0 0 0 4 16 1 0 0 0 0 4 29 1 0 0 0 0 5 19 1 0 0 0 0 5 30 1 0 0 0 0 6 21 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 M END > 346 > 286.2363 > C15H10O6 > 5280445 > 6 > 1 4 5 2 3 6 > 31 1 -0.16 10 0.03 11 0.47 12 -0.14 13 0.08 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.08 2 -0.53 20 -0.15 21 0.08 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 3 -0.57 30 0.45 31 0.45 4 -0.53 5 -0.53 6 -0.53 7 0.09 8 0.08 9 0.05 > 1 > 9 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 6 1 7 8 9 11 12 rings 6 10 15 18 19 20 21 rings 6 7 8 13 14 16 17 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 162 > 005092BD00000001 > 629346 > 45705 > 10319926 262 18338220631946148362 10411042 1 17904486551842160651 10498660 4 18335696096813156637 10608611 8 18413387661625185128 10646746 165 18409166601983931430 11405975 8 18339923710320751066 11595378 159 17313656071225698436 12107183 9 17901094227556776866 12173636 292 18336543829078635781 12236239 1 17313103068727426734 12390115 104 18269851834699772553 12403259 415 18272930548756273160 12500047 106 18410854352258877006 12507560 40 18341612650749926244 12596602 18 16226058820067470680 13140716 1 17974016347161718235 13544592 145 18269002998748492134 14790565 3 17980769238194816601 15042514 8 18191311683514006523 15196674 1 18410856542470469902 15375358 24 18342739611250122414 15961568 22 18042124435382929948 17844677 252 18410863187070122744 18186145 218 18200882772549100160 200 152 17203330009316151082 20510252 161 18413672413735737553 20645477 56 18408606941764507773 20645477 70 17346045480878436734 21033648 29 18271515455484303296 21065198 57 1841113695712849 [...truncated...] > 396.95 11.3 2.56 0.69 7.23 0.13 0 3.79 -0.35 -2.36 0.14 0.24 0.02 1.15 > 890446 > 2087 > 2 5 10 $$$$ 5280489 Mrv0541 06191410013D 96 97 0 0 0 0 999 V2000 -12.8901 -0.8145 -0.5076 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8997 0.4410 0.6411 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.2559 -0.0801 -0.4187 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9687 -0.5754 1.1283 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.1325 1.4021 -0.7232 C 0 0 2 0 0 0 0 0 0 0 0 0 14.2584 -1.6458 0.0914 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.7656 -0.0110 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7051 -0.2704 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1937 2.0628 0.2749 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9914 -2.4292 -0.2171 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.9254 1.2838 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7507 -1.5779 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5294 -1.0270 -1.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1074 -2.1999 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5556 1.4186 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4673 1.2391 1.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5162 -0.7258 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5386 0.5604 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9033 2.1251 1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6162 -2.3640 -1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3101 -0.1674 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2794 0.1212 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0143 -0.8203 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0576 0.8903 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0214 -2.2597 0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2067 2.3079 -0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8238 -0.2163 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8152 0.3903 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4906 -0.7696 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5378 1.0456 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3789 -0.0528 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3476 0.4561 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9988 -0.5222 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0244 1.0661 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7772 -1.9381 0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9783 2.4996 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9244 0.2540 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9379 0.3050 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 -0.0913 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5427 0.6895 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9809 -0.5336 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6780 -0.1942 0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9007 -0.0578 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6261 -1.0679 2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1180 1.8792 -0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7657 1.5561 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0309 -2.3289 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6555 -1.1947 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9377 3.0589 -0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7245 2.2123 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1799 -3.0184 -1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7999 -3.1441 0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3418 -1.5315 -2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6340 -1.6498 -2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3301 -0.0788 -2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2784 -2.8883 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0093 -2.6823 -0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2289 -2.1122 1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8973 2.2601 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8132 0.9231 -1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4766 1.8465 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3367 1.6674 2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9395 0.5977 2.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8023 2.0723 1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5940 -1.7437 0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7350 1.5667 -0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4085 2.7969 1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3430 2.7487 0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2131 1.5415 1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0172 -2.8518 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0083 -3.1587 -1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9808 -1.7688 -1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2338 0.8426 -0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0889 -0.8649 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0523 -2.7392 0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5673 -2.8803 0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5251 -2.3381 1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7409 2.9103 -0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2876 2.8471 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7877 2.3189 -1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8440 0.8237 -0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7362 -0.6420 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3867 -1.7974 0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5437 2.0792 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4832 0.9825 -0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3471 -0.5839 0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2750 -2.0922 1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2048 -2.6440 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7457 -2.2497 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4831 3.1529 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9677 2.8941 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4696 2.6034 -1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1061 1.2785 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0859 -0.7259 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2764 -1.1040 0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 1.7091 -0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 5 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 6 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 9 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 10 1 0 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 7 11 2 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 12 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 15 59 1 0 0 0 0 15 60 1 0 0 0 0 15 61 1 0 0 0 0 16 62 1 0 0 0 0 16 63 1 0 0 0 0 16 64 1 0 0 0 0 17 21 2 0 0 0 0 17 65 1 0 0 0 0 18 22 2 0 0 0 0 18 66 1 0 0 0 0 19 67 1 0 0 0 0 19 68 1 0 0 0 0 19 69 1 0 0 0 0 20 70 1 0 0 0 0 20 71 1 0 0 0 0 20 72 1 0 0 0 0 21 23 1 0 0 0 0 21 73 1 0 0 0 0 22 24 1 0 0 0 0 22 74 1 0 0 0 0 23 25 1 0 0 0 0 23 27 2 0 0 0 0 24 26 1 0 0 0 0 24 28 2 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 25 77 1 0 0 0 0 26 78 1 0 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 27 29 1 0 0 0 0 27 81 1 0 0 0 0 28 30 1 0 0 0 0 28 82 1 0 0 0 0 29 31 2 0 0 0 0 29 83 1 0 0 0 0 30 32 2 0 0 0 0 30 84 1 0 0 0 0 31 33 1 0 0 0 0 31 85 1 0 0 0 0 32 34 1 0 0 0 0 32 86 1 0 0 0 0 33 35 1 0 0 0 0 33 37 2 0 0 0 0 34 36 1 0 0 0 0 34 38 2 0 0 0 0 35 87 1 0 0 0 0 35 88 1 0 0 0 0 35 89 1 0 0 0 0 36 90 1 0 0 0 0 36 91 1 0 0 0 0 36 92 1 0 0 0 0 37 39 1 0 0 0 0 37 93 1 0 0 0 0 38 40 1 0 0 0 0 38 94 1 0 0 0 0 39 40 2 0 0 0 0 39 95 1 0 0 0 0 40 96 1 0 0 0 0 M END > 347 > 536.8726 > C40H56 > 5280489 > 12 > 1 28 7 40 17 35 41 14 3 16 36 15 19 4 45 46 9 18 34 43 20 21 27 32 48 38 44 37 11 30 6 47 12 29 24 25 42 2 33 39 23 26 5 10 31 22 8 13 > 46 1 0.14 10 0.14 11 -0.28 12 -0.28 17 -0.15 18 -0.15 19 0.14 2 0.14 20 0.14 21 -0.15 22 -0.15 23 -0.14 24 -0.14 25 0.14 26 0.14 27 -0.15 28 -0.15 29 -0.15 30 -0.15 31 -0.15 32 -0.15 33 -0.14 34 -0.14 35 0.14 36 0.14 37 -0.15 38 -0.15 39 -0.15 40 -0.15 65 0.15 66 0.15 7 -0.14 73 0.15 74 0.15 8 -0.14 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 9 0.14 93 0.15 94 0.15 95 0.15 96 0.15 > 116 > 8 1 25 hydrophobe 1 26 hydrophobe 1 35 hydrophobe 1 36 hydrophobe 3 1 13 14 hydrophobe 3 2 15 16 hydrophobe 6 1 3 5 7 9 11 rings 6 2 4 6 8 10 12 rings > 40 > 0 > 0 > 9 > 0 > 0 > 1 > 1 > 005092E900000001 > 1073745 > 40601 > 12013929 2 18335422383153138297 12559415 90 18060138726633780057 14251920 1 18335138695693295840 14251920 17 10375870775299229502 15061470 23 18343022207034222081 15274700 256 18131351904611325857 15343295 20 18201720666369187464 15343295 29 18261108566355856085 16728433 110 18273214232005797408 20580484 106 18131350804988421065 21057603 130 12103842355572574833 22082593 10 17418377991599697928 23581129 1 18409448098129516901 3092352 35 18409730695396029903 3991529 128 11025796500682120577 54131252 152 17989205976584578239 57828716 42 11167938066256400645 9663363 56 16702023084157593288 > 823.18 96.17 2.28 1.06 3.29 0.23 0.02 10.93 1.86 -0.93 -0.09 0.07 -0.07 -0.22 > 1665583 > 4779 > 2 5 10 $$$$ 5280863 Mrv0541 06191410013D 31 33 0 0 0 0 999 V2000 -0.1128 -0.8909 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9956 2.6247 -0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1670 1.7646 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7783 2.8281 -0.0053 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3756 -2.9789 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1825 -0.8694 -0.0053 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1071 0.4928 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4764 -0.7494 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6707 0.2523 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2811 1.7099 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1879 1.5082 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1150 -0.0408 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5018 0.5761 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2377 -1.9185 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6304 -1.8396 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2610 -0.5947 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8040 -0.1705 1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7935 -0.1896 -1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1709 -0.4487 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1603 -0.4681 -1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8490 -0.5974 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7487 -2.8895 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3467 -0.5315 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2887 -0.0578 2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2701 -0.0920 -2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6958 -0.5474 2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6831 -0.5832 -2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9285 2.3567 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5413 2.5050 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3183 -2.7393 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4954 -0.9249 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 2 28 1 0 0 0 0 3 13 1 0 0 0 0 3 29 1 0 0 0 0 4 10 2 0 0 0 0 5 15 1 0 0 0 0 5 30 1 0 0 0 0 6 21 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 18 20 2 0 0 0 0 18 25 1 0 0 0 0 19 21 2 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 M END > 348 > 286.2363 > C15H10O6 > 5280863 > 6 > 1 > 31 1 -0.16 10 0.47 11 0.09 12 0.03 13 0.08 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 0.08 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 3 -0.53 30 0.45 31 0.45 4 -0.57 5 -0.53 6 -0.53 7 0.09 8 0.08 9 0.05 > 1 > 9 1 1 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 6 1 7 8 9 10 11 rings 6 12 17 18 19 20 21 rings 6 7 8 13 14 15 16 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 126 > 0050945F00000001 > 636634 > 45701 > 10062212 137 18259704501815817475 10319926 262 18198039440708472114 10411042 1 18266459996136868551 10493431 412 18054800477274442545 10616163 171 18411139112664406262 11046707 91 18409730677123910171 11370993 144 16916517955761329203 11543360 7 15719391793172269227 12107183 9 17541371342140675274 12236239 1 17749392534061481470 12363563 72 18339086002704009255 12553582 1 18335417984827221099 13140716 1 18340488962783208193 13288520 33 18410856568303811111 13675066 3 17917989503163926634 13862211 1 18411135875018635839 14386348 63 17917994953962754494 14790565 3 17907586822313171969 15042514 8 18410016533441990531 15196674 1 18410575127634143204 15536298 74 18268991053969707425 16752209 62 18261663818488179675 16945 1 18410573947008695237 17492 89 17979916334999118719 17804303 29 18413387644160661329 18222031 100 18270674402272329287 19141452 34 17846780749752405951 200 152 16588024589466838308 20028762 73 17985829461378751375 21033648 29 17203314598809963442 21065201 [...truncated...] > 396.95 10.55 2.4 0.89 7.48 0.59 0 -4.96 0.01 -3.3 -0.01 1.05 -0.1 0.01 > 889871 > 2089 > 2 5 10 $$$$ 5280961 Mrv0541 06191410012D 30 32 0 0 0 0 999 V2000 5.6654 1.1780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1078 -1.3255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 -1.2970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5777 1.1980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0929 -1.7095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3798 -0.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9508 -0.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3798 0.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 -0.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 -0.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1173 -0.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9508 0.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1173 1.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8648 -0.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8648 0.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5219 -0.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2364 -1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -0.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5219 -1.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 1.0213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1114 1.7181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3068 -0.3341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5219 0.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6794 -1.5527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 -0.2162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5219 -2.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5478 -1.5864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5757 1.7095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.4537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 28 1 0 0 0 0 3 9 2 0 0 0 0 4 15 1 0 0 0 0 4 29 1 0 0 0 0 5 20 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 M END > 349 > 270.2369 > C15H10O5 > 5280961 > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 24 > 1 5 255 $$$$ 5281576 Mrv0541 06191410013D 45 46 0 0 1 0 999 V2000 -0.0645 1.7024 0.7408 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4099 -0.8965 0.6375 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6409 2.0999 -1.4603 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4048 2.0501 -1.0723 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9110 -2.2344 0.3052 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3497 1.9516 0.5516 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5531 1.4491 -0.8833 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0062 2.6734 0.7368 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8709 0.7007 -1.0599 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0950 -1.7642 -1.1967 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8342 -0.6785 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7769 -3.0068 -0.3650 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9569 3.3754 2.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7754 -2.7814 0.7750 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8027 0.4834 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4212 -2.3237 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5268 -0.7926 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7734 1.5165 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1823 -1.2224 0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1058 0.8233 -0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5962 -1.6928 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8938 -1.3438 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1473 -0.0885 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4018 1.1020 1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1713 2.6336 0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5465 2.3108 -1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7215 0.8041 -1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8547 3.4220 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7056 1.2659 -0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0924 0.5720 -2.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1753 -1.3508 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7400 -2.0520 -2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -3.4089 0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3842 -3.7813 -1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 4.1373 2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 3.8574 2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0766 2.6585 2.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1939 -2.0801 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 -3.7325 1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0776 -2.9459 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3138 -0.6123 1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 -2.6811 0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1555 0.1877 -0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6266 2.6291 -1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7374 -1.8293 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 2 11 2 0 0 0 0 3 18 2 0 0 0 0 4 20 1 0 0 0 0 4 44 1 0 0 0 0 5 22 1 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 16 19 2 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 19 41 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 23 43 1 0 0 0 0 M END > 350 > 318.3643 > C18H22O5 > 5281576 > 6 > 1 > 25 1 -0.43 10 0.06 11 0.45 14 0.14 15 0.09 16 -0.29 17 0.03 18 0.63 19 -0.18 2 -0.57 20 0.08 21 -0.15 22 0.08 23 -0.15 3 -0.57 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.15 44 0.45 45 0.45 5 -0.53 8 0.28 9 0.06 > 16 > 5 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 15 17 20 21 22 23 rings > 23 > 1 > 0 > 1 > 0 > 0 > 1 > 36 > 0050972800000001 > 527508 > 25371 > 1100329 8 17836368142445434529 11112241 14 17272823619695412128 11370993 70 18188494708737088852 11578080 2 14332580929590835105 12166972 35 17967541134254916942 12506688 2 18413110550235260764 12596599 1 17985845738887174774 12788726 201 17627795210409520640 13140716 1 18196088841738688506 13402501 40 18337391659902054306 13533116 47 18057612169113770835 14251757 17 18262796263740525957 14787075 74 18337116764572934030 14790565 3 17617660951997319285 14866123 147 17552088289917708624 14931854 50 18336837390072452670 15196674 1 18334577932310907478 15322687 12 17176570971503756757 17492 54 17970364791730804812 19591789 44 18336827614626795787 19930381 70 18412548695271912982 20028762 73 17044864283739376231 20600515 1 17686304639264777658 20691752 17 17022901237845706993 20715895 44 17682103388255643317 20832881 197 18272097114367915817 20905425 154 18409450249971605006 22182313 1 18115008806593250231 23227448 37 18189050885400438367 23352939 185 18342463629942850051 [...truncated...] > 443.98 7.96 3.98 1.26 2.99 0.57 -0.14 -3.54 1.66 -1.72 -1.23 -0.47 0.81 1.06 > 922458 > 2504 > 2 5 10 $$$$ 5281607 Mrv0541 06191410013D 29 31 0 0 0 0 999 V2000 0.2347 -0.8220 0.0512 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7341 1.9557 -0.1152 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3041 2.9429 -0.1858 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0926 -2.7696 0.1975 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7171 0.6210 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1247 -0.6381 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 0.2944 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 1.8082 -0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -0.0164 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1080 0.7486 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6029 1.5571 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9221 -1.7800 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3118 -1.6570 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9032 -0.3954 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4015 0.8918 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 -1.2202 -0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7650 0.5981 0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 -1.5141 -0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2275 -0.6049 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2442 2.4272 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4639 -2.7639 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9864 -0.2982 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0795 1.8293 0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2844 -1.9432 -0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4665 1.3035 0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6871 -2.4498 -0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2890 -0.8339 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0844 2.6733 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0272 -2.5008 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 10 1 0 0 0 0 2 28 1 0 0 0 0 3 8 2 0 0 0 0 4 13 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 2 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 11 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 18 2 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 M END > 351 > 254.2375 > C15H10O4 > 5281607 > 6 > 1 > 29 1 -0.16 10 0.08 11 -0.14 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 3 -0.57 4 -0.53 5 0.09 6 0.08 7 0.05 8 0.47 9 0.03 > 1 > 7 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 6 1 5 6 7 8 11 rings 6 5 6 10 12 13 14 rings 6 9 15 16 17 18 19 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 0050974700000001 > 586802 > 3555 > 10319926 262 18268127809494919170 10411042 1 18265615579738713891 10493431 412 18197507221146397953 10608611 8 18342171134064233104 10616163 171 18411420583546564262 11132069 177 18409449163297457936 11552529 35 17632292436352682015 12032990 46 18410295851770216003 12236239 1 17458347408211182968 12403259 226 18412821387472877168 13140716 1 18411706521194677761 13214271 11 18343016692438145285 13288520 33 18410857667820642214 13296908 3 18411982472727089118 13675066 3 18273492390518142728 14790565 3 17835527016235198305 14866123 147 16905542407924379514 15042514 8 18408611353328975545 15196674 1 18411136944106257192 15219456 202 18273213084594875086 15352361 1 18338516451385899415 15375358 24 18271805692352254134 17492 89 18409448060024340482 17804303 29 18412829079284446544 17834074 16 18342458115019991270 1813 80 17603588547200830588 18186145 218 15864357977667883748 19141452 34 18272937150226625303 200 152 17418085499329608732 20281475 54 18410863191143420508 20510 [...truncated...] > 367.53 9.79 2.47 0.67 6.66 0.28 0 -3.3 0.48 -2.43 -0.1 0.26 -0.02 0.74 > 822826 > 1933 > 2 5 10 $$$$ 5281707 Mrv0541 06191410013D 28 31 0 0 0 0 999 V2000 0.7057 1.3964 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6776 -1.9204 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2478 -3.1990 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5353 1.4404 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7287 0.6583 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4932 -0.8547 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1540 0.3549 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 -0.5523 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5763 0.5411 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9570 0.8432 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3278 -0.6445 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2652 -2.0862 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0766 -1.2887 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2306 1.7691 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1549 1.5561 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7184 -0.6252 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2950 -0.5959 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3308 0.8004 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6286 1.7983 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3676 0.6086 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0686 -2.3745 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6768 2.7035 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1643 2.6402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -1.5502 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2238 -1.1620 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1352 2.7604 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3818 2.4009 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0100 1.5894 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 12 2 0 0 0 0 4 18 1 0 0 0 0 4 27 1 0 0 0 0 5 20 1 0 0 0 0 5 28 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 19 2 0 0 0 0 14 22 1 0 0 0 0 15 18 2 0 0 0 0 15 23 1 0 0 0 0 16 20 2 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 M END > 352 > 268.221 > C15H8O5 > 5281707 > 6 > 1 > 27 1 -0.28 10 0.14 11 0.08 12 0.81 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.23 20 0.08 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.45 28 0.45 3 -0.57 4 -0.53 5 -0.53 6 -0.09 7 0.09 9 0.05 > 0 > 8 1 1 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 1 6 7 8 10 rings 6 2 6 7 9 11 12 rings 6 8 10 13 15 17 18 rings 6 9 11 14 16 19 20 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 005097AB00000001 > 54382 > 40826 > 10608611 8 18341047527458865048 10967382 1 18410855425794836166 11471102 20 18411417280515746844 11578080 2 13684369398544095680 12107183 9 17690279305027203944 12236239 1 17821726165436682688 12390115 104 18200611193536398401 12403259 415 18188771639311437085 12500047 106 18341046428010248474 12592029 89 18335702685097758435 13140716 1 18409726278898122803 13380535 76 18408887308956427011 138480 1 17617940231786714759 14790565 3 18411426085278558977 15042514 8 18120660385853387539 15196674 1 18410856559671645959 15536298 74 18342176635621673846 16945 1 18122344837645313606 18186145 218 18342182115915631980 19591789 44 18338234847554804246 200 152 18060414712446782285 20510252 161 18343867701331933808 20645477 56 18410011078448733960 20645477 70 18200877262401783654 21267235 1 18410864226177700331 21524375 3 18413108351037860447 23366157 5 17898297099639961266 23402539 116 18342731957386136637 23402655 69 18273494572008192300 23558518 356 17683802486182032352 23559900 [...truncated...] > 382.24 9.8 2.33 0.59 0.11 1.19 0 -4.36 0 -0.13 0 0 -0.01 0 > 880369 > 1981 > 2 5 10 $$$$ 5281708 Mrv0541 06191410013D 29 31 0 0 0 0 999 V2000 1.3932 1.8482 -0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0268 -1.9767 -0.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8921 0.3319 0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1172 -0.2120 0.0417 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 -0.5382 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5201 0.3524 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2640 0.7889 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3899 -0.8260 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9846 0.2056 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0484 1.5675 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7693 -1.5780 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 1.0839 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6981 0.1514 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6652 0.1189 1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 0.0475 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1327 -1.2804 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0859 0.0114 -1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0529 -0.0214 1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7633 -0.0750 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5128 2.4940 -0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 -2.6183 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9635 2.1178 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 0.2162 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1258 0.1580 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8527 -2.0945 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6275 -0.0295 -2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5750 -0.0886 2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3926 -0.5021 0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4433 -0.2312 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 8 2 0 0 0 0 3 15 1 0 0 0 0 3 28 1 0 0 0 0 4 19 1 0 0 0 0 4 29 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 20 1 0 0 0 0 11 16 2 0 0 0 0 11 21 1 0 0 0 0 12 15 2 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 16 25 1 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 M END > 353 > 254.2375 > C15H10O4 > 5281708 > 6 > 1 2 > 29 1 -0.16 10 -0.07 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 3 -0.53 4 -0.53 5 0.09 6 -0.01 7 0.08 8 0.47 9 0.03 > 1 > 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 6 1 5 6 7 8 10 rings 6 5 7 11 12 15 16 rings 6 9 13 14 17 18 19 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 005097AC00000001 > 575514 > 3555 > 10 15 17968370256633239680 11287383 113 17022626398614723756 11471102 20 18409729564964653404 11796584 16 16370724812013326466 12107183 9 17053603811471863155 12236239 1 17775567537720803681 12403259 415 18334283284374510229 13140716 1 18194681690836778864 13760787 5 18412263939040051324 13862211 1 18410852136419917954 14386348 63 17894633656034627371 14573314 32 16877939408499587267 15196674 1 18338797797719066156 15788980 27 17167865274551991211 15848702 151 17917437462422305663 1813 80 18270977755722749436 19489759 90 16153425039091981463 200 152 18343861109147672457 20279233 1 17749113283366231387 20645477 70 18335699395316417398 21033648 29 18114727300634338365 21267235 1 18411705349016563998 21641784 216 18042423369285531164 23175994 123 18114186337061532429 23402539 116 17489867137334273476 23536379 177 15913334580866259950 23557571 272 16877938313288254229 23559900 14 16877941590638528986 26918003 58 18259706704854394289 2871803 45 18187928335610082826 33824 2 [...truncated...] > 367.53 11.5 1.43 0.92 2.35 0.08 0.01 0.64 0.19 -1.32 -0.02 1.1 -0.01 0.03 > 821631 > 1942 > 2 5 10 $$$$ 5281873 Mrv0541 06191410013D 50 52 0 0 1 0 999 V2000 3.4119 0.3349 -1.6501 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3582 1.3530 -0.0245 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3908 -0.3319 1.3601 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1594 1.4097 1.7908 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2689 -1.6940 0.5318 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1536 -3.9975 0.7012 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5129 2.9393 -0.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5460 -3.1841 -1.5013 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5844 -2.8367 -0.7038 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4069 -1.4991 -0.0473 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8413 -2.7285 0.5891 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7889 -3.1785 -1.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9582 -3.4182 -0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5317 -0.8420 0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6344 -2.8939 0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4531 -0.0408 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7014 -1.7558 0.5490 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5781 0.5940 0.7882 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2701 -0.3773 0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1704 -2.5603 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6173 0.6487 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4551 -0.1140 1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1497 1.9379 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9873 1.1753 1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3346 2.2013 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1401 3.0415 -0.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5911 2.9321 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3533 3.2505 -1.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7916 3.0351 0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0295 3.3535 -1.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6020 3.2457 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7328 -0.8044 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3344 -3.1238 1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3755 -2.9887 -2.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5113 -4.2380 -1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1282 -2.5868 -2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 -4.4884 -0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5785 -2.9397 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 -3.3324 0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6258 -1.0134 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9889 -2.2514 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7138 0.4321 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9752 -0.9041 1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9101 1.3805 1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7538 3.2037 0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2019 2.7912 1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7973 3.3340 -2.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2377 2.9556 1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6606 3.5180 -2.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6782 3.3302 -0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 4 18 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 6 15 2 0 0 0 0 7 23 1 0 0 0 0 7 26 1 0 0 0 0 8 20 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 2 0 0 0 0 14 40 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 46 1 0 0 0 0 28 30 2 0 0 0 0 28 47 1 0 0 0 0 29 31 2 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > 354 > 449.85 > C23H19ClF3NO3 > 5281873 > 14 > 1 228 79 95 175 113 235 209 236 108 285 35 143 8 233 157 47 340 153 125 213 41 251 136 154 166 66 105 250 40 37 200 188 131 138 97 303 222 232 102 261 71 211 227 83 328 128 114 291 293 87 130 101 224 309 115 70 142 2 318 242 225 205 68 344 169 56 133 91 258 22 65 73 276 289 226 310 170 7 139 45 174 93 354 327 196 286 168 198 206 204 353 135 90 144 283 99 6 38 352 238 218 341 260 25 323 124 24 292 319 13 156 112 316 240 52 120 173 195 10 288 152 364 134 305 67 150 50 287 237 107 241 355 295 177 94 122 317 109 31 165 98 248 85 36 359 61 32 245 234 86 217 172 167 360 106 14 239 255 307 77 69 347 119 231 187 164 110 301 72 132 103 116 53 313 158 202 75 311 247 306 5 64 46 279 44 298 123 262 275 246 88 361 346 147 39 179 48 215 4 89 16 315 272 171 19 281 186 27 149 356 20 219 216 193 51 185 81 126 221 338 326 337 57 212 256 58 82 254 334 146 220 60 141 178 151 208 324 162 33 282 257 335 265 321 161 34 18 9 28 332 43 244 290 117 358 11 230 264 266 118 23 15 201 80 203 59 63 [...truncated...] > 42 1 -0.14 10 -0.06 11 -0.1 12 0.09 13 0.09 14 -0.19 15 0.72 17 0.62 18 1.16 19 -0.14 2 -0.34 20 0.36 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 0.1 33 0.1 4 -0.34 40 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 50 0.15 6 -0.57 7 -0.17 8 -0.56 9 -0.19 > 86 > 6 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 9 12 13 hydrophobe 6 19 21 22 23 24 25 rings 6 26 27 28 29 30 31 rings > 31 > 0 > 3 > 1 > 0 > 0 > 1 > 1 > 0050985100000001 > 78599 > 30447 > 10670039 82 18335151924925940630 10675989 125 14740690474298351895 10721379 63 14963319532908876030 11112241 14 17559652066629070193 11513181 2 18057617662134181134 12422481 6 18337103463206768856 12553582 1 18335147492024033069 13122387 1 16319778614074870924 13140716 1 18265902543277200329 13402501 40 18337954489216804360 13561361 72 18335698279020026888 14117953 113 18262520264931819596 15297060 5 18198646452589308120 15840311 113 17555471531249336401 19930381 70 18120097187102469305 20764821 26 18119822545060075989 21796203 349 17827118174443859368 22113638 7 18335143119599613045 23536364 44 16902449472719927294 23559900 14 17757834429014218180 238918 7 18270952463171844330 25265897 201 17416715525337943423 3027735 51 17979068620661257471 35225 105 17541089866794712575 463206 1 18267870673728745361 474144 1 17605575416336595964 59755656 215 18268716000733910902 6287921 2 18341336694589854793 > 595.43 9.11 6.06 1.52 1.81 0.84 0.37 -1.57 -3.19 -0.46 1.91 0.57 -0.19 0.36 > 1271302 > 3324 > 2 5 10 $$$$ 5282363 Mrv0541 06191410013D 28 29 0 0 0 0 999 V2000 6.0141 -0.3049 0.0199 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0116 0.3056 0.0199 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9058 0.2847 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9225 -0.2828 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4661 0.4913 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4639 -0.4928 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -0.9401 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4347 0.9394 -0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7546 1.3116 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7528 -1.3121 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8182 -1.1381 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8155 1.1380 -0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1354 1.1136 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1334 -1.1135 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6672 -0.1113 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6647 0.1115 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 1.5347 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1663 -1.5376 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8194 -1.7611 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8143 1.7579 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3591 2.2728 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3546 -2.2718 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2209 -2.0952 -0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2177 2.0952 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 1.9171 0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7900 -1.9167 0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2052 -1.2073 -0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2023 1.2082 -0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 27 1 0 0 0 0 2 16 1 0 0 0 0 2 28 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 20 1 0 0 0 0 9 13 2 0 0 0 0 9 21 1 0 0 0 0 10 14 2 0 0 0 0 10 22 1 0 0 0 0 11 15 2 0 0 0 0 11 23 1 0 0 0 0 12 16 2 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 M END > 355 > 212.2439 > C14H12O2 > 5282363 > 6 > 1 > 28 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 0.08 17 0.15 18 0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.45 28 0.45 3 0.03 4 0.03 5 -0.18 6 -0.18 7 -0.15 8 -0.15 9 -0.15 > 2 > 4 1 1 donor 1 2 donor 6 3 7 9 11 13 15 rings 6 4 8 10 12 14 16 rings > 16 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 00509A3B00000001 > 475104 > 20297 > 11287383 113 18409450314538402568 11471102 20 18273495680668871688 12107183 9 17690280408807113474 13081056 2 18410571794771248021 13533116 47 15267067991304843846 13675066 3 18410574028101124146 14123238 8 18410575084663078990 14341114 176 18409453608683671832 15042514 8 18116158951585730283 15196674 1 18338799017141469201 15242439 84 18410292510174740488 15375358 24 18412547612850314694 17834072 33 18131348647896558166 17834076 25 14764346037366921900 17844677 252 18409455790453464933 18186145 218 17749663073386909228 19141452 34 18412263973758648255 19433438 28 18335137613461952633 200 152 17632574942258154513 20279233 1 18412552010896695919 20645477 56 18334011688254596653 20645477 70 18059296461602680110 21065198 57 18410855490192932922 21267235 1 18410019835591326570 2297311 6 18261399931397290981 23402539 116 18413101780196554479 23402655 69 18201720665261249300 23557571 272 18187083918795476556 23559900 14 18410852191732078200 26918003 58 18272370884120328922 [...truncated...] > 317.53 13.14 1.32 0.69 0.03 0 0 0 -0.34 0 -0.03 0 0 0.78 > 685515 > 1754 > 2 5 10 $$$$ 5284378 Mrv0541 06191410013D 38 39 0 0 0 0 999 V2000 2.4762 -2.2616 -0.1727 S 0 0 2 0 0 0 0 0 0 0 0 0 -2.4344 2.2549 0.0765 S 0 0 2 0 0 0 0 0 0 0 0 0 1.6554 -2.5589 1.2076 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5892 2.4623 -1.3055 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5557 -2.4856 -1.2753 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7471 -2.9621 -0.1069 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6748 2.9995 -0.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5417 2.4958 1.1969 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8440 1.5816 0.3055 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8767 -1.5381 -0.2476 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8484 0.4199 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8809 -0.4340 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8424 -0.5482 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8363 0.5492 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4498 0.0623 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 -0.0914 0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1693 -0.1625 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1685 0.1814 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1814 1.7737 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2266 -1.7775 0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5023 1.1912 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5299 -1.1658 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5083 2.1592 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5588 -2.1451 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1472 -0.0591 -1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1653 0.0310 1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9617 -0.8966 0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9419 0.9263 -0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4200 2.5424 -0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4836 -2.5539 0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7552 3.2173 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8277 -3.1982 0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0853 2.5631 0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5656 0.8809 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1389 -2.5147 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5819 -0.8291 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6933 -2.3538 1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0740 2.2421 -2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 7 2 0 0 0 0 2 8 2 0 0 0 0 2 14 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 9 21 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 22 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 21 2 0 0 0 0 17 27 1 0 0 0 0 18 22 2 0 0 0 0 18 28 1 0 0 0 0 19 23 2 0 0 0 0 19 29 1 0 0 0 0 20 24 2 0 0 0 0 20 30 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 M END > 356 > 370.401 > C14H14N2O6S2 > 5284378 > 8 > 1 3 4 5 2 > 38 1 1.49 10 -0.9 11 0.03 12 0.03 13 -0.01 14 -0.01 15 -0.18 16 -0.18 17 -0.15 18 -0.15 19 -0.15 2 1.49 20 -0.15 21 0.1 22 0.1 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.68 30 0.15 31 0.15 32 0.15 33 0.4 34 0.4 35 0.4 36 0.4 37 0.5 38 0.5 4 -0.68 5 -0.65 6 -0.65 7 -0.65 8 -0.65 9 -0.9 > 4 > 14 1 10 cation 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 4 1 3 5 6 anion 4 2 4 7 8 anion 6 11 13 17 19 21 23 rings 6 12 14 18 20 22 24 rings > 24 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0050A21A00000001 > 787956 > 7116 > 10090160 65 18262795305968048350 10366900 7 18339366373900245544 10616163 171 18412266155116562431 10906281 52 18043550475586968333 11370993 70 18409447020351500418 11405975 8 18267869371725654121 11578080 2 17096630016617491654 12107183 9 17906170650845057640 12403260 363 18262514909513568432 12633257 1 18050852117437071840 12788726 201 18408598176216246747 13140716 1 17978794841216174369 13583140 156 17917134053243000736 14178342 30 18337945702209640832 14223421 5 18410576158499874574 14466204 15 18411411826752034224 14790565 3 18264497355244767988 15196674 1 18410856520990365161 15442244 35 18266461992795105138 17349148 13 17895474833674285756 17492 89 18340487764171223959 18681886 176 18339921645164720304 200 152 18342455984515739405 20645477 70 18412827979852252094 20691752 17 17168151074719089506 21267235 1 18338244854707018215 21673915 165 18409167727202046454 221490 88 18338243678282007770 22393880 68 18341060610066184790 23402539 116 18264201585893403991 2355 [...truncated...] > 456.43 10.83 3.55 0.84 0.13 0.01 -0.02 0.08 0.08 -0.08 -0.05 0 0.01 0.2 > 958905 > 2572 > 2 5 10 $$$$ 5284469 Mrv0541 06191410013D 26 27 0 0 1 0 999 V2000 -0.2918 2.2796 -1.4905 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9805 -2.5509 -0.0119 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3731 -1.0343 -2.6041 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6465 0.3781 -1.7036 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1784 2.5743 0.6133 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 -0.5531 2.8643 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6635 2.1982 0.7788 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5172 -1.2083 -0.3900 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1184 0.8933 -0.4738 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1663 0.0729 0.0194 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0448 -1.0613 0.1227 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0260 -0.1922 -1.1653 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9598 1.2753 0.8149 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6437 -0.0724 1.1698 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4604 -1.2421 0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8788 0.6898 1.2501 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2955 -0.1045 -1.0258 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0795 -2.3424 0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 1.6792 1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 -0.0092 1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2464 0.8748 2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6600 0.0460 1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9649 -0.5729 -1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7931 0.8138 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1110 -2.4182 1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5034 -3.2360 1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 18 2 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 M END > 357 > 411.795 > C10H8Cl8 > 5284469 > 6 > 1 7 8 6 5 4 3 2 > 20 1 -0.29 10 0.14 11 0.43 12 0.58 13 0.29 14 0.29 15 -0.28 16 0.29 17 0.29 18 -0.3 2 -0.29 25 0.15 26 0.15 3 -0.29 4 -0.29 5 -0.29 6 -0.29 7 -0.29 8 -0.29 9 0.29 > 28 > 1 7 9 10 11 12 13 14 15 rings > 18 > 0 > 4 > 0 > 0 > 0 > 1 > 1 > 0050A27500000001 > 1036618 > 5074 > 10863032 1 18197793119221335934 10948715 1 17979907534156902753 12423570 1 17185888731200221970 12491281 212 17898039981696488916 13024252 1 12689531337961814232 13132413 78 18124882248446939728 144361 1 18059019504572394239 14817 1 14467757208265186379 15881359 60 17620701350243597729 16945 1 18341337781000367834 20511035 2 17773857732219250067 21524375 3 17844245348663119656 22344851 12 15050628182083308365 229495 10 11882290520896661368 2334 1 18334584507779191439 23419403 2 17556827301050411130 2748010 2 18114733867960541583 528886 8 17899163566362731717 > 385.39 3.73 2.75 2.25 2.18 0.44 -0.05 0.14 0.02 -0.25 -0.21 -1.03 -0.21 -0.19 > 742527 > 2331 > 2 5 10 $$$$ 5284645 Mrv0541 06191410013D 47 48 0 0 1 0 999 V2000 5.1327 -1.1790 0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1394 1.7265 0.6903 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5800 1.9343 -1.5708 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3892 1.9990 -1.1549 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9627 -2.2105 0.3769 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9663 0.7792 -0.7015 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8246 -0.6344 -0.1157 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6634 1.5858 -0.7123 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0527 -1.5813 -1.0468 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2640 2.0889 0.6810 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7293 -2.9419 -0.4112 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8799 2.7530 0.6901 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7125 -2.8858 0.7357 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6770 3.5561 1.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3599 -2.3930 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8125 0.4318 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5527 -0.8296 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7684 1.4388 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2095 -1.2709 0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1119 0.7844 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6366 -1.7043 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9314 -1.3442 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1678 -0.1028 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3468 0.7017 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7372 1.3303 -0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3605 -0.5842 0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8011 2.4569 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8612 0.9933 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6598 -1.7745 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1235 -1.1227 -1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2624 1.2565 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0234 2.8064 1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6525 -3.4065 -0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3427 -3.6050 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7620 3.4268 -0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1041 -2.2838 1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5855 -3.8995 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7608 2.9146 2.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4081 4.3660 2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3282 3.9910 1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5801 -1.1883 -0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1676 -3.0110 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3134 -0.6501 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4709 -2.6803 1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1761 0.1753 -0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5952 2.5545 -1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6198 -3.0221 0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 41 1 0 0 0 0 2 12 1 0 0 0 0 2 18 1 0 0 0 0 3 18 2 0 0 0 0 4 20 1 0 0 0 0 4 46 1 0 0 0 0 5 22 1 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 2 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 19 43 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 23 45 1 0 0 0 0 M END > 358 > 320.3802 > C18H24O5 > 5284645 > 6 > 1 > 24 1 -0.68 12 0.28 13 0.14 15 -0.29 16 0.09 17 0.03 18 0.63 19 -0.18 2 -0.43 20 0.08 21 -0.15 22 0.08 23 -0.15 3 -0.57 4 -0.53 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.45 47 0.45 5 -0.53 7 0.28 > 18 > 6 1 1 acceptor 1 1 donor 1 3 acceptor 1 4 donor 1 5 donor 6 16 17 20 21 22 23 rings > 23 > 2 > 0 > 1 > 0 > 0 > 1 > 12 > 0050A32500000001 > 569454 > 30446 > 1100329 8 17836085568009856625 11112241 14 16986289841619931392 11578080 2 16734366241365874279 12166972 35 17967822613537111974 12403259 226 18337670931286267939 12506688 2 18412827975731104564 12596599 1 17914633677902020662 12788726 201 17627507133988941776 13140716 1 18267582403486064363 13402501 40 18336828697047978282 13533116 47 18056766653224983451 14251757 17 18262232209996353437 14787075 74 18336834185758012246 14790565 3 17545883724776523813 14866123 147 17767415573386001256 14931854 50 18336551491284682350 15196674 1 18334859415888043750 15322687 12 17104511174142344237 19591789 44 18337109089556020683 19930381 70 18413393137471364090 20028762 73 17044582808783771111 20691752 17 17022900138402631537 20715895 44 17609482839964013085 20832881 197 18343306989256920753 20905425 154 18409167675446349782 22182313 1 18041826412212926463 23227448 37 18189331260828617463 23352939 185 18342462530415398027 23557571 272 17910374109985112994 23559900 14 183359787785018 [...truncated...] > 443.98 8.21 4.09 1.18 1.54 0.84 -0.09 -3.84 1.51 -1.8 -1.33 -0.11 0.8 1.1 > 916908 > 2523 > 2 5 10 $$$$ 53036 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 -0.1483 2.5979 -0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3028 2.5159 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0612 -2.9438 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7881 -0.2641 0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7022 -0.1628 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2552 -0.1114 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 -0.1250 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9939 1.0750 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 -1.3400 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8892 -0.1322 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8892 -0.1297 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3881 1.0328 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3150 -1.3819 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0486 -0.1956 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2840 -0.1442 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2840 -0.1417 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9814 -0.1491 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3504 -2.2677 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 -0.1280 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 -0.1235 2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8143 -0.1494 -2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8143 -0.1449 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 16 2 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 M END > 359 > 326.433 > C12H5Cl5 > 53036 > 6 > 1 > 20 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 0.18 14 0.18 15 -0.15 16 -0.15 17 0.18 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 5 -0.18 8 0.18 9 -0.15 > 1 > 2 6 6 8 9 12 13 14 rings 6 7 10 11 15 16 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000CF2C00000001 > 498277 > 10149 > 10411042 1 18122344846636843907 10493431 412 18126013672241667513 11132069 177 18412266108009124117 11315181 36 18113901576750812052 12236239 1 17676487241938029834 12390115 104 18128830638064056369 12500047 106 18340482266406603198 12553582 1 18335698407737722619 13103583 49 17536916439143184107 13140716 1 18267027352758001211 13214271 11 18273491264978495452 13288520 33 18410857655336660438 13538477 17 18186799196849674931 13862211 1 18410572925191795543 14115302 16 17894916273209134967 14386348 63 17846784013705705726 14911166 2 18409724080629078823 15042514 8 18337396053928580331 15219456 202 17775004544611987774 15375462 189 17967810569783656091 15669948 3 18334855013251231051 16752209 62 18335973199860812891 16945 1 18410575098223233511 17804303 29 18341612659313415777 18175812 5 17775000223827395612 18186145 218 15430313685049919122 19049666 15 17702111270065590502 19141452 34 17846501478278534431 200 152 16588019117393634070 20279233 1 17847066588109739158 205 [...truncated...] > 359.2 9.27 2.34 0.96 6.73 0.31 0 -1.37 0 -3.55 0 0.86 -0.05 0 > 733754 > 2001 > 2 5 10 $$$$ 5317742 Mrv0541 06191410013D 48 51 0 0 1 0 999 V2000 -1.5677 -0.7326 -1.5199 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2378 2.2008 1.0697 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 1.7619 -1.8182 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4385 1.5975 1.4472 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3473 -3.6015 1.1681 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6071 1.3450 -0.7936 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3634 0.7066 -1.4473 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1863 0.1470 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2447 2.5191 0.1077 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0842 0.9843 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5615 -0.9931 -0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0934 1.6951 0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1372 0.5018 -1.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2125 0.0483 0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 0.7086 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9297 -2.2612 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0874 1.8833 1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2940 1.3942 0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5952 -1.2236 1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9585 -2.3714 0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6063 0.1970 -1.0353 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9224 -1.2091 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1327 -1.7623 -0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7953 0.5987 2.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3756 -3.1761 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3860 -0.9583 -0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2419 1.0693 -2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9119 3.3825 -0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1276 2.8660 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1559 -0.0449 -2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7176 0.9309 1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0808 2.4819 -2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4310 -3.1417 -0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0678 2.4203 2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3985 -1.3130 1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5467 0.2009 -2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4081 0.8992 -0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0583 -1.8558 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0679 -3.4936 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8846 0.5050 2.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3567 -0.3777 2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4597 0.9183 3.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9369 -3.1875 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9456 -3.7246 -0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4358 -3.7131 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1231 -1.5592 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8251 -0.6734 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2378 -0.0538 -1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 3 32 1 0 0 0 0 4 18 1 0 0 0 0 4 24 1 0 0 0 0 5 20 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 13 30 1 0 0 0 0 14 19 2 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 20 2 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 360 > 354.3964 > C21H22O5 > 5317742 > 8 > 1 15 26 9 21 2 4 20 14 27 16 18 25 5 6 28 10 8 23 24 22 7 11 3 17 12 19 13 > 34 1 -0.36 10 -0.14 11 0.08 12 0.08 13 -0.15 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.08 21 0.28 22 -0.29 23 -0.28 24 0.28 25 0.14 26 0.14 3 -0.68 30 0.15 31 0.15 32 0.4 33 0.15 34 0.15 35 0.15 38 0.15 39 0.45 4 -0.36 5 -0.53 6 0.42 7 0.42 8 -0.14 9 0.28 > 36 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 3 23 25 26 hydrophobe 5 1 6 7 8 11 rings 6 10 12 13 15 17 18 rings 6 2 6 7 9 10 12 rings 6 8 11 14 16 19 20 rings > 26 > 0 > 2 > 0 > 0 > 0 > 1 > 3 > 0051246E00000001 > 89417 > 56215 > 10074138 170 17554889867722122416 10498660 4 8934732101280561702 10928967 22 18343027726304983958 1100329 8 16830954820086858557 11135609 12 18411139151772461680 11552529 35 17343782874563121895 11578080 2 17026252695870699021 117089 54 17826255135036127155 11796584 16 18189049799053325854 12422481 6 16415208827843555208 12549972 3 18129926923606793521 12633257 1 16558750130910721334 12714826 92 18260542368573793573 12760667 363 18411703188400302375 12892183 10 17773324641427083961 13103583 49 17987821681683817219 13140716 1 17560794472305389604 13911852 28 18266182919143755327 13965767 371 13182483026572825712 14251751 18 18335425655913280630 14251764 30 17896619447165581619 14420673 8 18267030465982179742 14739800 52 11167943507283892630 14950920 106 17560812077324186155 15510800 12 18190737725142810683 15575132 122 9294414236711642674 17349148 13 14562794574334632004 1813 80 17823135799462556029 19784866 135 18412832369223886865 20775530 9 18262516008656477011 2355 [...truncated...] > 505.72 11.95 3.25 1.63 11.4 2.07 -0.36 9.88 -1.31 -1.31 -0.94 0.18 -0.46 2.16 > 1114127 > 2725 > 2 5 10 $$$$ 5317750 Mrv0541 06191410013D 33 35 0 0 0 0 999 V2000 0.6763 2.1619 0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7209 -1.5527 -0.3738 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3520 -1.7459 -0.3678 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3021 1.1377 -0.0058 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5844 -0.6511 0.0651 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3572 -0.1441 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0762 0.4915 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6493 1.2067 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 -0.5742 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5175 0.1930 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3906 -1.0736 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9762 1.6360 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7169 -0.6419 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 1.7462 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0094 0.7099 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2541 0.2305 -1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1527 -0.1292 1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6198 -0.0528 -1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5184 -0.4126 1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2521 -0.3745 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2138 -2.1608 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1768 -2.1294 -0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2059 2.6888 0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2842 2.5994 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7756 0.4784 -2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5946 -0.1641 2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1800 -0.0199 -2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0052 -0.6627 2.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8858 0.3754 -0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0347 -2.8303 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4266 -2.7496 1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5940 -1.4047 1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9312 -0.5781 -0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 13 1 0 0 0 0 2 21 1 0 0 0 0 3 9 2 0 0 0 0 4 15 1 0 0 0 0 4 29 1 0 0 0 0 5 20 1 0 0 0 0 5 33 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 14 2 0 0 0 0 8 12 2 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 15 2 0 0 0 0 14 24 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 18 20 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 M END > 361 > 284.2635 > C16H12O5 > 5317750 > 6 > 1 2 3 > 30 1 -0.16 10 0.03 11 -0.15 12 -0.15 13 0.08 14 -0.07 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.28 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.57 33 0.45 4 -0.53 5 -0.53 6 0.09 7 -0.01 8 0.08 9 0.47 > 2 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 1 6 7 8 9 14 rings 6 10 16 17 18 19 20 rings 6 6 8 11 12 13 15 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 0051247600000001 > 737807 > 40625 > 10 15 18115580582747215088 10912923 1 17561083630825683025 11471102 20 18411418427657214700 11796584 16 17022621991725045226 12107183 9 17054453751335123499 12236239 1 17632580457386520145 12616971 3 18060415824658462189 13140716 1 18270959154451537530 13533116 47 18342737403932357450 13544653 18 18408889529127523389 13685833 64 18408327696450947243 13760787 5 18342175570121696404 13862211 1 18412260606056083486 14386348 63 18113339730287526777 14573314 32 17313100834948787495 15196674 1 18411700946042219188 15788980 27 18410008827938280781 17349148 13 18131072631839150299 17844677 252 18261115149222097805 17862501 102 17775567537515094961 1813 80 18200609019966234412 19489759 90 16660360381463576101 200 152 18273494572556909289 20028762 73 18131628980486776607 20645477 70 18409166584915176366 21033648 29 18188474857235008477 21033650 10 15430878683713381732 21065201 7 17022617589663147513 21267235 1 18341055125662232614 21279426 13 18189893128260252477 21641784 216 1 [...truncated...] > 402.82 12.92 1.79 0.94 4.91 0.1 -0.05 -4.42 -0.59 -2.52 -0.18 0.91 -0.12 0 > 893815 > 2154 > 2 5 10 $$$$ 5327 Mrv0541 06191410013D 33 34 0 0 0 0 999 V2000 -0.6325 2.2834 0.1558 S 0 0 1 0 0 0 0 0 0 0 0 0 -1.4523 3.1825 0.9595 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1471 2.7447 -1.1392 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6989 1.7680 1.1202 N 0 0 2 0 0 0 0 0 0 0 0 0 1.3895 -0.4700 1.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1890 0.8394 -0.4554 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7069 -2.7432 -0.6435 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5349 0.8074 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5316 0.4476 0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2595 -0.0122 -1.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4722 0.6454 0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9772 -1.5511 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2526 -0.7317 0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9807 -1.1915 -1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1268 -1.5028 0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9017 -0.2336 -0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9095 -1.4418 -0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0709 -2.7684 1.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7169 -0.0720 -2.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5171 1.7415 2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7583 1.0663 1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4876 0.2470 -1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0255 -1.0021 1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7563 -1.8220 -2.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 -2.2875 -0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0681 -3.0348 2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4115 -2.6627 2.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 -3.5851 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6083 0.9362 -2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7772 -0.2351 -1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3940 -0.7863 -2.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4283 -3.0055 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 -3.3385 -1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 4 11 1 0 0 0 0 4 20 1 0 0 0 0 5 11 1 0 0 0 0 5 15 2 0 0 0 0 6 11 2 0 0 0 0 6 16 1 0 0 0 0 7 12 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 10 14 2 0 0 0 0 10 22 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 362 > 278.33 > C12H14N4O2S > 5327 > 6 > 1 14 4 7 6 16 2 11 5 15 17 9 3 8 10 12 13 > 27 1 1.45 10 -0.15 11 0.82 12 0.1 13 -0.15 14 -0.15 15 0.17 16 0.17 17 -0.15 18 0.14 19 0.14 2 -0.65 20 0.42 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.65 32 0.4 33 0.4 4 -0.76 5 -0.62 6 -0.62 7 -0.9 8 -0.01 9 -0.15 > 3 > 8 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 7 cation 1 7 donor 6 5 6 11 15 16 17 rings 6 8 9 10 12 13 14 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 000014CF00000001 > 4882 > 40613 > 11140007 195 16988580008297187119 11578080 2 18116689890499295044 11725454 13 14563661101028605116 12403259 327 14189027746707645991 12553582 1 18411982477048677139 12596599 1 18059303144334441635 14787075 74 18122913285421085900 15276787 5 14692581995722202918 15279307 12 17975144136484594048 15375462 189 18335425672729068627 16752209 62 18127124165683678313 16945 1 18129660786147972969 17349148 13 17676206837014863714 17492 54 16590288646895946214 18522851 12 18410018719074273395 20291156 8 18341334482681905079 20361792 2 18340194280465174351 20645476 183 17758968021328664188 20645477 70 17836634594196256175 21731516 1 18411974754401826427 232386 152 18053928577242708922 23419403 2 14872609415415224025 23598288 3 18118413842883876593 23598291 2 17610074377472742684 23728640 28 17618481208839931003 238 59 17682672170906663843 49207404 50 9798577821896247975 5845 1 13727105727435163525 7364860 26 17697034004726303753 81228 2 18198039414358743601 90525 40 17976542702115909961 > 363.2 5.88 3.15 1.64 0.35 0.71 -0.22 -3.68 -1.52 -1.38 0.7 0.99 -0.32 -1.5 > 757906 > 2075 > 2 5 10 $$$$ 53309 Mrv0541 06191410013D 40 41 0 0 1 0 999 V2000 1.5965 -0.0630 2.7861 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5469 0.9510 -0.7261 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 -0.7469 1.1578 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 -1.4614 -0.4080 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5838 -2.1730 0.7029 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3813 -3.2820 -1.0496 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4292 1.2013 -0.2156 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6505 -0.1562 -0.1285 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1152 -0.0884 -0.4063 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3201 0.8410 0.5478 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8952 0.9586 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7860 2.1029 -1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4071 1.9747 1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1640 0.8575 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 -2.0871 -1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0839 0.4646 1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5701 1.2786 -0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -3.2885 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4447 0.4935 0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9307 1.3075 -1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8682 0.9150 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0762 -0.8536 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9782 0.2525 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6366 1.8815 0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5484 0.5595 1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9539 0.4640 -1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4097 0.3228 0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4523 1.8998 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8015 2.4919 -1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7103 1.5756 -2.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4140 2.9851 -1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9501 1.4335 1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4057 2.1756 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9050 2.9458 1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8109 -0.9104 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1282 -1.6733 -2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8562 1.6025 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 -4.1324 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1773 0.1875 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2465 1.6412 -2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 21 1 0 0 0 0 3 8 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 18 2 0 0 0 0 6 15 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 10 14 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 M END > 363 > 328.237 > C15H19Cl2N3O > 53309 > 8 > 1 27 9 40 37 33 31 11 28 50 36 42 17 30 10 8 22 49 18 48 46 26 16 24 21 7 6 14 15 4 38 44 41 12 32 47 20 5 13 2 45 19 39 23 25 3 35 43 34 29 > 23 1 -0.18 10 0.14 14 -0.14 15 0.04 16 0.18 17 -0.15 18 0.37 19 -0.15 2 -0.18 20 -0.15 21 0.18 3 -0.68 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 0.31 40 0.15 5 -0.71 6 -0.57 8 0.28 9 0.26 > 5 > 7 1 3 acceptor 1 3 donor 3 4 6 15 cation 3 5 6 18 cation 4 7 11 12 13 hydrophobe 5 4 5 6 15 18 rings 6 14 16 17 19 20 21 rings > 21 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0000D03D00000001 > 586156 > 38314 > 10382601 240 18118978991850088609 107951 10 18187938300151253822 11370993 70 18342179968653478436 12166972 35 12751234822737802984 12236239 1 18040150738589886616 12422481 6 17687995662916947082 12500047 106 18270679883019500308 12592029 89 18334296418257452666 12633257 1 16516229761090386545 12788726 201 17904194076810210898 13257819 101 17386268910288039997 133893 2 18051983515144822283 13583140 156 16732703865784131965 13681431 1 17696194699270672767 14181834 199 17767942278426903103 14251751 93 18336550511599634358 14251764 3 17632285809117482313 15309172 13 18410576197365849561 16752209 62 18195231433365130359 16945 1 18191306180916426018 1813 80 11170197505967657329 18186145 218 17489585688216953265 20645476 183 18261109720472807274 20681677 155 18337109072919288476 21069387 34 14548745040271123220 21524375 3 18411134744982885495 21756936 100 17386292120613358740 22907989 373 18051978313902451855 23402539 116 17704077270187554856 23419403 2 17469658027737809650 [...truncated...] > 415.1 8.03 2.91 1.72 1.78 3.26 -0.92 -6.22 1.32 -0.96 0.83 0.75 0 -0.23 > 850496 > 2438 > 2 5 10 $$$$ 53524 Mrv0541 06191410013D 21 23 0 0 0 0 999 V2000 0.7921 2.9765 -0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0237 -0.3894 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6455 1.4341 0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1102 -1.9207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5530 0.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8618 0.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0983 -0.9830 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0772 -1.2535 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 1.3975 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9813 0.9736 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4662 -1.2501 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3384 -1.8472 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8109 1.1601 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3176 -0.1413 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2624 0.4056 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4351 -0.9805 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8686 2.0528 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8399 -2.2681 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4644 -2.9234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4967 2.0059 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4353 -1.4089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 15 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 M END > 364 > 271.527 > C12H5Cl3O > 53524 > 4 > 1 > 19 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.18 15 0.18 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.28 7 0.14 8 0.14 9 0.18 > 0 > 4 1 4 acceptor 5 4 5 6 7 8 rings 6 5 7 9 11 13 14 rings 6 6 8 10 12 15 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000D11400000001 > 322931 > 20499 > 10062212 137 18411129255745941507 10608611 8 18338514252510194017 10967382 1 18338797805987071975 11132069 177 18411415107367816136 11401426 45 18342734109423194938 11471102 20 18411133598200211157 116883 192 18055079761563883974 12032990 46 18411705395976322094 12251169 10 18410014338407708155 12403259 226 18266173014653095969 13140716 1 18338519741325502305 13380535 76 18411982438462530191 13922767 16 18413386535927132656 14144814 61 18410574010942432043 14325111 11 18410855503178113505 14911166 2 18411981334275802356 15099037 51 18410292488763298701 15196674 1 18410574023948769988 15375462 189 17895467043025591490 15442244 35 18410855494683312880 15536298 74 18271243936626600768 15775835 57 18333734602396819831 16945 1 18122625217178627399 17802600 8 18409442626604919517 17804303 29 18409452513456182540 18186145 218 18408599262368250893 18522853 276 18342175566027176160 193761 8 17834114521565160710 19591789 44 15819892219659350366 200 152 17918268766591215031 2067 [...truncated...] > 329.01 7.75 2.35 0.62 0.52 1.01 0 0.37 0 -0.34 0 0 0.02 0 > 714612 > 1842 > 2 5 10 $$$$ 5353758 Mrv0541 06191410013D 20 19 0 0 0 0 999 V2000 3.3198 -0.0927 0.2662 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5105 0.5985 -0.0242 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5325 -1.4500 0.2287 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7491 0.4929 -0.1192 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6576 -0.1557 0.1448 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7097 0.5982 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 2.0893 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0731 -0.0854 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5908 -0.2377 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0842 -1.7574 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2028 2.3045 -1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6873 2.5255 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1113 2.5660 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6671 1.4947 -0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0331 -1.1662 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5571 0.1361 -1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6374 0.3844 0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 -2.2772 -0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 -1.7129 -1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3963 -2.3271 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 3 9 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > 365 > 162.21 > C5H10N2O2S > 5353758 > 6 > 1 43 32 15 45 38 37 36 26 3 24 27 23 35 16 30 42 39 8 29 14 44 12 40 11 28 25 9 41 33 17 4 19 6 22 34 18 5 20 31 7 21 2 10 13 > 11 1 -0.37 10 0.23 14 0.37 2 -0.09 3 -0.57 4 -0.73 5 -0.51 6 0.53 7 0.06 8 0.3 9 0.78 > 4 > 4 1 10 hydrophobe 1 3 acceptor 1 4 donor 1 5 acceptor > 10 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0051B11E00000001 > 12634 > 20313 > 11062470 55 14405183975906168033 12932764 1 17559116690465090137 14251717 144 18341327816655577382 14252887 29 18342458102283036090 14325111 11 18409447029162747089 14648413 74 18263084486332495808 15477762 27 18412262843897133358 20201158 50 18410856551424700210 20645477 70 18411698794195032383 20871998 22 18269554936627123742 23552423 10 18263081170570081926 3248919 1 18265323074599697721 7364860 26 18341612676525381568 > 187.94 6.62 1.67 0.63 3.94 0.2 0 -1.42 0.21 -1.45 0.16 -0.14 -0.02 0.21 > 335861 > 1236 > 2 5 10 $$$$ 5354198 Mrv0541 06191410013D 25 26 0 0 0 0 999 V2000 -5.1921 0.6122 -0.5102 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7339 0.3009 0.5955 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0852 -0.7651 0.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0852 0.1771 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3158 -0.4531 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9307 1.2897 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5955 -1.0593 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3921 -1.4648 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7004 0.9623 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2736 1.1671 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9384 -1.1819 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6535 -1.1176 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9625 1.3073 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7774 -0.0688 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0332 0.2940 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5511 2.2591 0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9717 -1.9479 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4913 1.1202 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1224 -2.5039 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9855 1.7751 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9270 2.0338 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3311 -2.1439 -0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4357 -1.8653 -0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2362 2.3432 -0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8230 -0.1642 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 18 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 11 2 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 19 1 0 0 0 0 9 13 2 0 0 0 0 9 20 1 0 0 0 0 10 14 2 0 0 0 0 10 21 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 M END > 366 > 198.2206 > C12H10N2O > 5354198 > 6 > 1 2 3 4 > 25 1 -0.57 10 -0.15 11 -0.15 12 -0.14 13 -0.14 14 -0.15 15 0.54 16 0.15 17 0.15 18 0.4 19 0.15 2 -0.46 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.49 4 0.1 5 0.42 6 -0.15 7 -0.15 8 -0.14 9 -0.14 > 2 > 5 1 1 acceptor 1 2 donor 1 3 acceptor 6 4 6 7 10 11 14 rings 6 5 8 9 12 13 15 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0051B2D600000001 > 524704 > 25371 > 10014705 185 18186517718031599821 10498660 4 17967803916990493669 10608611 8 18410854390998082680 11471102 20 18342740719725984128 12916748 109 18113903749387273857 13081056 2 18408040706103323101 15196674 1 18410856585414894095 15242439 84 18411138030332082454 17834072 33 18271804656974914038 18186145 218 18113329817054653558 1986462 14 18408888438131665383 200 152 17489869336563062523 20279233 1 18412268341529222650 20300324 65 18342455963309817813 204376 136 14273456980855794913 20645477 56 18261110785788155529 20645477 70 18201722817050914598 20871999 31 18341322409819252975 221357 26 18343017761737815357 22485316 2 18130786784680723334 22646028 1 13686301270474915246 23402539 116 18336539499387734230 23402655 69 18413672417919960700 23557571 272 18337962301925923735 23559900 14 18413386562219195472 29717793 49 17274831229317302572 3268164 11 17748816428259288223 3545911 37 18408605868012179700 4028521 119 18187077330695270381 4214541 1 18411702066970427305 474 4 [...truncated...] > 292.86 10.76 1.49 0.71 0.04 0.04 0.01 -0.91 2.19 0.01 0.02 0.07 0.01 0.49 > 625963 > 1614 > 2 5 10 $$$$ 5355130 Mrv0541 06191410013D 47 47 0 0 1 0 999 V2000 -1.4587 -0.3642 -0.0193 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5969 -2.4555 0.4513 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1181 0.9620 -0.3729 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8015 0.2602 -0.1543 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2188 -0.3439 -0.2447 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6694 1.4122 0.8669 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2946 0.6724 -0.6413 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7837 -0.8644 0.0973 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6991 0.0666 -0.7116 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9999 1.0421 2.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7756 1.0761 -1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 -1.2724 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8346 -0.5720 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9783 -1.2546 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 -0.6738 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5039 0.7059 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4207 -1.5038 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7785 1.2557 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6954 -0.9541 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8743 0.4256 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2293 2.3799 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 0.6970 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4894 -0.8139 0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2164 -1.1482 -0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3039 2.2522 0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6432 1.7995 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0389 1.1116 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3195 1.4926 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9210 -1.6525 -0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9287 -1.3106 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7075 -0.7455 -1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9510 -0.3804 0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3394 0.2573 2.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0359 0.7072 2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8724 1.9176 2.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8227 1.8830 -0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5759 1.5189 -2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7557 0.5905 -1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7968 0.4797 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9545 -2.3163 0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.3874 0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2999 -2.5813 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8473 2.3341 0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5453 -1.6054 -0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6759 2.8922 -1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9405 2.7273 0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2864 2.6329 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 19 2 0 0 0 0 17 42 1 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 M END > 367 > 290.3972 > C18H26O3 > 5355130 > 1 > 1 58 50 64 39 26 48 32 31 40 18 25 56 30 37 22 3 62 49 65 13 54 34 17 9 59 41 33 6 15 36 51 4 28 24 63 7 57 2 14 43 12 11 23 47 44 27 46 16 8 60 55 52 67 5 45 19 20 10 29 42 53 38 21 61 35 66 > 20 1 -0.43 12 0.71 13 -0.14 14 -0.18 15 0.03 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 0.28 3 -0.36 39 0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 8 0.28 > 10 > 6 1 10 hydrophobe 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 5 4 5 6 7 9 hydrophobe 6 15 16 17 18 19 20 rings > 21 > 0 > 1 > 1 > 0 > 0 > 1 > 1 > 0051B67A00000001 > 490514 > 30449 > 10 15 17458063780780844684 10411042 1 17904761082474062002 10595046 47 17917151602563495387 11315181 36 18343586248990167059 12592606 108 9727625108469716805 13668630 136 12967128315638709413 13673619 4 14045734929479655595 14123256 10 18059853965637387109 14251757 52 18113894961710327248 14251764 18 17989210338804326313 14931854 50 18131354089662729521 15183329 4 17561086903611868154 15690457 1 8790881878939034541 1577012 14 17988933223367081945 18643901 69 14261348068722735189 20157964 124 18411700963475387094 20281389 69 18113334206964930372 20554085 129 16443057292986255313 21150785 3 17561362893794022508 221357 26 17632573842630762089 22224240 67 17313101952057301795 2297311 6 15626221308865933643 23035841 295 8142084260495849645 23081809 10 17489593311768313218 23402655 69 18273500096291079310 246663 6 13830128412933409487 312425 54 12973894748745578236 33532 11 10375870779473261141 335352 9 18412550886818174510 351380 3 10159700183413083860 4073 2 1811446674652 [...truncated...] > 414.56 24.55 1.88 1.04 15.49 0.07 -0.53 12.63 8.11 -2.43 -0.15 1.87 0.38 -0.38 > 823752 > 2463 > 2 5 10 $$$$ 5355863 Mrv0541 06191410013D 27 26 0 0 0 0 999 V2000 -1.8409 0.2172 0.5232 P 0 0 1 0 0 0 0 0 0 0 0 0 -1.0401 -1.1350 0.1986 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6345 1.0791 -0.8331 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3954 -0.2328 0.4426 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4423 0.9177 1.7908 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9982 1.2065 0.1014 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2354 -1.0524 -0.3113 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3294 -1.1622 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9126 -2.5096 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0845 -0.0568 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3289 2.3073 -0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8444 -0.8994 -0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5554 -0.0702 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4110 1.3907 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -3.2655 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6144 -2.8243 0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 -2.5284 -1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6615 0.9170 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4075 2.1462 -0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0951 2.7395 -1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0068 2.9990 -0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3319 -1.8586 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6795 -0.2863 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9167 -1.0864 -0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9452 0.8070 0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6324 2.4503 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7323 1.1067 -1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 8 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 M END > 368 > 224.1483 > C7H13O6P > 5355863 > 6 > 64 67 119 150 167 39 15 22 44 77 157 138 65 125 137 37 88 152 34 140 60 41 93 82 172 163 135 23 85 169 165 62 130 122 49 9 98 90 13 118 59 18 79 124 70 97 113 127 146 2 154 68 8 21 161 144 7 54 114 72 148 38 4 28 86 151 107 108 3 147 116 101 56 106 43 109 100 87 171 35 75 89 131 111 121 25 103 136 78 76 57 143 96 69 14 139 5 17 156 115 91 149 80 19 66 84 1 110 92 166 112 120 55 10 6 104 11 47 30 40 83 133 117 12 24 155 95 48 58 145 36 102 45 61 50 160 128 71 132 16 26 170 42 51 158 141 53 153 20 94 164 162 31 33 123 99 63 134 129 52 29 81 46 74 126 105 142 159 73 27 168 32 > 15 1 1.51 10 -0.14 11 0.28 12 0.28 13 0.71 14 0.28 18 0.15 2 -0.35 3 -0.55 4 -0.55 5 -0.7 6 -0.43 7 -0.57 8 -0.06 9 0.14 > 6 > 2 1 5 acceptor 1 7 acceptor > 14 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0051B95700000040 > 279871 > 10149 > 10608611 8 18263079929171604748 12932764 1 18190756231845041835 13380535 76 18342461495333625366 14325111 11 18411138021968994666 14614273 12 18410012122136031111 14648413 74 17976254634554479367 14897335 6 18341613771868428154 15775835 57 18412267263349863556 15852999 172 15502373405101973099 17802600 8 18410006671912495576 18186145 218 18200883885499459260 20449540 30 18272089357894381881 20645477 56 18198062676391969240 21028194 46 18408889516421742118 21501502 16 18116988880262239843 21524375 3 18412545448703749210 228727 97 17561368374235706411 23402539 116 17895466020765391247 23402655 69 18201719539684516101 25610 137 18201723963812073955 81228 2 17692802001645789986 > 256.75 6.89 2.18 0.97 2.93 0.1 -0.26 -2.1 0.82 0.09 0.54 -0.7 -0.3 0.28 > 477457 > 1622 > 2 5 10 $$$$ 5371562 Mrv0541 06191410013D 28 27 0 0 0 0 999 V2000 -1.8697 -0.3783 0.3180 P 0 0 1 0 0 0 0 0 0 0 0 0 -0.9999 0.9370 0.6219 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3879 0.1515 0.5170 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7462 -0.5525 -1.2881 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5078 -1.5936 1.1233 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1876 1.0369 -0.4565 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1897 -1.2294 0.0465 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3672 0.9772 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1159 -0.0535 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9668 2.3051 0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5959 0.0049 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4553 -0.7229 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0716 0.5529 -2.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6152 -1.4353 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6682 -1.0146 -0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8856 2.2056 1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2732 2.8890 1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1682 2.8852 -0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6161 -2.0375 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4122 -1.6097 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4026 -1.0195 -0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3999 -0.2027 0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3545 1.3639 -1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0838 0.9103 -1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0206 0.2302 -3.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1591 -0.5010 0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8234 -1.8163 -1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9197 -2.1760 0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 8 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 6 11 2 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 369 > 223.1635 > C7H14NO5P > 5371562 > 6 > 9 111 142 16 148 6 138 51 134 31 61 64 75 98 140 147 39 132 80 70 135 72 77 81 5 34 129 97 128 47 139 107 101 22 109 71 55 84 37 36 99 59 43 14 45 124 10 92 7 40 133 73 93 141 48 15 145 86 65 42 44 2 23 146 29 114 28 91 21 76 137 125 89 41 87 144 122 113 110 32 143 60 30 95 50 3 27 136 88 18 63 102 112 126 20 68 120 151 131 4 1 130 38 58 49 150 121 82 119 54 52 67 12 106 103 33 17 115 24 19 57 8 127 118 105 79 90 123 56 69 74 94 149 13 96 78 25 83 35 104 117 108 116 26 66 62 100 85 11 46 53 > 16 1 1.51 10 0.14 11 0.62 12 0.28 13 0.28 14 0.3 15 0.15 19 0.37 2 -0.35 3 -0.55 4 -0.55 5 -0.7 6 -0.57 7 -0.73 8 -0.06 9 -0.14 > 6 > 3 1 5 acceptor 1 6 acceptor 1 7 donor > 14 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0051F6AA00000009 > 226331 > 15223 > 10130415 120 18411703175293360698 12186901 62 16588016875695181391 12251169 10 15913324684945163882 12932764 1 17022900151324567304 13083527 12 12028926124894917349 14115302 16 18114194058884923927 14123260 362 12324535203231794094 18186145 218 17894907404233498448 18511873 20 17988927781949277761 20201158 50 18408610244694994554 20361792 2 18131624582682123980 20645477 70 18410579483158379230 20653085 51 16298392318651730652 20871998 184 17630328536928947116 20871999 31 17313387790250936206 21119208 17 16515689939625653986 22802520 49 17750500806837213204 23402539 116 18201433623627160282 23557571 272 17385999615707114148 3286 77 18411699932825219063 81228 2 18056774121894023792 > 257.64 7.48 1.69 1.24 1.88 0.59 -0.7 -3.78 -0.22 1.1 0.46 -1.06 0.1 0.34 > 476581 > 1632 > 2 5 10 $$$$ 5366546 Mrv0541 06191410013D 56 55 0 0 1 0 999 V2000 -5.4870 1.3879 -0.8344 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9615 1.4439 0.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2631 -0.4552 -0.0979 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2836 -0.4190 -0.0146 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7324 0.8358 0.7479 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6932 -1.4608 0.9421 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3616 1.9297 -0.1397 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2018 -2.7423 0.2388 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2195 -2.4937 -0.9256 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3458 2.3999 -1.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8574 3.1271 0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6128 -3.7073 1.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0712 -1.8146 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4772 0.9284 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2755 -2.3989 -0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5382 -1.7677 -0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4969 -2.7049 0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8977 -0.4931 -0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1935 0.1250 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1079 2.2076 0.4532 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7953 2.7483 -0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6716 3.3238 1.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5278 -0.1322 -0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1251 -0.8617 -0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8522 1.2652 1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 0.5459 1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4545 -1.7345 1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8662 -1.0071 1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0836 -3.2343 -0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7062 -1.9062 -1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0014 -3.4626 -1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1332 1.6229 -1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4062 2.7236 -0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7517 3.2433 -1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3787 2.8312 1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0144 3.7489 0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5386 3.7564 0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2839 -4.6368 0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3638 -3.9685 2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7556 -3.2690 1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 -0.7906 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3141 0.5768 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8927 1.7114 0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1621 0.0601 0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3397 -3.4271 -1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0595 -2.2129 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9669 -3.5337 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1974 -3.1370 -0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 0.1772 -1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8153 1.5806 1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1065 3.3631 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6690 3.3536 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1230 1.9312 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9429 3.9807 0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5239 3.9268 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1768 2.9074 2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 19 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 2 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 M END > 370 > 310.4715 > C19H34O3 > 5366546 > 12 > 2 69 76 50 86 39 31 59 7 65 26 30 35 8 88 78 61 46 68 74 32 13 24 17 38 56 20 12 10 9 45 84 25 49 64 47 83 22 72 54 52 11 55 85 5 42 81 16 40 1 82 44 79 36 41 51 48 77 23 19 67 27 58 80 28 3 66 33 62 4 57 15 43 6 37 73 71 63 60 75 87 53 29 21 18 70 14 34 > 16 1 -0.56 13 -0.29 14 0.28 15 -0.15 16 -0.14 17 0.14 18 -0.14 19 0.71 2 -0.43 20 0.28 3 -0.57 41 0.15 45 0.15 49 0.15 7 0.28 9 0.14 > 11 > 8 1 1 acceptor 1 12 hydrophobe 1 17 hydrophobe 1 3 acceptor 3 20 21 22 hydrophobe 3 4 5 6 hydrophobe 3 7 10 11 hydrophobe 3 8 9 13 hydrophobe > 22 > 0 > 1 > 2 > 0 > 0 > 1 > 1 > 0051E31200000002 > 543668 > 40674 > 12107183 9 18262225626603234690 12596602 18 14780419789442896949 13103583 49 12469220999520069735 133061 13 18115289090899513829 13402501 40 18410575059226045829 14216079 64 8934998162421370345 14251764 38 18269275656040967897 14251764 75 18341342093432811641 14429114 114 18270116799801637713 14739800 52 18187919539380307419 15142526 21 18335422305891673883 1768 210 18199168728785731293 17834072 32 18339927021809387031 17868525 174 18339074892494059354 21302155 148 18263091053464384588 21315764 268 18189332373129999983 21388113 180 18412268306916120815 21401589 2 18408612465630696523 23559900 14 18270685238654587246 2838139 119 18340764858328291447 3246875 12 18409452505757999555 4371632 12 16628250363839317977 437795 96 18335128838776098149 5104073 3 18113891706826906282 7288768 16 18113898299000240755 7808743 9 18337951289518851202 > 435.14 15.59 5.18 1.1 1.99 0.08 -0.11 -17.27 -0.42 0.86 -0.98 -0.09 -0.14 1.35 > 831757 > 2688 > 2 5 10 $$$$ 5372477 Mrv0541 06191410013D 49 48 0 0 1 0 999 V2000 -4.5398 -0.8351 0.5915 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1738 -0.0924 -1.5634 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9830 2.3533 0.0164 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0772 1.0148 -0.7495 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3362 -0.2212 0.1202 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4884 -1.4782 -0.7444 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6792 -2.7671 0.0769 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7392 2.4789 0.9199 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2487 2.6190 0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7604 -3.9733 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9258 -2.7173 0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4448 2.3292 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4567 1.3689 0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7331 1.1477 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0992 2.1055 -1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5028 0.1218 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 -0.2557 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8454 -1.2921 0.2234 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5127 -1.9066 1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9212 3.1443 -0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8966 1.1016 -1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 0.8598 -1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5119 -0.3612 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2508 -0.0723 0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5950 -1.5871 -1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3385 -1.3472 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8044 -2.9026 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7362 3.4700 1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7985 1.7521 1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3235 1.9533 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1476 2.4940 0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 3.6471 1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6248 -3.8996 -1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8589 -4.0471 -1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8505 -4.9047 -0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8211 -2.4871 0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8281 -1.9637 1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0873 -3.6800 1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2720 3.0572 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2228 0.6688 1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4243 1.9809 -2.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0349 3.1422 -1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1197 1.9862 -1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1766 -0.4992 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7594 -2.0410 -0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4402 -0.4454 -0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9197 -2.7437 1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5896 -1.1743 2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5152 -2.2674 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 17 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 2 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 M END > 371 > 266.4189 > C17H30O2 > 5372477 > 1 > 1 50 77 100 155 17 48 98 55 81 135 79 64 101 94 115 39 51 152 154 83 28 131 25 73 112 156 113 32 126 42 22 151 106 62 159 43 123 72 15 90 52 138 102 142 140 127 122 10 139 116 30 27 136 148 104 120 97 20 162 45 63 87 58 68 85 7 161 5 107 80 49 119 35 141 124 88 103 137 29 40 153 143 75 110 4 12 149 13 47 108 121 84 134 99 23 2 92 133 38 67 21 76 33 34 93 144 130 70 60 111 117 41 129 158 18 147 82 86 36 74 16 95 96 78 89 6 145 31 160 66 26 157 61 9 59 57 11 54 91 46 56 14 53 65 128 118 3 132 69 44 146 24 105 125 114 19 37 8 71 150 109 > 13 1 -0.43 12 -0.29 13 -0.15 14 -0.14 15 0.14 16 -0.14 17 0.71 18 0.28 2 -0.57 39 0.15 40 0.15 44 0.15 8 0.14 > 10 > 4 1 15 hydrophobe 1 2 acceptor 1 9 hydrophobe 3 7 10 11 hydrophobe > 19 > 0 > 1 > 2 > 0 > 0 > 1 > 1 > 0051FA3D00000001 > 262567 > 20298 > 11088757 655 18044641015851542386 114674 6 18408323311136461402 12107183 9 18056494850425479425 12596602 18 16700906083807876089 13073987 5 18341618139871527473 13533116 47 18272375312653494067 13955234 65 18199465639774813592 14251731 5 18337671906312325140 14251740 57 18409452487618203347 14251751 18 18188486874431851870 14429380 30 18194121811817362910 14617045 38 18267031724269797876 14848160 33 18342170034235815292 14863182 85 18338236085201945268 14866123 147 17836931101231455017 15019793 15 18120940761545902171 15110567 62 18411142471476381866 15342168 16 9151166541428648681 15352361 1 18196085543762798654 15537594 2 18201161069323923821 17492 89 18339924792900825478 17859628 70 18412830209240471640 20567600 70 18335976481374589642 20645477 70 18335136522682755760 21033650 10 16226604070613789485 21285901 2 17895190047372969629 212916 134 14620525536341709397 21315759 227 18189325767497133694 221490 88 18338231570821753108 22224240 67 17985539199040936016 23559 [...truncated...] > 379.27 14 4.49 1.19 18.15 2.35 -0.09 12.5 3.07 -7.25 0.25 0.63 0.09 2.16 > 713873 > 2363 > 2 5 10 $$$$ 5377791 Mrv0541 06191410013D 34 34 0 0 0 0 999 V2000 -1.0975 -0.2164 2.4488 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.8437 1.1760 0.3430 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0342 -3.2737 -0.3114 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2420 0.0206 -0.9190 P 0 0 1 0 0 0 0 0 0 0 0 0 0.6707 0.2927 -0.6392 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8927 1.5028 -0.8506 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7509 -0.6706 0.4552 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5424 -0.7505 -2.1727 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6173 -0.2358 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2383 -0.6988 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6539 2.2920 0.3018 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1368 -0.9219 0.6102 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0834 0.0057 1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4309 -0.0498 -1.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3552 3.6240 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3733 -1.5663 1.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3955 0.4437 1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7428 0.3882 -1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2251 0.6349 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0908 -1.9968 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5781 2.4545 0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0307 1.7816 1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4710 -1.5902 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6940 0.0169 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0694 -0.2365 -2.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1878 4.2617 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4327 3.4788 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9940 4.1450 -0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4351 -1.7794 2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0260 -0.9108 2.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8092 -2.5010 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7742 0.6369 2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3779 0.5332 -2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0813 -2.3920 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 20 2 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 19 2 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 372 > 359.57 > C12H14Cl3O4P > 5377791 > 8 > 1 18 21 86 58 8 80 95 35 33 28 10 19 57 7 54 23 92 16 41 34 37 40 50 31 93 12 48 81 13 53 60 63 89 55 52 76 49 62 29 61 77 88 30 24 79 90 27 64 71 36 39 26 42 85 11 14 78 91 59 4 44 72 75 15 32 66 43 70 38 3 9 74 56 46 20 82 87 5 69 17 51 83 45 2 94 6 47 84 22 68 73 25 65 67 > 22 1 -0.18 10 0.05 11 0.28 12 0.28 13 0.18 14 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.18 20 -0.01 25 0.15 3 -0.14 32 0.15 33 0.15 34 0.15 4 1.51 5 -0.35 6 -0.55 7 -0.55 8 -0.7 9 0.03 > 7 > 2 1 8 acceptor 6 9 13 14 17 18 19 rings > 20 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 00520EFF00000001 > 358426 > 10148 > 12119455 92 18187645774133513183 12166972 35 17989203712028322408 12403260 363 18340194229057701797 12507560 14 18339070485409064478 12592029 89 18262238811746560139 12616971 3 18343578534712120773 12633257 1 18412255143247501518 13140716 1 18335699485436747674 13533116 47 17894631426762082209 13583140 156 18042131006006762842 14178342 30 17461444916891999530 14466204 15 18121490263644664528 15295992 7 18113339708348616329 15342168 16 18339931536057769189 17349148 13 17917989477689664894 17804303 29 15430323473132830259 17980427 23 17702077310218162360 18186145 218 18342181059321918589 192875 21 18130791122650563640 20715895 44 18199464373044401545 21033648 29 17022888048128157933 23402539 116 15984520253044943791 23558518 356 17974290125145701062 23559900 14 17489597740100998910 345986 75 17826774959844187434 4340502 62 18341902844985410843 474 4 18131358500641134511 495365 180 18186522115698224936 5104073 3 18334581265469163345 633830 44 18202292385696261933 74978 2 [...truncated...] > 397.57 9.54 2.81 1.78 3.8 0.77 -0.58 3.91 -1.93 -3.15 0.07 -0.44 -0.43 -0.9 > 765733 > 2456 > 2 5 10 $$$$ 5455 Mrv0541 06191410013D 24 23 0 0 0 0 999 V2000 -0.5071 0.9486 1.1443 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 1.0768 -0.6826 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8943 -1.6303 1.6783 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2082 -1.7689 -1.0998 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7295 0.1903 -0.2192 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8965 0.1259 -0.0166 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4626 -0.7492 -1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0155 1.5958 -0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9886 -0.8409 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2509 1.4760 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8178 -0.1963 0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6413 -0.2279 -0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0937 -1.7699 -0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3330 -0.4538 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5226 -0.7109 -0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6923 2.2660 0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0977 1.7172 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5265 1.8669 -1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6904 -1.8735 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3841 -0.7752 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 -0.5744 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3294 1.6307 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9757 1.5692 1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7487 2.2514 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 M END > 373 > 240.433 > C6H12N2S4 > 5455 > 6 > 1 132 12 98 130 91 37 144 18 11 135 50 90 81 143 121 75 45 36 52 95 136 3 78 67 39 14 125 4 22 97 74 25 7 141 43 117 15 102 26 86 147 58 127 111 126 71 131 88 29 69 122 68 2 92 5 108 89 53 100 30 32 83 87 28 124 82 93 105 116 110 66 60 65 85 48 96 112 137 133 119 51 118 109 101 123 114 41 120 35 139 107 64 54 59 140 19 128 16 57 24 115 142 20 62 46 73 103 77 84 9 145 21 72 55 106 70 63 56 104 40 129 27 49 10 44 42 113 79 134 94 146 33 34 76 61 6 23 99 38 138 80 31 17 47 8 13 > 12 1 -0.14 10 0.3 11 0.58 12 0.58 2 -0.14 3 -0.38 4 -0.38 5 -0.66 6 -0.66 7 0.3 8 0.3 9 0.3 > 5 > 2 1 3 acceptor 1 4 acceptor > 12 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000154F00000001 > 333885 > 10149 > 124424 183 18113899347193507906 12500047 106 17894630331677361690 12716758 59 17967253108962027801 13296908 3 17967823777077044992 13380536 127 14117242702324319047 14251717 144 18130782369533341118 15207287 21 18334569135785439887 15775835 57 17275112708156392079 15852999 172 18333452014913147571 17834072 14 18335698368613031112 18175812 5 18334579049033961940 18511873 20 16153423939379932638 18534176 82 18041283261367591115 200 152 17775278331338860148 20201158 50 18412266099208089015 20211469 26 18413108334084565202 20645476 183 14129066906457114017 20711983 171 12829487030515373679 207724 885 12468353570043343452 21061003 4 17987256575477302921 22169311 21 18113899398717129098 23236772 104 16056611975156840883 23402539 116 18186512212010003621 23557571 272 17751085910395289065 23559900 14 17894630353769292120 305870 269 17169824475734860113 3248919 1 18113626702347759205 57812782 119 18407759240043276424 75552 356 18041003942200588882 81228 2 18120952610948630088 > 252.39 6.51 1.89 1.4 2.25 0.17 -0.28 -0.03 0.52 -0.1 -0.03 -0.82 0.47 0.82 > 423508 > 1747 > 2 5 10 $$$$ 54696004 Mrv0541 06191410013D 13 13 0 0 0 0 999 V2000 2.4257 -0.9540 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3267 -0.9986 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 1.0161 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 -0.3812 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0364 -1.0867 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1642 1.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2726 -0.3679 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0088 1.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0216 -2.1703 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1023 1.6069 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0858 2.7880 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0543 1.5565 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3136 -1.9204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 2 7 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > 374 > 111.0987 > C5H5NO2 > 54696004 > 4 > 1 > 13 1 -0.53 10 0.15 11 0.15 12 0.37 13 0.45 2 -0.57 3 -0.54 4 0.08 5 -0.14 6 -0.15 7 0.62 8 -0.04 9 0.15 > 0 > 4 1 1 donor 1 2 acceptor 1 3 donor 6 3 4 5 6 7 8 rings > 8 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0342984400000001 > 15447 > 20297 > 16714656 1 18122338244807158812 18185500 45 18341050821266082466 20096714 4 17833267523812416421 21040471 1 17113818488325676513 23552423 10 18128526270721578214 29004967 10 18269835307200952193 > 147.92 2.46 1.64 0.58 0.16 0.49 0 -0.96 0 -0.13 0 -0.01 0.01 0 > 306142 > 838 > 2 5 10 $$$$ 55103 Mrv0541 06191410013D 21 23 0 0 0 0 999 V2000 -1.4015 2.8030 0.0024 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8659 -2.2309 0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2427 1.3221 -0.0013 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2934 -1.8651 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8178 -1.5876 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3418 0.3539 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 0.6618 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4271 -1.0350 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7134 -0.5613 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5364 1.0973 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8197 1.8399 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6268 -1.7446 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1004 -0.6987 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7585 0.4114 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8001 -0.9848 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2170 1.7333 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8438 0.4852 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3719 2.8274 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6343 -2.8290 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8215 2.6369 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9312 0.4469 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 17 2 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 M END > 375 > 305.972 > C12H4Cl4O > 55103 > 4 > 1 > 19 1 -0.18 10 0.18 11 -0.15 12 -0.15 13 0.18 14 0.18 15 0.18 16 -0.15 17 -0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.18 5 -0.28 8 0.14 9 0.14 > 0 > 4 1 5 acceptor 5 5 6 7 8 9 rings 6 6 8 10 12 14 15 rings 6 7 9 11 13 16 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000D73F00000001 > 367587 > 20499 > 10062212 137 18342729707050412399 10608611 8 18411134757635905968 10616163 171 18340490066115094894 10967382 1 18266459995440062116 11132069 177 18412539916305733249 11471102 20 18411133606531689428 12032990 46 18409733997249882395 12403259 226 18411132520021254768 13140716 1 18411143515453693217 13221675 6 18410011009433559331 14144814 61 18410855468997697362 14325111 11 18410856581130573728 14790565 3 17688604074783230157 15042514 8 17616528459568540762 15196674 1 18410573993773034245 15219456 202 18411701001792047247 15375462 6 18338518650524861814 15442244 35 18338516318563335418 15536298 74 18413670218849232306 16945 1 18338797801681561671 17492 89 18410855460192407290 17804303 29 18339366270910759470 18186145 218 17894624842424424599 200 152 18060129960341310335 20510252 161 18341896311580258241 20559304 39 18410291449935022888 20645477 70 18412261731353391526 21029758 11 18268987756188840649 21267235 1 18338243763801487102 21501502 16 18411703183704024864 22149 [...truncated...] > 351.46 7.73 2.72 0.62 0.69 0.43 0 -1.7 0 0.25 0 0.02 0.01 0 > 755 > 1993 > 2 5 10 $$$$ 55104 Mrv0541 06191410013D 21 23 0 0 0 0 999 V2000 -1.2257 2.7869 0.0021 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2023 1.6005 -0.0021 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.5756 -1.5645 0.0013 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4622 -0.3102 -0.0017 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 -1.8061 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4192 0.2429 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9968 0.4083 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6448 -1.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5326 -0.8757 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5325 1.1035 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8816 1.5024 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9102 -1.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8986 -1.1528 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8177 0.5449 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0005 -0.8399 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2610 1.2548 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7581 -0.0503 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5359 2.5301 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0276 -2.7927 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2648 -2.1734 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9421 2.1033 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 17 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 M END > 376 > 305.972 > C12H4Cl4O > 55104 > 4 > 1 > 19 1 -0.18 10 0.18 11 -0.15 12 -0.15 13 -0.15 14 0.18 15 0.18 16 -0.15 17 0.18 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.18 5 -0.28 8 0.14 9 0.14 > 0 > 4 1 5 acceptor 5 5 6 7 8 9 rings 6 6 8 10 12 14 15 rings 6 7 9 11 13 16 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000D74000000001 > 365942 > 20499 > 10062212 137 18410565189137849107 10608611 8 18411979178239435160 10967382 1 18266741461784627175 11132069 177 18413105048039159424 12032990 46 18337956795756582315 12236239 1 17894912919630740098 12403259 226 18412820304845842880 12403259 415 18201996664144426704 13140716 1 18338239361438650217 13214271 11 18413668002814860935 13288520 33 18412547617329690526 13380535 76 18411982420960738735 13862211 1 18411132580061340511 15042514 8 18194684993424705115 15196674 1 18410856585515354724 15442244 35 18193272992876509874 15536298 74 18342175613525043336 16945 1 18266740177800460707 17802600 8 18412259562547380904 17804303 29 18412265043078735276 18186145 218 18334008376302016132 18522853 276 18412543223857598128 200 152 18060415828520990399 20510252 161 18342740702013469305 21029758 11 18341045328746683337 21267235 1 18410019865693397675 21501502 16 18410293592511780363 2297311 6 18343032090270428284 2334 1 18266741466095438213 23402539 116 18341325643348903949 23402655 [...truncated...] > 351.46 8.82 2.31 0.62 3.91 0.83 0 -1.01 0 -1.67 0 -0.01 0.02 0 > 754453 > 1998 > 2 5 10 $$$$ 55111 Mrv0541 06191410013D 21 23 0 0 0 0 999 V2000 -2.2807 -2.8759 0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8998 2.3798 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6505 -0.7168 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4918 -0.4544 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4511 -1.4950 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3149 0.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1103 0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6648 -0.7140 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5268 -0.6593 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 1.5914 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0914 1.6770 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9783 -1.1804 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8617 -1.0600 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6758 1.1524 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9842 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4424 1.3046 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8182 -0.0405 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1016 2.6505 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8154 2.7272 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1332 -2.1097 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1977 2.0875 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 17 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 16 2 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 M END > 377 > 305.972 > C12H4Cl4O > 55111 > 4 > 1 > 19 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 -0.15 14 0.18 15 0.18 16 -0.15 17 0.18 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.18 5 -0.28 8 0.14 9 0.14 > 0 > 4 1 5 acceptor 5 5 6 7 8 9 rings 6 6 8 10 12 14 15 rings 6 7 9 11 13 16 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000D74700000001 > 341131 > 20499 > 10062212 137 18408314484852028306 10411042 1 17978229684130546131 10608611 8 18412260661843101120 10616163 171 18411702118600244934 10967382 1 18410855473023684647 11132069 177 18339355374372910328 11578080 2 16915084373388328051 12236239 1 17894914006188848762 12251169 10 18409730668381007762 12390115 104 18128273215580479625 12403259 415 18272082812047945688 12500047 106 18411413986291843369 12507560 40 18272082833986784824 13140716 1 18267308818570004659 13288520 33 18412829079521628638 13380535 76 18341331102363282183 13675066 3 18131627911624403346 15042514 8 18265900344602533027 15196674 1 18410856555619466656 15442244 35 18337669707363117410 15536298 74 18341894134385299152 16945 1 18410575063214681159 17802600 8 18411415128811218360 17804303 29 18411703179688807820 18186145 218 18337953381046689524 200 152 17989484125757720500 20510252 161 18271810099284229057 20645477 56 18410014295326432685 20645477 70 16916797232242409686 21267235 1 18410019848497593818 215 [...truncated...] > 351.46 9.04 2.4 0.62 5.03 0.34 0 -0.35 0 -2.26 0 -0.01 0 0 > 75358 > 2002 > 2 5 10 $$$$ 55112 Mrv0541 06191410013D 21 23 0 0 0 0 999 V2000 -2.6613 -2.6848 0.0011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4791 2.7534 -0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6830 -0.1966 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0038 1.6249 0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2458 -1.7263 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1946 0.4918 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2199 0.3146 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7413 -0.7877 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4339 -1.0602 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0703 1.5932 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3403 1.1659 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1096 -1.0533 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6943 -1.6553 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4518 1.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9597 0.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6207 0.5964 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7920 -0.7897 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6719 2.6042 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2083 2.2444 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8192 -2.7316 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7918 -1.2192 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 16 2 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 M END > 378 > 305.972 > C12H4Cl4O > 55112 > 4 > 1 > 19 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 -0.15 14 0.18 15 0.18 16 0.18 17 -0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.18 5 -0.28 8 0.14 9 0.14 > 0 > 4 1 5 acceptor 5 5 6 7 8 9 rings 6 6 8 10 12 14 15 rings 6 7 9 11 13 16 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000D74800000001 > 341535 > 20499 > 10411042 1 17472421431419312074 10608611 8 18411697664792622136 10616163 171 18339927116130083518 10967382 1 18410856542475874566 11132069 177 18409727391289234560 11471102 20 18411416215659334518 12173636 292 18411134731945061535 12390115 104 18200612293132461201 13140716 1 17832149689822481547 13214271 11 18341048639459762455 13380535 76 18340767022960146991 14325111 11 18410575054835886048 14790565 3 17981613663172544809 15196674 1 18410575041761112580 15219456 202 18411983520466883884 15442244 35 18265893549689522410 15536298 74 18341614798270465054 16945 1 18410575050535624519 17492 89 18409729560486135250 18186145 218 18199474263957944828 200 152 18060415850375667575 20510252 161 18271528598453364057 20645477 56 18409730651391341481 20645477 70 17131845222566549062 21267235 1 18410301284914667762 21501502 16 18409725145301056426 21652331 79 18410012147637004353 221490 88 18410864261144470434 23366157 5 18113903707065640546 23402539 116 18338228396434739622 23402 [...truncated...] > 351.46 8.64 2.6 0.62 3.52 0.05 0 2.58 0 -1.69 0 -0.01 0.01 0 > 753532 > 1999 > 2 5 10 $$$$ 55119 Mrv0541 06191410013D 21 23 0 0 0 0 999 V2000 -1.4763 3.0101 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4151 -2.4456 -0.0009 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7109 -1.3233 -0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4308 -1.5507 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5631 0.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8497 0.6716 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7638 -0.8963 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4087 -0.6025 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 1.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7146 1.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0184 -1.5036 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7794 -0.8549 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9667 0.7391 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1244 -0.6487 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0982 1.5589 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6188 0.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3456 2.8014 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1200 -2.5830 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8455 1.3819 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7757 2.4090 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6993 0.1343 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 12 1 0 0 0 0 3 14 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 15 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 16 2 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 M END > 379 > 271.527 > C12H5Cl3O > 55119 > 4 > 1 > 19 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 -0.15 14 0.18 15 -0.15 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.28 7 0.14 8 0.14 9 0.18 > 0 > 4 1 4 acceptor 5 4 5 6 7 8 rings 6 5 7 9 11 13 14 rings 6 6 8 10 12 15 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000D74F00000001 > 324055 > 20499 > 10608611 8 18411133619548758764 10967382 1 18338516468433497030 11132069 177 18341888649226720177 11471102 20 18338232777248451982 12032990 46 18409171034548657291 12403259 226 18410851023543333868 13140716 1 18196369226025710552 13380535 76 18336545040196349754 13583140 156 14332847019936681495 14144814 61 18411136922425699034 14178342 30 18120919634447538738 14325111 11 18410855460170554688 14576447 43 17912913165891257655 14790565 3 17760943130965740341 15196674 1 18410575071825701765 15375462 6 18410576218682164230 15442244 35 18266458707276979506 15536298 74 18342457041251780498 16945 1 18410856521032563172 17492 89 18410572847054579507 17804303 29 18339929199378788294 193761 8 18266458694033439845 200 152 18130498708961680175 20510252 161 18342175548858019097 20559304 39 18410291432639167632 20645477 70 18410289224768060455 21029758 11 18340482383125263021 21267235 1 18410865381576845366 21501502 16 18411423869069613768 21501925 9 18410283705898193162 221490 88 [...truncated...] > 329.01 6.99 2.7 0.62 1.86 0.88 0 -2.81 0 -0.28 0 0.01 0.01 0 > 715076 > 184 > 2 5 10 $$$$ 55125 Mrv0541 06191410013D 21 23 0 0 0 0 999 V2000 3.1363 -2.1968 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8676 0.5497 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9477 1.2842 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1334 -1.5535 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3406 0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0478 0.3750 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0174 -0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1176 -1.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0969 1.8851 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2507 1.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4059 -0.6390 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3093 -1.7377 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4953 1.7941 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1360 0.5531 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4650 0.4055 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4911 -0.9911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6138 2.8576 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2316 2.1914 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3215 -2.8212 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0736 2.7159 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4408 -1.5222 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 11 14 2 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 M END > 380 > 271.527 > C12H5Cl3O > 55125 > 4 > 1 > 19 1 -0.18 10 -0.15 11 0.18 12 -0.15 13 -0.15 14 0.18 15 0.18 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.28 7 0.14 8 0.14 9 -0.15 > 0 > 4 1 4 acceptor 5 4 5 6 7 8 rings 6 5 7 9 11 13 14 rings 6 6 8 10 12 15 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000D75500000001 > 312422 > 20499 > 10062212 137 18339633529324310610 10411042 1 17257653318765775779 10608611 8 18338795718849620729 10616163 171 18340770467302781639 10967382 1 18410575058914380646 10980938 120 18410012152311604450 11132069 177 18410853269700252097 11471102 20 18411134701769396901 116883 192 18055923086892652358 12251169 10 18410011048088225969 12500047 106 18411976992301249203 13140716 1 18409726257523558619 13380535 76 18410856585436272439 13571099 22 18343585109753110742 13675066 3 18113625573193177987 14144814 61 18410855473018371075 14325111 11 18410574024075357537 14897335 6 18412260644952934029 15196674 1 18410575080415792263 15219456 202 18410858763142849639 15442244 35 18339925887832266136 15536298 74 18342458123599480270 16945 1 18194683889284975654 17804303 29 18411140276705791628 18186145 218 17894625937820465623 200 152 17917426557869352605 20645477 56 18260827094772103997 20645477 70 18342175518651018103 21267235 1 18338525238836174543 21421861 104 17750785555006200234 2 [...truncated...] > 329.01 8.4 2.11 0.62 1.64 0.39 0 -1.53 0 -0.57 0 -0.01 -0.01 0 > 714188 > 1843 > 2 5 10 $$$$ 55133 Mrv0541 06191410013D 21 23 0 0 0 0 999 V2000 -1.3737 2.6864 -0.0063 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 2.9181 0.0068 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2470 1.5692 -0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7102 -1.5570 0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 -0.7050 -0.0013 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3859 -1.9970 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4864 0.0894 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9352 0.1968 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7679 -1.2732 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4181 -1.1081 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5635 0.9949 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8641 1.2537 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0562 -1.8054 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7715 -1.4409 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8705 0.4893 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1098 -0.8868 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.9500 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6754 -0.3744 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2170 -2.8779 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0957 -2.4756 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9708 1.7511 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 18 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 17 2 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 M END > 381 > 340.417 > C12H3Cl5O > 55133 > 4 > 1 > 19 1 -0.18 10 0.14 11 0.18 12 0.18 13 -0.15 14 -0.15 15 0.18 16 0.18 17 -0.15 18 0.18 19 0.15 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.28 9 0.14 > 0 > 4 1 6 acceptor 5 6 7 8 9 10 rings 6 7 9 11 13 15 16 rings 6 8 10 12 14 17 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000D75D00000001 > 535329 > 20499 > 10062212 137 18411129234339579371 10608611 8 18410571816303976817 10967382 1 18339078177204920164 11132069 177 18412260614529544912 11471102 20 18338231677847736910 11680986 33 18046912850747860403 12011746 2 18337669707046749517 12236239 1 17894632531296754950 12403259 226 18410568513368793549 12403260 363 18339073890975050495 13140716 1 18410862100401108193 13221675 6 18410855442958978551 13288520 33 18412265034140758134 13583140 156 16950846895515286409 138480 1 14952091620734362368 13862211 1 18410851083630911854 14790565 3 17907586826281208521 15196674 1 18410856581236198692 15442244 35 18265613174208589306 15536298 74 18342457096922903024 16945 1 18410575054640668259 17802600 8 18410289237436067198 17804303 29 18411140238267142956 19591789 44 18338799038975365611 200 152 18059852874404581031 20510252 161 18342739593890678017 21267235 1 18410301332117148963 21501502 16 18410295847385558461 221490 88 18264213680315704642 2297311 6 18342469123189995774 2334 1 18194 [...truncated...] > 373.91 8.52 2.75 0.62 1.64 1.53 0 -2.1 0 -0.79 0 -0.01 0.02 0 > 796274 > 2136 > 2 5 10 $$$$ 5564 Mrv0541 06191410013D 24 25 0 0 0 0 999 V2000 -1.9929 2.6476 1.0550 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9959 -1.2993 1.2086 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9750 -1.7896 0.3951 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0044 1.1637 -0.6411 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9872 0.5101 -2.4666 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1584 0.5912 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1835 0.4855 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1581 0.2636 -1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3454 0.3342 1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1753 1.0681 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3345 -0.7824 -0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3449 -0.3210 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5321 -0.2503 1.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3536 0.3617 0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5127 -1.4885 -0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5320 -0.5780 0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5223 -0.9166 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5831 0.5915 1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5637 -1.2373 -1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1242 -0.5762 -1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 -0.4429 2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1418 0.8067 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6314 -2.4828 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7799 0.2175 -2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 24 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 17 2 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 M END > 382 > 289.542 > C12H7Cl3O2 > 5564 > 6 > 1 4 10 11 3 2 7 12 9 6 8 5 > 24 1 -0.18 10 0.18 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.18 17 0.18 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 23 0.15 24 0.45 3 -0.18 4 -0.17 5 -0.53 6 0.08 7 0.08 8 0.08 9 -0.15 > 2 > 4 1 4 acceptor 1 5 donor 6 6 8 9 12 13 16 rings 6 7 10 11 14 15 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 000015BC00000001 > 499398 > 20297 > 1100329 8 14458612900684903177 11046707 91 18260822674860138882 11132069 177 17346602989065744639 11578080 2 17969762202892284732 12236239 1 18113620083744990613 12251169 10 17203602730954164746 12633257 1 17060331976356606507 12892183 10 18201144465508085706 13581323 91 18343301465728160374 13583140 156 17702359798748983642 14178342 30 18270404867019377529 14420673 8 17767127506141698702 14576447 43 17095234805376868842 15219456 202 16558752286757508828 15653759 3 17632294566513529424 15885798 251 18271811276257975875 16752209 62 18408595955834218143 16945 1 18273221876356214725 17804303 29 18131638880453945053 1813 80 17749957635778109958 18186145 218 13334726947484469949 18219364 16 15769479972329369672 18222031 100 17987524878522493983 19049666 15 16986889933959722309 19422 9 18114188522703571972 19784866 240 17822007601352765675 200 152 17095239215775115713 20279233 1 17274820238000054837 20361792 2 17967524696760486229 204376 136 14836107893448397574 20645477 70 [...truncated...] > 343.72 8.82 1.84 1.54 1.16 0.83 -0.48 -4.92 3.31 -2.22 0.44 1.55 -0.01 -0.57 > 716971 > 1985 > 2 5 10 $$$$ 5569 Mrv0541 06191410013D 39 39 0 0 0 0 999 V2000 4.3898 -1.3785 -0.1180 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 0.4161 -1.3353 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4516 0.5759 0.8331 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1771 -3.4950 0.1302 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4022 3.5104 -0.3846 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.7127 -2.3786 0.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5554 2.5235 -0.2693 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8107 0.0779 -0.0856 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4605 -2.4182 0.0660 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3033 2.4787 -0.2937 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5358 0.1922 1.1569 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5690 0.0243 -1.3371 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4096 0.0311 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5739 0.3105 2.3344 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0253 -0.3420 -1.0707 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2631 -1.1969 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 1.2115 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3923 -0.0629 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6569 -1.2437 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7341 1.1646 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2903 0.4790 3.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8690 -0.3670 -2.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8830 -0.1127 -0.1987 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1769 -0.6783 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1779 1.0811 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1308 -0.7213 -2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5217 0.9829 -1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9126 1.1765 2.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 -0.5817 2.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5033 0.3819 -0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0978 -1.3283 -0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1898 -2.1896 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 2.0673 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9041 1.3854 3.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9408 -0.3773 3.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5644 0.5577 4.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8724 0.6133 -2.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4817 -1.1031 -3.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9039 -0.6338 -2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 21 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 22 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 M CHG 4 4 -1 5 -1 9 1 10 1 M END > 383 > 335.279 > C13H16F3N3O4 > 5569 > 8 > 1 2 > 21 1 -0.34 10 0.91 11 0.37 12 0.37 13 0.1 16 0.13 17 0.13 18 -0.14 19 -0.15 2 -0.34 20 -0.15 23 1.16 3 -0.34 32 0.15 33 0.15 4 -0.52 5 -0.52 6 -0.52 7 -0.52 8 -0.84 9 0.91 > 8 > 10 1 21 hydrophobe 1 22 hydrophobe 1 4 acceptor 1 4 anion 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 acceptor 1 8 cation 6 13 16 17 18 19 20 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000015C100000001 > 921128 > 50909 > 10693767 8 18129074802412259391 10967382 1 18409446998992487662 11680986 33 18052811739284330908 12236239 1 17918274247333325671 12553582 1 18337687385706983676 12592029 89 18186792561336595763 13140716 1 18265338498344261560 13583140 156 16877949381798822508 13911987 19 18261118499285708390 13965767 371 16765403161110710361 14787075 74 17345175886869938985 14790565 3 18337408066271891740 15309172 13 18338252482848647498 16752209 62 18335134237997355644 16945 1 18409456886112672044 17492 54 18334846234559624655 19010151 120 18272085002512622693 200 152 17774996921156002199 20510252 161 18342172216348603552 21029758 11 18341321271135948341 229495 10 17838632058540677553 2334 1 17905330976607709924 23402539 116 18342448223219614189 23419403 2 17556002929655062667 23493267 7 16950564350484836608 23557571 272 14764083254372882857 23558518 356 17609776396726041808 23559900 14 18339640148871045364 2748010 2 18050850210840818676 298252 57 18042105661737395915 3286 77 1706032 [...truncated...] > 413.09 7.13 2.73 2.1 3.44 0 -2.2 1.09 3.24 0.13 0.19 -3.17 -0.59 -0.75 > 859474 > 2372 > 2 5 10 $$$$ 5794 Mrv0541 06191410013D 54 55 0 0 0 0 999 V2000 4.2715 1.9262 0.3780 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2391 0.3615 2.2106 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4923 -2.0478 0.7254 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2344 -1.5852 0.6982 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9897 1.1050 0.5558 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6842 -0.3234 -0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 -1.2363 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7829 -0.5114 -2.1060 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5477 0.7744 -0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4352 -1.3612 -3.2038 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3712 0.9240 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 -2.4113 0.1217 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5100 -1.0619 1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3529 0.0304 1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5004 -1.5762 -4.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8184 1.5631 1.6622 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4090 -3.1338 0.7330 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3352 3.3162 -0.0886 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6932 -2.6926 1.4084 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4106 2.2432 -0.1831 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0078 2.8364 -0.6689 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9572 0.0636 0.5050 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4429 -1.1284 1.2890 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9486 3.9254 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5294 0.4733 -2.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1849 -0.9312 -1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5774 1.4881 -1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7406 -2.3371 -2.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3495 -0.8701 -3.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 -2.8059 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1911 -3.2340 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5074 -1.7546 2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9936 -2.1767 -5.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2087 -0.6210 -4.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4077 -2.1020 -4.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 2.3877 2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8989 1.4140 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9786 -3.9858 1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6187 -3.4259 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6737 4.2146 -0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1848 3.5870 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4128 -3.5185 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4799 -2.3826 2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5794 1.9676 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3478 2.6277 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6428 1.9614 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1466 2.5272 -1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9028 0.4132 0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1160 -0.2234 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1886 -1.9308 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2429 -0.8297 2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7608 4.2363 0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0067 3.5596 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 4.8049 -1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 12 1 0 0 0 0 3 17 1 0 0 0 0 4 19 1 0 0 0 0 4 23 1 0 0 0 0 5 20 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 12 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 10 15 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 2 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 M END > 384 > 338.4385 > C19H30O5 > 5794 > 12 > 1 49 16 51 29 35 43 55 26 47 9 48 50 31 18 38 19 36 17 39 20 59 15 30 56 8 52 27 22 60 12 45 54 24 14 32 42 25 21 13 58 4 46 44 2 33 28 57 5 23 11 6 41 40 37 34 7 10 3 53 > 21 1 -0.36 11 0.08 12 0.42 13 -0.15 14 0.08 16 0.56 17 0.28 19 0.28 2 -0.36 20 0.28 22 0.28 23 0.28 27 0.15 3 -0.56 32 0.15 4 -0.56 5 -0.56 6 -0.14 7 -0.14 8 0.14 9 -0.15 > 136 > 9 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 2 11 14 16 rings 6 6 7 9 11 13 14 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000016A200000001 > 436645 > 45836 > 10764073 3 18046614617453092286 11488393 25 17559128570756328702 11582403 64 17917136282268048526 11725454 13 17989202676598825690 12741549 16 12414972530076505916 12969540 114 16630247025600406346 13402501 40 18412542132999592241 13965767 371 17388246841364349955 14081887 123 18336549330969106489 14289585 56 14691755202044694552 15322535 138 17973152938255091745 20739085 24 16298388002405133958 21756936 100 18268415993110604328 235170 7 17489591143521920239 24941158 1 17130155199700106743 469060 322 17702367628580028629 474144 1 17242192325283509061 550186 7 18341619256293583276 5951187 136 17409365075627388229 7064713 232 18041842809849364629 > 464.56 9.54 4.28 2.87 4.36 2.18 4.27 5.16 -6.09 4.06 -0.09 -2.5 -2.07 2.63 > 935586 > 274 > 2 5 10 $$$$ 5853 Mrv0541 06191410013D 20 19 0 0 1 0 999 V2000 3.2288 0.6477 0.9240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5223 -1.6782 1.1937 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2391 -0.7081 -1.4454 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9569 0.0717 -0.4660 P 0 0 1 0 0 0 0 0 0 0 0 0 -2.1005 1.1667 -0.1262 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3306 -1.1894 0.4834 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8083 1.8868 -0.5101 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8687 -0.2745 -1.9251 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5694 0.6963 0.2449 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8189 -0.1963 0.2188 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4240 1.5051 1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5061 -1.9277 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3701 1.0059 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0211 1.6160 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4018 1.9931 1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6801 2.2036 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4690 0.6181 1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 -2.4171 -0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3779 -1.2686 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6379 -2.6899 0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 M END > 385 > 257.437 > C4H8Cl3O4P > 5853 > 6 > 3 7 4 2 9 5 10 6 8 1 > 13 1 -0.29 10 0.87 11 0.28 12 0.28 14 0.4 2 -0.29 3 -0.29 4 1.24 5 -0.55 6 -0.55 7 -0.68 8 -0.7 9 0.28 > 4 > 3 1 7 acceptor 1 7 donor 1 8 acceptor > 12 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 000016DD00000003 > 147207 > 15224 > 12382932 28 18335692811141660784 12423570 1 9956296004142142822 12524768 44 18129094533343550116 12932764 1 17385435497706736536 14648413 74 17774449286987327864 15775835 57 17894905217889351618 16945 1 18113907030605124861 20201158 50 18042668675851660571 20645464 45 18343299228219023856 20653085 51 16916228745770090617 20653091 64 18262800790841803792 20715346 28 17775012283968975316 23235687 12 16732984197987961350 23526113 38 17199974157856816838 23552423 10 18188214328686601991 3248919 1 18343577439099879620 5084963 1 17560538273158799303 68250623 7 18052853434805722261 > 232.94 4.27 1.94 1.45 0.44 0.15 0.4 -0.15 -1 -0.89 -0.45 0.35 0.23 -0.12 > 398057 > 1568 > 2 5 10 $$$$ 5889665 Mrv0541 06191410013D 49 51 0 0 0 0 999 V2000 -2.7628 -5.0749 -1.1919 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4603 3.1309 -1.2209 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5273 0.4836 2.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9981 1.2092 -1.7964 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6298 0.3643 0.2892 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 1.4493 0.3598 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3467 1.9816 -0.9187 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2969 1.3716 0.4384 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0401 3.3005 -1.2359 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9162 2.7127 0.0685 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0696 0.9197 1.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0623 -0.1660 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6052 0.8719 1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5387 -0.0239 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6395 -1.3846 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0723 0.5303 -0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3254 -0.4512 1.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4571 0.6634 -0.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8309 -2.4275 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0835 -1.4461 -1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 0.2394 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7102 -0.3181 1.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4913 -3.5756 0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7439 -2.5941 -1.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9478 -3.6588 -0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3283 0.3141 -2.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2007 1.5782 0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5916 1.2360 -1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 2.1190 -0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6259 1.0617 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6070 0.6000 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7625 4.0808 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7532 3.6455 -2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0062 2.6252 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6683 3.4849 0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0845 1.7674 1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4377 0.8635 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8957 -0.8863 2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4812 -2.3740 2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9232 -0.6282 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3421 -0.6512 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6435 -4.3973 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0926 -2.6455 -2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4315 -0.1986 -3.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0720 -0.4177 -2.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7533 0.8977 -3.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9945 1.6992 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8123 2.4363 0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2835 1.5289 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 2 0 0 0 0 4 18 1 0 0 0 0 4 26 1 0 0 0 0 5 21 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 22 2 0 0 0 0 17 38 1 0 0 0 0 18 21 2 0 0 0 0 19 23 1 0 0 0 0 19 39 1 0 0 0 0 20 24 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 386 > 387.857 > C21H22ClNO4 > 5889665 > 8 > 1 29 21 26 12 4 24 8 16 31 27 30 34 18 9 22 33 32 20 23 15 28 10 17 5 13 3 25 19 2 14 7 6 11 > 35 1 -0.18 10 0.28 11 0.62 12 -0.06 13 -0.14 14 0.03 15 0.03 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.56 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 0.18 26 0.28 27 0.28 3 -0.57 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.36 6 -0.66 7 0.3 8 0.3 9 0.28 > 72 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 14 16 17 18 21 22 rings 6 15 19 20 23 24 25 rings 6 2 6 7 8 9 10 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0059DE8100000001 > 1054627 > 35528 > 105312 117 18341334409398448965 10815517 723 18057890333019563903 11101153 10 17831860523340935708 11115154 58 17832691754168542727 11578080 2 17986948755224375272 11991303 11 18338248106477881175 12160290 23 18341342183500543963 12714826 92 17915757563653876386 12788726 201 18262520432715105543 13149001 5 17916852621226584625 133893 2 17621331134605242267 13583140 156 18260272962133399496 13681431 1 17259335000029606587 13899415 180 17552055712871051559 13911987 19 18341607062829410001 14251757 17 16415181378660230645 15131766 46 14925943568157652646 15163728 17 18046647615391233773 15463212 79 18335405864255230705 15664445 248 17256802829003737645 15849732 13 17972310716890771578 16752209 62 18341602767650928939 17539 30 18197489830390968199 17980427 26 17198292996499709211 1813 80 17624144093007684295 19958102 18 18343021077457817335 20197701 30 18338231536277300851 21344244 181 17417819400832015575 21756936 100 17460056139480601572 23227448 37 18338236076079279980 [...truncated...] > 529.06 10.48 4.87 2.02 13.07 5.04 0.54 -8.04 1.49 -10.19 2.07 1.08 -0.11 -0.41 > 112075 > 2981 > 2 5 10 $$$$ 5943 Mrv0541 06191410013D 5 4 0 0 0 0 999 V2000 0.7071 1.2237 -1.0849 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3068 -0.9165 0.7922 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0190 -1.1147 -0.9456 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9949 0.8076 1.2378 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0002 0.0004 C 0 0 2 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 5 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 M END > 387 > 153.823 > CCl4 > 5943 > 4 > 1 > 5 1 -0.29 2 -0.29 3 -0.29 4 -0.29 5 1.16 > 0 > 0 > 5 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000173700000001 > 683 > 0 > 139733 1 11253033861690375803 5943 1 13786702371411197958 > 110.38 1.51 1.51 1.51 0.13 0 0.03 -0.32 0.21 -0.04 -0.24 -0.1 0.31 -0.79 > 162428 > 818 > 2 5 10 $$$$ 60027 Mrv0541 06191410013D 22 24 0 0 0 0 999 V2000 5.2118 -1.4358 0.0011 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.2116 -1.4357 0.0002 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -1.2218 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 1.6320 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1616 -0.4920 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1616 -0.4919 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1616 0.9022 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1617 0.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3668 -1.1933 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3668 -1.1934 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3668 1.6035 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3668 1.6035 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 -0.4929 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5734 -0.4929 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 0.9031 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5734 0.9031 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3571 -2.2805 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3571 -2.2806 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3744 2.6899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3743 2.6899 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5066 1.4607 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5066 1.4606 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 M END > 388 > 341.983 > C12H6Br2O2 > 60027 > 4 > 1 > 22 1 -0.11 10 -0.15 11 -0.15 12 -0.15 13 0.11 14 0.11 15 -0.15 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.11 20 0.15 21 0.15 22 0.15 3 -0.17 4 -0.17 5 0.08 6 0.08 7 0.08 8 0.08 9 -0.15 > 4 > 7 1 1 hydrophobe 1 2 hydrophobe 1 3 acceptor 1 4 acceptor 6 3 4 5 6 7 8 rings 6 5 7 9 11 13 15 rings 6 6 8 10 12 14 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000EA7B00000001 > 446122 > 35598 > 10062212 137 18340761568161744415 10608611 8 18410570690912054785 10967382 1 18338799025731403783 11132069 177 18411974754517910000 11471102 20 18409727391526611388 11806522 49 18336826489408316943 12032990 46 18410858762958051393 12403259 226 18410567392377359844 12715332 25 17989484142953901527 12916754 54 18410857667989531713 13288520 33 18411702054143599782 13675066 3 18131624574260786506 13690532 89 18409729564516305954 13862211 1 18410852165894170119 14115302 16 17676496097897175023 14144814 61 18410855451580542289 14325111 11 18410575088963652257 15196674 1 18410575088958247589 15442244 35 18266741285965268280 15536298 74 18341893009024681392 16945 1 18194683665862338696 17802600 8 18410570686616704224 17804303 29 18412266112309307684 18186145 218 17821722836425441686 18522853 276 18413669123268698536 19422 9 18410579482709810884 200 152 18202280307831435235 20028762 73 18059570334345475991 20510252 161 18272653437429431585 20645477 70 18410856564357152974 2126 [...truncated...] > 329.42 9.93 1.9 0.62 0 0.24 0 -4.75 0 0 0 0 -0.03 0 > 706502 > 1895 > 2 5 10 $$$$ 60059 Mrv0541 06191410013D 22 24 0 0 0 0 999 V2000 -4.9842 -1.0790 0.0001 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.2251 -1.3438 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4868 1.4980 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -0.5104 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7369 0.8777 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4488 -0.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5767 0.6647 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1291 -1.0984 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8725 1.6867 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5846 -1.5325 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8411 1.2525 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2663 -0.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1383 1.0999 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8504 -0.9457 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9784 0.4444 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2191 -2.1820 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7803 2.7691 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4927 -2.6150 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9485 2.3336 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0164 1.7406 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7382 -1.5716 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9655 0.8975 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 M END > 389 > 263.087 > C12H7BrO2 > 60059 > 4 > 1 > 22 1 -0.11 10 -0.15 11 -0.15 12 0.11 13 -0.15 14 -0.15 15 -0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.17 20 0.15 21 0.15 22 0.15 3 -0.17 4 0.08 5 0.08 6 0.08 7 0.08 8 -0.15 9 -0.15 > 4 > 6 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 6 2 3 4 5 6 7 rings 6 4 5 8 9 12 13 rings 6 6 7 10 11 14 15 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000EA9B00000001 > 436634 > 30523 > 10608611 8 18410570665321534124 10967382 1 18338516442684792262 11132069 177 18411694370505032072 11471102 20 18410008866276514206 11806522 49 18409165545490652343 12032990 46 18411422790948277031 13221675 6 18411136939415806934 13296908 3 18410292480109982414 13380535 76 18409167718575578402 13690532 89 18409165523968258575 13862211 1 18411132567608961783 14115302 16 17677059043756043663 14144814 61 18410573955260772992 14252887 29 17989218039749266222 14325111 11 18410856538307611744 14576447 43 18056465382591531775 14790565 3 15739398816574261645 15196674 1 18410573967976921669 15442244 35 18122624955517951370 15536298 74 18342738507659545120 16945 1 18338517572266530820 17802600 8 18410851066376760936 18186145 218 18040714723445472254 18522853 276 18413107268790329073 19422 9 18412267203014638617 200 152 18201712968991032855 20510252 161 18272371940793235649 20645477 70 18411698764135672478 21267235 1 18411145731287968230 21501502 16 18338801117406987184 21501925 [...truncated...] > 302.9 8.22 1.75 0.61 2.82 0.18 0 -1.98 0 0.06 0 0.05 -0.01 0 > 664972 > 1688 > 2 5 10 $$$$ 60312 Mrv0541 06191410013D 22 24 0 0 0 0 999 V2000 -2.3143 -3.0449 0.0015 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.1780 -1.2476 -0.0035 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.9421 2.1460 0.0013 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2200 -1.7938 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.3727 1.6640 -0.0003 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0686 -1.2629 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1944 1.5881 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0597 -0.4825 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9983 0.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2613 -0.5850 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3228 0.8078 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2946 -1.1302 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1713 1.6639 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4345 -1.3388 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5577 1.4554 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4691 -0.3773 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4076 1.0174 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6708 -0.6922 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7322 0.7025 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1065 2.7496 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3715 -2.4245 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5907 2.5423 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 18 19 2 0 0 0 0 M END > 390 > 578.671 > C12H3Br5O2 > 60312 > 6 > 1 > 22 1 -0.11 10 0.08 11 0.08 12 0.11 13 -0.15 14 -0.15 15 -0.15 16 0.11 17 0.11 18 0.11 19 0.11 2 -0.11 20 0.15 21 0.15 22 0.15 3 -0.11 4 -0.11 5 -0.11 6 -0.17 7 -0.17 8 0.08 9 0.08 > 4 > 10 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 acceptor 1 7 acceptor 6 10 11 14 15 18 19 rings 6 6 7 8 9 10 11 rings 6 8 9 12 13 16 17 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000EB9800000001 > 567967 > 50825 > 10616163 171 18339645671360575238 10967382 1 18410855481640064455 11405975 8 18410292489227587474 11578080 2 16914804002065394083 12107183 9 18048875195730856218 12236239 1 18113617880854081176 12390115 104 18200329748861673249 12403259 415 18131064978218375033 12507560 40 18411138047506683372 12788726 201 17489033655991764832 13073987 5 18410012143299644416 13140716 1 18410573976651239634 13167823 11 18408321081821581122 13862211 1 18412542141721551015 14341114 176 18409454708195156682 14790565 3 18124038923345921121 15042514 8 18265057015179237899 15196674 1 18410575076089040036 15442244 35 18410292489090417586 15536298 74 18413107256316838216 16945 1 18266741462343861317 17492 89 18337391655602689250 17804303 29 18412546491884644108 1813 80 17095241423757617020 18186145 218 17822005393955528510 19141452 34 18409448063806747428 19591789 44 18409448046917424747 200 152 18131348618084981481 20510252 161 18271810103605492153 20645477 70 18341896269063342206 21065198 57 [...truncated...] > 408.98 11.93 2.79 0.64 4.22 0.82 0 -1.11 0 -1.24 0 -0.01 0.02 0 > 832778 > 250 > 2 5 10 $$$$ 608116 Mrv0541 06191410013D 30 31 0 0 0 0 999 V2000 -4.7205 -1.5662 0.0945 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6881 -1.6146 0.2249 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0057 1.4916 -0.2844 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2432 0.6833 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2788 0.6473 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0560 2.7319 0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7794 0.0839 -1.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 0.6072 -1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8754 0.5267 1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4881 -0.0336 1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9479 -0.6720 -1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3136 -0.1608 -1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0439 -0.2293 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6457 -0.8015 1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5802 -0.8287 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5586 -0.8652 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 1.9266 -1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9212 3.3569 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1525 2.4665 1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8451 3.3441 0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 0.1951 -2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9752 1.1514 -2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 0.9728 1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7987 0.0113 1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3553 -1.1341 -2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0209 -0.2065 -1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5313 -0.3493 2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8262 -1.3434 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9476 -1.9054 -0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6953 -2.0322 1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 29 1 0 0 0 0 2 16 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 17 1 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 9 13 2 0 0 0 0 9 23 1 0 0 0 0 10 14 2 0 0 0 0 10 24 1 0 0 0 0 11 15 2 0 0 0 0 11 25 1 0 0 0 0 12 16 2 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 M END > 391 > 214.2598 > C14H14O2 > 608116 > 6 > 1 3 2 4 > 25 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 0.08 2 -0.53 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 0.29 30 0.45 4 -0.14 5 -0.14 7 -0.15 8 -0.15 9 -0.15 > 2 > 5 1 1 donor 1 2 donor 1 6 hydrophobe 6 4 7 9 11 13 15 rings 6 5 8 10 12 14 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0009477400000001 > 460585 > 25371 > 10618630 7 18411419479755299718 11046707 91 18341049631744718770 11543360 7 15936415562752062078 11578080 2 18337657672575636580 12251169 10 15482669095637713073 12363563 72 18411698785546685474 12507560 40 14979685359628467184 12553582 1 18202002152727255918 12633257 1 15769768078619813354 12707595 3 18409441522698208053 12892183 10 15913337853051324647 13296908 3 18411973667759503589 13581323 91 16630252475866288749 13705890 14 17458064867813583740 14576447 43 17821728313063041514 15239191 94 18410014346697222223 15375462 189 18410301336417131248 15653759 3 16128660738414830515 15906896 17 17975136439866990705 16945 1 17531536472053738472 1741750 31 8790590512309684812 17804303 29 16343162258717819797 1813 80 18201730556333880156 18186145 218 14562536175657604956 19422 9 18409177605394920069 200 152 18040999522784794818 20112054 13 11455888070320163794 20281475 54 18261397779781932873 20361792 2 18413384354189403845 20645477 70 18041277754945366991 20671657 53 18410 [...truncated...] > 317.53 7.72 1.73 1.34 0.02 0.97 0.1 -5.6 -0.06 -0.09 -0.29 0.07 -0.03 -0.46 > 684068 > 1753 > 2 5 10 $$$$ 61529 Mrv0541 06191410013D 23 24 0 0 0 0 999 V2000 3.7414 -1.7313 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7638 -1.9473 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3405 0.4053 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0894 0.1836 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 -0.6657 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8241 1.7149 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7779 0.0759 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7791 0.0772 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6105 -0.4278 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 1.9528 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 0.8814 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1563 -0.1380 -1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1575 -0.1369 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8461 -0.2443 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1431 2.5629 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2555 0.1561 -2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 0.1583 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5731 2.9722 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1597 1.0836 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6925 -0.2219 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6947 -0.2199 2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9193 -0.4109 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5235 -2.5550 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 5 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 15 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 13 2 0 0 0 0 8 17 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > 392 > 204.652 > C12H9ClO > 61529 > 4 > 1 2 3 > 21 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.45 5 0.08 6 -0.15 7 -0.15 8 -0.15 9 0.18 > 1 > 3 1 2 donor 6 3 5 6 9 10 11 rings 6 4 7 8 12 13 14 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0000F05900000001 > 423078 > 15223 > 10219947 1 18410857663636321184 10608611 8 18040709286164906613 11471102 20 18409445890516463301 12032990 46 18336268938239582986 12236239 1 17703792535071592937 12932764 1 17530678822998163843 13296908 3 17894631461032064947 13538477 17 17417807396244974063 13581323 91 15068335735497385353 14144814 61 17988927790217562721 14251717 144 18411976974878864942 15219456 202 18040433312951299725 15653759 3 17240202140237896457 15775835 57 17917435375205472969 16945 1 18410856598716728740 17844478 74 17967254208552906525 1813 80 18058183726092034886 18175812 5 17749390398919455543 18186145 218 18342742948270815388 19049666 15 17749941151234431781 19422 9 17917993897163461903 200 152 18272925021243833989 20201158 50 18186519882383926139 20279233 1 17749104521527419969 204376 136 18122060077330429656 20645477 70 18409440375863026911 20715346 28 17821729484998003049 20871998 22 18056487149459199454 21061003 4 18335989661884954467 21639500 275 18340479092383950212 21730867 7 182 [...truncated...] > 284.11 6.51 1.66 1.04 1.17 0.09 0 -1.46 0 -2.03 0 1.04 -0.02 0 > 610784 > 1578 > 2 5 10 $$$$ 61585 Mrv0541 06191410013D 42 43 0 0 0 0 999 V2000 -1.6344 -3.2443 -0.5658 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0885 1.7796 0.0414 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1509 0.7472 0.5060 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8512 0.9118 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6806 -0.6299 0.0138 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1959 -0.4478 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0047 2.9529 1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3912 2.2902 -1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4805 1.3010 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4659 0.3113 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 0.7024 -0.0388 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2250 -1.4353 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1157 -1.0471 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6158 0.1678 -1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6672 0.1278 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1830 2.2420 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5735 -2.8466 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3617 -3.8830 0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1606 0.9834 0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1972 0.7243 1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0340 -0.8287 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0234 -1.4138 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7353 2.6172 2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2499 3.6837 0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9655 3.4756 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3335 2.8492 -1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5981 2.9573 -1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4755 1.4707 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7045 2.3603 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8957 -1.8026 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1221 0.5440 -2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 -0.9265 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6654 0.4822 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6558 -0.9675 1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7181 0.4394 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2122 0.4768 2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7795 2.7120 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7499 2.7394 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 2.4493 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8875 -3.4682 1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0763 -4.2230 -0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2302 -4.7329 0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 12 2 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 M END > 393 > 244.3719 > C17H24O > 61585 > 6 > 1 5 3 4 2 6 > 14 1 -0.57 10 -0.14 11 0.14 12 0.09 13 -0.15 17 0.42 18 0.06 2 0.14 29 0.15 30 0.15 4 -0.14 5 0.14 6 -0.14 9 -0.15 > 26 > 5 1 1 acceptor 3 2 7 8 hydrophobe 4 11 14 15 16 hydrophobe 5 2 3 4 5 6 rings 6 4 6 9 10 12 13 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0000F09100000001 > 661968 > 25453 > 10967382 1 17618223910001682538 1100329 8 17979077407805967155 11322862 65 18340218460930948278 11578080 2 12821584720013657234 11680986 33 17832700180234188491 12173636 292 18411703175051423661 12553582 1 17617664696997499498 12592029 89 18265059041606580395 12730499 353 18192432966388924285 12788726 201 18121217838269353290 13140716 1 18122626325253790466 13538477 17 18189329233735642730 13583140 156 17168132460046368872 14022347 108 17830192533609151834 14178342 30 18196369225830720233 14614273 12 18261107418671270621 14648413 74 17832147117479949513 14790565 3 18339375166273936865 15042514 8 18264773331702971003 15309172 13 18410302384505332633 15490181 7 18410295774403061799 15669948 3 18264209278322080428 16752209 62 18336533988839139735 16945 1 18411982498227718124 18186145 218 18272093742992765348 18785283 64 17616835240128497697 19591789 44 18338809909210706566 19868273 325 17906174305899279118 20028762 73 17841446031363055495 20510252 161 1834302443178494071 [...truncated...] > 364.56 5.39 4.01 1 3.02 3.73 0.1 -3.58 0.04 -1.26 -0.24 0.19 -0.36 -0.21 > 770839 > 2105 > 2 5 10 $$$$ 61899 Mrv0541 06191410013D 55 56 0 0 1 0 999 V2000 -4.5477 -0.0286 -0.0828 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7116 -0.2963 -0.1378 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.4284 -0.5380 -0.7951 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2439 -1.7556 -0.1254 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4113 0.7606 -0.7916 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5897 -1.4677 -0.2646 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3775 0.8805 -0.7135 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9358 -1.2193 0.4267 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7087 1.1278 0.0042 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5930 -2.1422 -0.7528 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8942 1.2196 0.5896 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6933 -2.3557 0.2971 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7425 2.4977 0.5607 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0960 -1.9855 -0.2038 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0672 2.4502 -0.2152 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3067 -0.4856 -0.4629 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2752 1.8738 0.5394 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2788 0.3672 0.8096 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8408 -1.1922 1.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4619 2.2891 -0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 -0.7954 -1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3599 -2.6605 -0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3366 -1.5861 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0578 1.5848 -1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 0.5643 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1873 -2.3649 0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7681 -1.6928 -1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5445 0.7424 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8115 1.8023 -0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6118 -2.0399 0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5391 1.3732 1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9003 -1.4199 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4688 -3.0809 -1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4423 0.4216 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0201 1.4217 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6932 -3.4149 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4801 -1.8010 1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9421 2.8110 1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1253 3.2917 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2995 -2.5361 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8350 -2.3263 0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3268 3.4934 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9450 1.9715 -1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 -0.1310 -1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2854 -0.3548 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3740 2.3984 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 2.1195 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4368 0.1137 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1745 0.1287 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 -2.1653 2.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1320 -0.4403 2.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8146 -0.9464 2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8811 3.2152 -0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7008 2.0749 -1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4166 2.4505 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 4 10 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 11 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 19 1 0 0 0 0 8 30 1 0 0 0 0 9 20 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 M END > 394 > 281.4766 > C18H35NO > 61899 > 6 > 18 220 49 183 143 208 191 105 154 206 188 167 62 195 178 176 204 101 112 180 216 147 10 118 140 144 223 19 138 164 210 218 79 170 212 125 211 23 88 156 173 196 111 60 72 25 66 221 58 98 151 219 198 31 150 59 107 83 136 71 186 205 120 77 29 92 78 130 160 192 207 165 97 100 145 47 102 215 123 7 95 94 103 174 214 169 116 124 148 32 22 146 224 149 84 139 202 184 197 128 73 53 41 126 43 158 201 155 131 117 222 56 8 199 187 121 104 152 153 190 127 80 168 33 81 85 64 3 109 76 70 11 24 54 2 113 203 5 213 26 69 110 12 82 67 37 1 193 159 89 181 20 194 90 86 171 57 21 14 38 34 52 61 157 177 115 185 16 129 99 74 141 179 30 55 166 172 135 44 162 96 163 63 189 200 39 91 182 108 106 134 65 133 119 4 35 75 68 48 27 175 87 9 114 217 6 40 132 161 51 209 93 45 122 46 42 36 142 15 13 137 50 28 17 > 7 1 -0.56 2 -0.81 3 0.27 6 0.27 7 0.27 8 0.28 9 0.28 > 46 > 3 1 1 acceptor 1 2 cation 6 1 2 6 7 8 9 rings > 20 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0000F1CB00000012 > 425708 > 15223 > 10493431 412 18125151887037465360 1100329 8 17187003090556645320 11045977 3 18261676969546404950 11578080 2 17024570219013362606 11595378 159 15936968518348377645 12422481 6 18195781086727038448 12507560 40 18408887334873644461 12592029 89 18339082704385105258 12596602 18 17060059323331983554 13140716 1 18337681806665629497 13583140 156 17845363526144631425 13675066 3 18408042922311436812 14251751 93 18338789130311461217 14251757 17 18336543807166163632 14790565 3 18121502629383452660 14866123 147 17334502605740469202 15196674 1 18411979161481299334 15219456 202 18409729564790580183 15256400 18 18411135818429693532 15536298 74 18343018900199132222 1601671 61 18411135810382720556 17349148 13 16917349229596552813 17834074 16 18409165523715103012 1813 80 16950281810419508260 18785283 64 18190466145891555804 20645477 70 18201717345140812060 21065198 57 18408603630429326439 21065199 12 18335985349911999073 21279426 13 18267866086234162204 21524375 3 17842843497091132453 23 [...truncated...] > 400.74 10.29 3.08 1.06 2.26 0.5 -0.33 1.31 -1.42 -1.84 -0.01 0.59 -0.15 1.43 > 776241 > 2418 > 2 5 10 $$$$ 6129 Mrv0541 06191410013D 26 27 0 0 0 0 999 V2000 -1.4845 -0.2708 -0.9191 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1104 -0.0871 1.3126 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5794 0.4872 -0.3886 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8021 0.1554 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0482 -0.3649 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 -0.7265 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1914 -1.7516 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6591 1.5421 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1145 0.5168 0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 -2.1016 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1213 -2.6131 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 2.4034 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9547 1.8917 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3791 0.0370 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6989 0.8820 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1401 -2.1735 0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2822 1.9773 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0813 0.1390 0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9318 -2.7801 -0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2454 -3.6836 0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6059 3.4738 -0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 2.5628 0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6807 0.5459 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5555 0.2588 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9304 1.9273 0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4733 0.7660 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 M END > 395 > 201.2212 > C12H11NO2 > 6129 > 6 > 1 6 12 11 15 13 10 14 16 7 17 5 8 18 4 3 20 19 2 9 > 21 1 -0.23 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.78 15 0.3 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.37 3 -0.73 6 0.08 7 -0.15 8 -0.15 9 -0.15 > 3 > 4 1 2 acceptor 1 3 donor 6 4 5 6 7 10 11 rings 6 4 5 8 9 12 13 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 000017F100000001 > 429366 > 20324 > 10465860 228 18341618083588273489 10967382 1 18410289194676356868 10980938 120 18409726253149313845 11471102 20 18409725132220897957 11471102 22 18261398823110845899 11640471 11 17846505815936741729 12346645 6 18411980239122406294 12403259 327 16732975474851920033 12491281 212 18047187742041002504 13140716 1 18265041600240185354 14251717 144 18411129226002677151 14790565 3 18408895044504400276 15442244 35 18052258388857246321 15501101 241 18187365376729117127 15775835 57 18202001066306517633 15906896 17 17912360141179924502 16945 1 18409438203036602478 18186145 218 18342454846233381221 19049666 15 17679293084032745917 20157964 124 18339074888278226229 20510252 161 17404582667875497640 20559304 39 18340771429406578097 20645477 70 18338792317673184159 20871998 22 17981324487102661734 21041028 32 18049998896783351642 21524375 3 18199749309379007173 21639500 275 18338781373779892477 22854114 111 18411700980665441813 2334 1 17904758126759920100 23557571 272 138298359042070 [...truncated...] > 291.97 5.87 2.57 0.82 7.46 0.57 0.07 -2.88 1.16 -2.05 -0.08 0.25 0.01 -0.19 > 63128 > 1591 > 2 5 10 $$$$ 6197 Mrv0541 06191410013D 43 44 0 0 1 0 999 V2000 -0.4952 0.9739 -1.8441 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4809 2.1301 -0.2271 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5406 -2.1770 0.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3241 2.0439 1.7412 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9111 -0.0645 1.0236 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4294 -0.0171 0.1297 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1221 -1.9339 -0.0625 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8220 -1.3102 -0.5933 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1844 0.5948 -0.5076 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9298 0.3979 0.6352 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2627 -0.9050 -0.0999 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6075 0.9540 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9732 -0.4036 -0.5222 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2255 0.1751 -1.1863 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9419 -2.5437 1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0664 1.4051 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3653 -0.8370 -1.2430 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7077 1.4459 -0.4941 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9775 -1.1103 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3172 1.1816 0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2102 -0.2291 1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9655 -1.1233 -1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0436 -2.0736 -0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3960 -2.7576 -0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0682 1.5021 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7942 0.2044 1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1742 -1.3477 0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4840 -0.6786 -1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1825 -0.7401 0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7193 -1.2909 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9747 0.4329 -2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1602 -3.3108 1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6645 -1.8003 2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8694 -3.0229 1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8483 2.3270 1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2193 1.6758 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0052 0.9968 0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1678 -0.4636 -1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0142 -1.7854 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9321 2.2091 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5032 1.8998 -1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4742 0.1842 -2.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3385 -0.2385 1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 42 1 0 0 0 0 2 12 2 0 0 0 0 3 19 2 0 0 0 0 4 20 2 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 43 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 24 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 M END > 396 > 281.3474 > C15H23NO4 > 6197 > 6 > 8 18 20 25 4 2 16 5 9 15 22 7 21 12 14 24 6 10 19 13 3 1 23 17 11 > 15 1 -0.68 10 0.06 12 0.45 17 0.06 18 0.06 19 0.57 2 -0.57 20 0.57 3 -0.57 4 -0.57 42 0.4 43 0.37 5 -0.49 6 0.06 9 0.28 > 48 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 6 5 14 17 18 19 20 rings 6 6 7 8 10 11 12 rings > 20 > 4 > 0 > 0 > 0 > 0 > 1 > 6 > 0000183500000008 > 413914 > 40601 > 10366900 7 18272658951818980982 11045977 3 18344146985885593320 11132069 177 18410014347113882269 11370993 144 18342175544420386401 11405975 8 18342179959630923155 11543360 7 8286201651652473670 11615757 297 16200158736953145947 12346177 29 18333443240521490735 12507560 40 18201441414650369053 12553582 1 16660361480658686182 12596599 1 17458623470801419243 12633257 1 18200887174943404257 12670546 56 18412820300650738495 12707595 3 15068620504692802836 128620 24 10879989159794635791 12892183 10 18268147741462329335 13004483 165 17414694751936903623 13224815 77 18187928421161327566 13533116 47 18411133641129265699 13583140 156 18059570338417857128 13675066 3 18410858784696755415 14178342 30 18188208809548534555 14251758 9 17749384820163172109 14289901 80 18198905996713438410 14341114 176 18341055142361956528 14420673 8 18192999205833912306 14866123 147 16256186181946126830 15295992 7 17917425415044295601 15375358 24 17846503621319028287 16752209 62 16370991975958565572 [...truncated...] > 383.13 10.26 2.31 1.28 0.41 0.53 -0.03 0.86 -2.6 -0.66 -0.62 0.83 -0.17 0.72 > 787213 > 2174 > 2 5 10 $$$$ 6228 Mrv0541 06191410013D 12 11 0 0 0 0 999 V2000 1.8969 -0.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4461 -0.0117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6211 1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6456 -0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8159 -0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1818 1.7184 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1818 1.7183 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3428 1.9465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2316 -0.5996 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3969 -1.8962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2315 -0.5997 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7702 -1.6845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 M END > 397 > 73.0938 > C3H7NO > 6228 > 4 > 1 > 6 1 -0.57 12 0.06 2 -0.66 3 0.3 4 0.3 5 0.57 > 1 > 1 1 1 acceptor > 5 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000185400000001 > 46878 > 5074 > 139733 1 17906453221007013445 16714656 1 10303819812469390602 20096714 4 9655584010419809031 21015797 1 17688588264770288243 21040471 1 9295300438287106499 29004967 10 18336551641307863227 5460574 1 18410856576862084134 5943 1 17316237741643879693 > 92.05 2.02 1.27 0.58 0.47 0.48 0 -0.47 0 -0.44 0 -0.03 0 0 > 158288 > 625 > 2 5 10 $$$$ 62329 Mrv0541 06191410013D 36 36 0 0 0 0 999 V2000 -1.2090 -2.9625 -1.0984 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.2132 2.9668 1.0961 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.2089 -2.9638 1.0968 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2141 2.9643 -1.0991 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9223 0.0051 1.0983 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9234 0.0047 -1.0969 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9082 -2.4410 -0.0005 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9122 2.4439 -0.0011 N 0 3 0 0 0 0 0 0 0 0 0 0 3.3204 0.0046 0.0004 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4326 -0.0001 0.0010 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8949 0.0015 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1964 -1.2060 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 1.2100 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9507 -0.7274 1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9521 -0.7300 -1.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0591 1.4128 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1984 -1.2049 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1965 1.2110 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8949 0.0037 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9488 -2.5029 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9453 2.5101 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9050 -0.2989 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1912 -1.7807 1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2656 -0.6311 2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9064 -0.3016 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2678 -0.6357 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1934 -1.7828 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1520 1.2269 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0291 1.9564 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0299 1.9543 -0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6798 -3.0945 0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7064 -3.0765 -0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 -2.4060 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5855 2.5765 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 3.4037 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5699 2.5836 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 9 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 M CHG 6 1 -1 2 -1 5 -1 7 1 8 1 9 1 M END > 398 > 297.264 > C12H15N3O6 > 62329 > 6 > 1 > 18 1 -0.52 10 0.14 11 -0.14 12 0.13 13 0.13 17 -0.14 18 -0.14 19 0.13 2 -0.52 20 0.14 21 0.14 3 -0.52 4 -0.52 5 -0.52 6 -0.52 7 0.91 8 0.91 9 0.91 > 4 > 11 1 1 acceptor 1 1 anion 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 4 10 14 15 16 hydrophobe 6 11 12 13 17 18 19 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000F37900000001 > 1365517 > 5607 > 10411042 1 17978229692704572006 10967382 1 18266458711181589061 11132069 177 18272928332304994464 11578080 2 17272819153188029809 12553582 1 18410577309767394110 13027679 85 18267028438878408989 13140716 1 18266741474975504098 13172582 1 18339930410490844657 14178342 30 18053375509766793584 14614273 12 18044654192088155597 14790565 3 18266481899795364608 15042514 8 18409450310112196690 15309172 13 18341055120665359571 16752209 62 18263629710850254876 16945 1 18410573998305469318 193761 8 17834114525754619969 19591789 44 18338528550271829499 20510252 161 18343581807134581936 21501502 16 18122908616353362752 22182313 1 18195810657028387422 2334 1 17906452478257025234 23402539 116 18341880892484063734 23419403 2 15810224420222452203 23493267 7 17603299341283194665 23559900 14 18128262191306532510 2748010 2 18123190100083486438 589210 1 17761772858411276909 7364860 26 17477199436253230230 81228 2 18411418423240889256 > 382.01 5.06 3.57 1.02 2.84 0.13 0 0.04 0 -0.93 0 -0.36 -0.12 0 > 81288 > 2155 > 2 5 10 $$$$ 6253 Mrv0541 06191410013D 30 31 0 0 1 0 999 V2000 -1.3618 -0.3949 0.9647 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9463 0.2260 -1.9409 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2033 2.0267 0.2173 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9533 -2.6676 0.7122 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6907 2.3204 0.6922 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7732 0.2504 0.2444 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1559 0.6541 0.2143 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6518 -1.0571 -0.2777 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2759 1.0989 -0.8668 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7330 0.8934 -0.5091 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5826 0.6779 0.4197 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7020 -0.3072 0.4383 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0201 -1.6279 -0.2486 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0201 -1.0747 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8716 1.1372 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2473 -1.5583 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3677 -0.5973 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0161 2.1233 -1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3933 0.7435 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6102 1.4960 1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3697 -0.1712 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2958 -1.8594 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0262 -1.6113 -0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4587 0.5118 -2.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7028 2.1030 1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1690 -1.7331 -0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1640 -3.4976 0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4437 -2.5884 -0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8485 -2.0224 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4467 -0.4364 -0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 24 1 0 0 0 0 3 10 1 0 0 0 0 3 25 1 0 0 0 0 4 13 1 0 0 0 0 4 27 1 0 0 0 0 5 15 2 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 15 1 0 0 0 0 7 17 2 0 0 0 0 8 17 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 M END > 399 > 243.2166 > C9H13N3O5 > 6253 > 6 > 1 10 8 9 2 5 4 6 7 3 > 24 1 -0.56 10 0.28 11 0.58 12 0.28 13 0.28 14 -0.04 15 0.84 16 -0.14 17 0.49 2 -0.68 24 0.4 25 0.4 26 0.15 27 0.4 28 0.15 29 0.4 3 -0.68 30 0.4 4 -0.68 5 -0.57 6 -0.47 7 -0.66 8 -0.85 9 0.28 > 3 > 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 donor 1 8 donor 5 1 9 10 11 12 rings 6 6 7 14 15 16 17 rings > 17 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 0000186D00000001 > 515375 > 6095 > 10608611 8 18411132545669830320 12032990 46 18343306938207767358 12500047 106 18262796259751416485 12932764 1 17531518798226203904 13214271 11 18272646818852841830 13296908 3 18272366469110096336 14115302 16 18262530182032138524 14965852 173 18410293605560303505 15219456 202 18410852183142182496 15309172 13 16702020859401379455 15375462 6 18267584804504553709 15775835 57 17895475804284147274 16945 1 18263631875577127561 17834074 16 18410293626903440067 18175812 5 18408885156808221935 200 152 17917702518092308943 20201158 50 18338516335490113874 21501502 16 18335143115251696620 221490 88 18339084903487735218 23402539 116 16587743110253260750 23559900 14 18338508746198642329 25 1 18121494661606428725 2748010 2 18339631351818063532 2871803 45 18262791986301667979 3286 77 18338232764653596532 3312278 4 18341897342335290944 5104073 3 18413106165184155954 5493415 88 18413107264632466490 6333449 129 18261671493826573255 69090 78 18337387146134051741 74978 22 1841169655229578 [...truncated...] > 305.56 6.55 2.16 0.97 3.39 0.29 0.31 1.78 -0.01 -1.05 -0.36 -0.39 -0.07 0.72 > 644197 > 1708 > 2 5 10 $$$$ 62530 Mrv0541 06191410013D 37 37 0 0 0 0 999 V2000 0.7369 0.2253 2.2028 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4189 -1.3202 0.0967 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2020 0.7579 -0.1530 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6540 -0.4937 0.6088 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8468 -0.4595 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0841 -2.3642 1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8009 -2.1454 -1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3469 1.3488 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8196 0.3773 -1.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1611 1.8638 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3306 0.2505 0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 -0.4502 -1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4759 1.0247 0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5728 0.3238 -1.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0969 1.0613 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4911 -1.2028 0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4721 -0.1772 1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0105 -1.9490 2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8461 -2.9001 0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8804 -3.1167 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0216 -2.8757 -1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7172 -2.7208 -0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9812 -1.5422 -2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9791 1.6663 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1416 0.6115 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7998 2.2241 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4507 -0.5141 -1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4463 1.1894 -1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0533 0.1996 -2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6449 2.7766 -0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6648 2.1355 0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 1.6025 -1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 -1.0009 -2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8950 1.6044 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0572 0.3529 -2.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9885 1.6641 -0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2364 0.7984 2.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 37 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 M END > 400 > 206.3239 > C14H22O > 62530 > 6 > 1 7 8 3 5 6 9 4 2 > 13 1 -0.53 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 2 0.14 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 5 -0.14 > 3 > 4 1 1 donor 3 2 6 7 hydrophobe 4 3 8 9 10 hydrophobe 6 5 11 12 13 14 15 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0000F44200000001 > 649828 > 20297 > 11471102 22 13623802877989906932 12138202 97 18200872988856362134 12251169 10 13984670277548137540 12491281 212 18412548738221189796 13132413 78 17471568833197265146 13299463 15 16343417409734237653 13538477 17 17604428634008310274 13764800 53 18261971707671925441 13898156 1 17823677841214376402 14817 1 15760694921726374799 15534591 1 16807321200179484564 15557651 10 18343023272259464265 15775835 57 18412261701293498637 16945 1 18131632326307477538 17357990 137 17822013112043550980 18186145 218 18059867116342139277 18534176 82 18200035191076501022 19837323 101 18189905377449107578 20511035 2 17615666459209792101 21524375 3 18409730629842405167 21947302 44 17346305021008415944 22802520 49 18272101512445841462 230 275 18188486857093564813 23402539 116 18270385217549344951 23419403 2 17118390477013025231 23557571 272 17981887763478410972 23559900 14 18342745122674130668 25 1 17915759603472899177 276578 36 18260835855961731107 305870 269 17968372360307027138 430814 3 1782 [...truncated...] > 302.82 4.43 2.04 1.66 0.46 0.95 0.11 -2.7 -0.76 0.66 0.12 -0.28 0.19 -0.06 > 617638 > 177 > 2 5 10 $$$$ 6271 Mrv0541 06191410013D 21 21 0 0 0 0 999 V2000 -2.2228 -1.4518 0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8677 0.2922 -0.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2585 -0.1584 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6130 0.9256 0.0057 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7042 -0.3165 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3036 1.1181 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5660 -1.2837 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0967 0.5930 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6902 1.2694 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9527 -1.1323 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5148 0.1443 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 1.5108 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3851 1.5252 -0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2979 2.0214 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1527 -2.2888 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3757 0.0019 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6935 1.5102 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3585 0.0137 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 2.2692 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5900 -2.0124 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0810 1.2413 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 11 1 0 0 0 0 2 21 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 M END > 401 > 150.1745 > C9H10O2 > 6271 > 4 > 1 8 3 2 6 4 7 5 9 > 15 1 -0.57 10 -0.15 11 0.08 14 0.15 15 0.15 19 0.15 2 -0.53 20 0.15 21 0.45 3 0.09 4 0.06 5 0.42 6 -0.15 7 -0.15 9 -0.15 > 2 > 4 1 1 acceptor 1 2 donor 1 8 hydrophobe 6 3 6 7 9 10 11 rings > 11 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 0000187F00000001 > 243703 > 20297 > 10219947 1 18411139104073971404 10608611 8 18409726274935756845 11062470 55 17632857512256522201 11471102 20 18410289168917115629 12932764 1 17095792287240465591 13380535 76 18410855456192299903 14144814 61 18411702041495970857 14325111 11 18338516442764049952 14897335 6 18412259528261495551 15775835 57 18408888438189642173 16945 1 18410856529633170696 17844478 74 17822580412962451373 20201158 50 18410575063288566683 20645477 70 18267298738666967239 21040471 1 18266741470717427138 23235685 24 18410568483314292664 23402539 116 18131341995694070589 23402655 69 18270108025367457741 23552423 10 18261957452316643719 2748010 2 18267304428944492844 528886 8 18411414012093126930 53812653 166 18341889705936322664 63268167 104 18411985723732411433 > 214.64 5.8 1.43 0.6 2.27 0.17 0 -1.04 -0.02 -0.06 0 0.02 -0.01 0 > 442824 > 1241 > 2 5 10 $$$$ 6293 Mrv0541 06191410013D 26 28 0 0 0 0 999 V2000 2.4966 2.1721 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0578 2.4815 -0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8533 -2.8032 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5936 0.4292 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9241 0.3308 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7088 -1.0490 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5915 0.7233 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8068 -0.6564 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2182 1.2674 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 -1.5930 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2308 0.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8002 -1.9260 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6829 1.6003 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1134 -1.1592 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3154 -0.0440 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1005 -1.4208 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9833 1.0951 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1981 -0.2818 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6592 -3.0034 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5439 2.6780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3075 -2.2284 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9427 -2.1077 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8296 1.7760 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2116 -0.6725 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6774 2.6888 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5594 1.4015 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 25 1 0 0 0 0 2 9 2 0 0 0 0 3 10 2 0 0 0 0 4 15 1 0 0 0 0 4 26 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 M END > 402 > 240.2109 > C14H8O4 > 6293 > 4 > 1 > 26 1 -0.53 10 0.4 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.45 26 0.45 3 -0.57 4 -0.53 5 0.09 6 0.09 7 0.09 8 0.09 9 0.4 > 0 > 7 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 donor 6 5 6 11 12 15 16 rings 6 5 6 7 8 9 10 rings 6 7 8 13 14 17 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 16 > 0000189500000001 > 551458 > 35568 > 10411042 1 16681473985820493091 10608611 8 18410008836322707693 10616163 171 18340208603986460279 10967382 1 18410573972277124742 11132069 177 18412257320363390929 11471102 20 18410570652267437582 12011746 2 18411421687463448718 13140716 1 18050286165338440690 13221675 6 18410573980909419774 13380535 76 18411700988928601654 13897977 150 18410571752037580069 14790565 3 18338248119041230788 15196674 1 18410856521006306343 15230672 131 13074354399853694571 15309172 13 18411709781164207883 15442244 35 18194964037180199442 15536298 74 18343021051830099822 16945 1 18266458904676695943 18186145 218 18342181007687339157 193761 8 17978229692434708679 19591789 44 18410294717988897411 200 152 18131060537949710269 20510252 161 18272089348914050921 21249577 43 18410012122056883783 21267235 1 18410865368691923991 21501502 16 18339358698640758551 221490 88 18336554888197741322 2334 1 18410855464713272931 23402539 116 18343292678235791494 23402655 69 18342171125199823253 23463225 33 [...truncated...] > 346.95 6.93 2.45 0.6 0.14 0.17 0 -0.77 0 -0.18 0 0.03 0.01 0 > 790236 > 1787 > 2 5 10 $$$$ 6294 Mrv0541 06191410013D 28 29 0 0 0 0 999 V2000 1.2901 -3.5072 0.0616 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5915 -3.3294 0.2498 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0199 2.1154 0.1703 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8887 2.3168 0.3449 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0133 -1.1068 -0.3880 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2369 -0.3054 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2657 -0.2284 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0673 -2.4107 0.4811 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7015 0.4539 -1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3366 -0.4408 -1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9420 -0.3160 0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2467 0.7229 0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8713 1.2026 -1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4695 0.3550 -0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1117 0.4326 1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3796 1.5187 0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5765 1.1921 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4911 1.3347 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0306 -1.4522 -1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 -2.2019 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1622 0.4729 -2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3258 -1.1916 -1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6079 -0.8727 1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4138 0.8780 1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2214 1.7898 -2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3273 0.2023 -1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6485 0.4189 2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3846 2.2746 1.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 15 2 0 0 0 0 11 23 1 0 0 0 0 12 16 2 0 0 0 0 12 24 1 0 0 0 0 13 17 2 0 0 0 0 13 25 1 0 0 0 0 14 18 2 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 M END > 403 > 320.041 > C14H10Cl4 > 6294 > 6 > 1 5 4 3 6 2 > 26 1 -0.29 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.18 18 0.18 2 -0.29 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.18 4 -0.18 5 0.29 6 -0.14 7 -0.14 8 0.58 9 -0.15 > 3 > 2 6 6 9 11 13 15 17 rings 6 7 10 12 14 16 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000189600000001 > 5249 > 10149 > 10382601 240 17968370144320108962 10465860 228 18266177232068088767 10498660 4 18060138721690219361 11640471 11 18260827133067970564 12173636 292 18338515373253779606 12633257 1 15791741822732827385 12788726 201 17758128368091659830 12892183 10 16081358614359180572 13140716 1 18334575707207092658 13583140 156 16950557839551740841 13764800 53 18340216292067227227 13955234 65 18120384155289675907 13965767 371 18113893823686548740 14123255 52 18410577275128496649 14787075 74 18201437047433429129 15342168 16 18334298643472817005 15775835 57 18341611494918764713 16752209 62 18120083146527818118 16945 1 18341050830162147535 1741750 31 18337673126220200072 1813 80 17477774480866849110 18186145 218 18337954485032340559 18222031 100 8214133032866513873 19765921 60 18271804588719563451 19784866 34 18340768152842689257 20157964 124 18118677713755492581 204376 136 18407759244037699721 20510252 161 18124036985945833826 20600515 1 17262186003278464394 20645476 183 18337388339428110 [...truncated...] > 377.91 8.01 3.44 1.13 0.44 3.67 0.12 -8.77 -0.33 -0.51 -0.53 0.21 -0.2 -0.54 > 769432 > 2109 > 2 5 10 $$$$ 63103 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 0.6525 0.6660 -2.5115 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0318 -2.2887 -0.2501 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1849 -1.7346 -0.1702 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1420 -0.3734 0.2543 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6692 0.2000 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7714 0.3765 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4039 0.3114 -0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 -0.0881 1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 -0.6874 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2655 1.6625 0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7872 0.1344 -0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 -0.2651 1.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0306 -0.4652 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6421 1.8847 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 -0.1539 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5248 0.8209 0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7597 -0.1792 2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5941 2.5054 0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3634 0.2203 -1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1908 -0.4897 2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0268 2.8861 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5945 1.0129 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 3 13 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 16 22 1 0 0 0 0 M END > 404 > 291.988 > C12H6Cl4 > 63103 > 6 > 1 2 > 20 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 0.18 14 -0.15 15 0.18 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 7 0.18 8 -0.15 9 0.18 > 1 > 2 6 5 7 8 11 12 15 rings 6 6 9 10 13 14 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000F67F00000001 > 459471 > 10149 > 11471102 20 15936410061347121502 11578080 2 17679828700440444596 12236239 1 17967816037266467553 124424 183 17489303053973462954 12500047 106 18271801290016043794 13288520 33 18413108355469893330 13538477 17 18187930650318120795 13581323 91 18413669123284457706 13583140 156 17702076141934330370 13760787 5 16298392336269273934 14115302 16 18041841851950559119 14993402 34 17530962496845285402 15207287 21 17489870440211623295 15219456 202 17132120104140731636 15653759 3 17917991676628284200 16752209 62 18337099138443791523 16945 1 18411976975084489339 1813 80 17168716211222607294 18175812 5 17561359595333206448 19049666 15 17201936833499324957 19422 9 18113621179062021026 200 152 17022899055859954385 20279233 1 17346600755107796149 20510252 161 18202566176707474265 20645476 183 17821729463977120275 20645477 70 15141227807263120786 21639500 275 16371302141290524333 22112679 90 18187941572409561261 23175994 123 16630530622264555024 232386 152 18338518650429935823 23402539 [...truncated...] > 336.75 7.6 1.71 1.45 3.42 0.34 0.79 1.68 -1.06 -2.08 0.01 0.93 -0.31 -0.66 > 695358 > 1865 > 2 5 10 $$$$ 63107 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 -0.5404 -2.7393 -0.0009 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5442 2.7408 -0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1613 -0.0018 0.0016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3151 -0.0016 0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6424 0.0006 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8045 0.0011 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3474 -1.2079 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3488 1.2081 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5022 0.0004 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5015 0.0014 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7423 -1.2087 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7437 1.2073 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4405 -0.0012 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8971 -0.0002 -1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8964 0.0010 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5942 0.0002 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 -0.0001 -2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9729 0.0018 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2887 -2.1496 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2912 2.1475 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4276 -0.0010 -2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4263 0.0011 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 13 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 14 16 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 M END > 405 > 291.988 > C12H6Cl4 > 63107 > 6 > 1 > 20 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 0.18 14 -0.15 15 -0.15 16 0.18 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 7 0.18 8 0.18 9 -0.15 > 1 > 2 6 5 7 8 11 12 13 rings 6 6 9 10 14 15 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000F68300000001 > 442686 > 10149 > 11132069 177 18413670214643909837 11578080 2 12605413024584926794 11680986 33 18050283962511029561 12236239 1 17676487246079964360 12500047 106 18341889710442578638 13140716 1 18266746968781936147 13538477 17 18040717016810451658 13581323 91 18409162195384415450 13862211 1 18410571816963587167 14115302 16 18041002881312070326 14614273 12 18189050889748256973 14993402 34 18334012804677048805 15042514 8 18336833108027507219 15219456 202 17703793578817113916 15309172 13 18409738348114959611 15342168 16 15142109744559130254 16752209 62 18334850589587864541 16945 1 18410573985789696141 18175812 5 17704067438663977244 200 152 16443061703294948153 20028762 73 18057609978882001551 20279233 1 17775291572897224030 20344682 1 17847063276616055676 20510252 161 18270683064920704568 20600515 1 18342468065974400300 20645476 183 17749390398983207275 20645477 70 14490740231617992240 21029758 27 18187650236567649341 21267235 1 18334584546127896603 2297311 6 18341623598684977908 2317599 [...truncated...] > 336.75 8.35 1.98 0.98 1.86 0 0 -0.01 0.01 -1.27 0 0.78 0 0 > 694626 > 1855 > 2 5 10 $$$$ 6319 Mrv0541 06191410013D 36 38 0 0 0 0 999 V2000 -2.8051 -1.2379 -0.0348 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8054 -1.2379 -0.0370 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3968 -1.2379 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3951 -1.2380 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 -2.2660 -0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6974 -2.2661 -0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6970 -0.2096 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6979 -0.2096 0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7604 -0.2005 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7593 -0.2020 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0025 -0.4132 0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0026 -0.4135 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4631 1.0380 -0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4637 1.0385 -0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9473 0.6126 0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9472 0.6124 0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4077 2.0639 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4084 2.0643 -0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6499 1.8512 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6501 1.8513 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2297 -3.0723 -1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2294 -3.0723 -1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2134 0.5896 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2151 0.5893 1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 -2.1678 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2131 -2.1684 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2458 -1.3736 1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2460 -1.3741 1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 1.2251 -1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5134 1.2262 -1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9145 0.4471 1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9141 0.4467 1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1784 3.0266 -0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1791 3.0274 -0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3859 2.6495 0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3861 2.6496 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 1 25 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 26 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 2 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 13 17 2 0 0 0 0 13 29 1 0 0 0 0 14 18 2 0 0 0 0 14 30 1 0 0 0 0 15 19 2 0 0 0 0 15 31 1 0 0 0 0 16 20 2 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > 406 > 260.333 > C18H16N2 > 6319 > 6 > 1 18 3 2 12 4 6 14 8 7 16 11 13 5 15 10 9 19 17 > 36 1 -0.6 10 0.1 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.6 20 -0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.4 26 0.4 27 0.15 28 0.15 29 0.15 3 0.1 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 0.1 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.1 > 4 > 7 1 1 cation 1 1 donor 1 2 cation 1 2 donor 6 10 12 14 16 18 20 rings 6 3 4 5 6 7 8 rings 6 9 11 13 15 17 19 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000018AF00000001 > 873275 > 35522 > 10 15 18187089468362344401 105312 117 17203890785957969271 11595378 159 16733251370460325973 11796584 16 12103839030249620141 12107183 9 18263632997175976802 12293681 160 17632300077014924410 12403259 118 18263076772761038810 12422481 6 17749388139598295189 12516196 113 7997967968555396086 12555020 224 9727345798135418017 12596602 18 16443068334883059729 12633257 1 15864074316468371478 12760667 363 8286204946430453351 12969540 114 17060333041650550262 13103583 49 11891614564336744159 13167372 99 18409165489735367848 13288520 33 9079116665890115003 13402501 40 18409165502283075229 13685833 64 9799683814555794045 13740256 8 8862939485265628839 13785724 45 17905039249814232794 14123256 34 8070027800282120576 14790565 3 18342179951173396473 15188451 53 15358273692378535435 15419008 145 18042391453562746096 1601671 61 18412542111197564760 17134984 74 13326846729973082220 17870717 6 12751232598124201917 17959699 21 18410574015664777712 18222031 100 12251905905690946002 2028 [...truncated...] > 401.63 15.65 2.37 0.83 0 0.02 0 10.73 2.11 0 -0.61 0 0 0 > 872694 > 2168 > 2 5 10 $$$$ 63090 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 3.2119 2.7950 -0.4902 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5913 -2.5846 0.5305 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0248 2.1408 0.7695 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0359 0.2272 0.0568 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.4192 -0.6169 -0.1901 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5217 -0.1094 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9209 -0.2167 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3002 -1.2416 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1336 1.1264 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7101 0.8674 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5224 -1.4053 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5243 1.2300 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 -1.1380 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1007 0.7631 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9130 -1.5097 -0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 0.0978 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7021 -0.4254 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8494 -2.2110 0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5534 2.0191 -0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2696 1.7948 0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9503 -2.2648 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3655 -2.4410 -0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 12 2 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 M END > 407 > 326.433 > C12H5Cl5 > 63090 > 6 > 2 1 > 20 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 0.18 14 0.18 15 -0.15 16 0.18 17 0.18 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 5 -0.18 8 -0.15 9 -0.15 > 1 > 2 6 6 8 9 12 13 16 rings 6 7 10 11 14 15 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000F67200000002 > 494298 > 10149 > 10062212 137 18272644607034614871 10366900 7 17748832912175094736 10616163 171 18341895254771020111 11471102 20 18334574651055990102 12107183 9 17907298754228359153 12236239 1 18344145899279959879 12251169 10 18411417319202205006 12553582 1 17973714784523237538 12670546 56 18343860022135850705 12916754 54 18335137571018447871 13167823 11 18412544310210283631 13533116 47 18409445891044289347 14144814 61 18411699872289579395 14289901 80 18411699932477111619 14790565 3 18263371438036606932 15042514 8 17399229756004350186 15196674 1 18339642239491327291 15342168 16 17606685987299515236 15442244 35 18339079276805965456 15536298 74 18341894078418835978 15669948 3 17916863646560341135 17492 89 18411983546501302167 17834072 33 18410291453876705399 1813 80 17313108506061007070 18186145 218 17603303734844782315 18681886 176 18130784590522023890 19050596 39 18410855507372815115 19422 9 18411138017711165075 19591789 44 15891100995326605038 200 152 18342451556668207927 20279233 1 [...truncated...] > 359.2 10.27 2.5 0.75 3.67 0.55 -0.02 0.3 -0.42 -1.64 -0.08 0.12 0.04 -1.41 > 733789 > 2005 > 2 5 10 $$$$ 6336 Mrv0541 06191410013D 37 38 0 0 1 0 999 V2000 -3.4496 -3.5063 -1.1332 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6488 2.2986 0.3826 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 2.0612 0.2038 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1527 3.6680 -1.2180 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9172 -0.7918 3.1251 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7708 0.2181 0.9512 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9274 0.5381 -0.0563 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0973 1.5631 1.4011 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7281 -0.6796 -0.5565 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3136 -0.7376 0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7494 -0.2639 -1.6180 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4130 -0.3537 2.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 -1.5324 1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5610 -0.7466 -0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5685 -1.4515 -2.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9575 -2.3982 0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5417 -1.6122 -1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1742 3.2444 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2400 -2.4379 -0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2095 2.9202 -0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6362 1.2286 0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5449 1.0810 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 2.2591 1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6084 1.3877 2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0664 -1.4404 -0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2543 -1.1478 0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4248 0.4957 -1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2341 0.1869 -2.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8061 -1.5084 2.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 -0.1071 -1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1226 -1.9062 -1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2907 -1.1320 -2.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9252 -2.2172 -2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4984 -3.0315 1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7546 -1.6296 -2.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 3.5870 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2024 3.0034 -1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 18 1 0 0 0 0 3 20 2 0 0 0 0 4 18 2 0 0 0 0 4 20 1 0 0 0 0 5 12 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 14 17 2 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 19 2 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 408 > 288.775 > C15H17ClN4 > 6336 > 8 > 1 21 39 34 40 17 46 42 6 15 44 28 36 33 47 35 19 27 9 8 29 14 16 5 12 18 26 45 2 22 20 7 11 23 43 41 32 3 13 30 37 24 25 31 10 4 38 > 22 1 -0.18 10 -0.14 12 0.36 13 -0.15 14 -0.15 16 -0.15 17 -0.15 18 0.04 19 0.18 2 0.31 20 0.37 29 0.15 3 -0.71 30 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.56 6 0.34 8 0.26 > 6 > 7 1 15 hydrophobe 1 5 acceptor 3 2 4 18 cation 3 3 4 20 cation 4 6 7 9 11 hydrophobe 5 2 3 4 18 20 rings 6 10 13 14 16 17 19 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 000018C000000001 > 409146 > 38291 > 10756046 70 17244694568993115898 11578080 2 17703793647716322544 12173636 292 16736971062047988374 12293681 25 17773852290722857926 12326174 3 17472678695368917443 12617007 42 18123742325588251647 12788726 201 18334017159499905070 13149001 5 17987226747335821704 13681431 1 17906737251489025039 14004458 79 18265030535797749728 14022347 108 18263917894761470115 14817 1 10992951477030716088 14863182 85 17330243110416206713 15806764 133 18046055232501816903 16945 1 18266998605966778505 1813 80 18197787810684423742 20602899 9 17697052340052194046 20711985 344 18409161112773257506 21524375 3 17462590320303654316 22620623 9 18342189842582883894 229495 10 16226606265273109197 23419403 2 17131823274956637746 23559900 14 17552917742967231167 239999 70 17254824794648251931 26353 1 18194410106568267070 298252 57 17829064121393743880 394222 165 11892981390371174383 484985 159 16912322142671779702 57262259 84 18342189855167144518 68419 9 17969206868289333880 81228 2 184114129427730 [...truncated...] > 393.54 5.16 4.39 2.25 0.52 5.19 1.37 -7.02 -3.37 -1.13 -2.38 1.47 -1.03 0.82 > 813669 > 2246 > 2 5 10 $$$$ 6344 Mrv0541 06191410013D 5 4 0 0 0 0 999 V2000 -1.4577 -0.3330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4577 -0.3330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 1.2951 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2951 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 M END > 409 > 84.933 > CH2Cl2 > 6344 > 4 > 1 > 3 1 -0.29 2 -0.29 3 0.58 > 0 > 0 > 3 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000018C800000001 > 485 > 0 > 139733 1 18410856563934821830 20096714 4 9223229650167726014 21015797 1 18052817232468212333 > 65.48 2.1 0.86 0.64 0 0.06 0 -0.47 0 0 0 0 -0.01 0 > 88134 > 526 > 2 5 10 $$$$ 6348 Mrv0541 06191410013D 3 2 0 0 0 0 999 V2000 -1.5904 0.0002 0.0002 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5904 0.0002 0.0002 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0004 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 3 2 0 0 0 0 M END > 410 > 76.141 > CS2 > 6348 > 4 > 1 > 3 1 -0.63 2 -0.63 3 0.26 > 0 > 2 1 1 acceptor 1 2 acceptor > 3 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000018CC00000001 > 0 > 10149 > 139733 1 18410856563934769863 20096714 4 9151163264400373390 21015797 1 18122343755028627503 5460574 1 18410855447243259909 > 69.44 2.45 0.67 0.67 0 0 0 0 0 0 0 0 0 0 > 99925 > 526 > 2 5 10 $$$$ 6354 Mrv0541 06191410013D 7 7 0 0 0 0 999 V2000 -0.0007 0.8141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7509 -0.4065 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7502 -0.4076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2625 -0.6786 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2625 -0.6787 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2614 -0.6806 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2614 -0.6805 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 M END > 411 > 44.0526 > C2H4O > 6354 > 4 > 1 > 7 1 -0.3 2 -0.05 3 -0.05 4 0.1 5 0.1 6 0.1 7 0.1 > 6 > 1 1 1 acceptor > 3 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000018D200000001 > 25489 > 5074 > 21015797 1 18340207521633141311 > 55.87 1 0.87 0.58 0 0.08 0 -0.16 0 0 0 0 -0.03 0 > 95157 > 39 > 2 5 10 $$$$ 637541 Mrv0541 06191410013D 20 20 0 0 0 0 999 V2000 -3.0285 2.0920 0.1188 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9873 1.2793 -0.2914 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8627 -0.9224 0.2931 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4490 -0.5018 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0517 0.7543 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2351 -1.6458 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4403 0.8663 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6237 -1.5337 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9988 -0.6196 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2263 -0.2776 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8772 0.3774 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3284 0.1316 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4757 1.6668 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7834 -2.6333 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2358 -2.4244 -0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3743 -1.6033 0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3091 -0.2039 -0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5698 1.3729 -0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9929 1.9825 0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9602 1.1698 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 2 20 1 0 0 0 0 3 12 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 M END > 412 > 164.158 > C9H8O3 > 637541 > 6 > 2 4 1 3 > 20 1 -0.53 10 -0.15 11 -0.14 12 0.71 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.45 2 -0.65 20 0.5 3 -0.57 4 0.03 5 -0.15 6 -0.15 7 0.08 8 -0.15 9 -0.18 > 2 > 5 1 1 donor 1 2 acceptor 1 3 acceptor 3 2 3 12 anion 6 4 5 6 7 8 10 rings > 12 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0009BA6500000002 > 298732 > 25427 > 10608611 8 18342454859234496304 12162725 195 18408323310962082420 12932764 1 17560795584834021366 13024252 1 11458416947560031127 13380535 76 18341329990077769175 14144814 61 18407759244290881338 14325111 11 18410293609987061610 14897335 6 18339075974118656559 15219456 202 18059584533343078751 15442244 35 18336544907231438754 15669948 3 18342451603554496390 15775835 57 18334297526369603305 1741750 31 18200315394859203081 18186145 218 17846788420542436232 20279233 1 16845851291588602366 20510252 161 18343588451443304817 20645477 56 18412548686713393001 20711983 171 18412266129589319428 20871998 184 18201162164894460119 2306618 200 18131077021643763627 23402539 116 18342729741890010695 23463225 33 18335980883383563354 23559900 14 18129941183741948594 3248919 1 17313390071216225610 573450 72 18335687335280066978 6333449 129 18342455941660901557 > 229.35 6.89 1.68 0.61 6.04 0.23 0 1.16 -0.15 -1.21 -0.01 0 -0.02 -0.31 > 478644 > 130 > 2 5 10 $$$$ 6421 Mrv0541 06191410013D 8 7 0 0 0 0 999 V2000 1.2231 -1.6658 0.0361 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1448 0.8235 -1.4563 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0876 0.8956 1.4458 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4986 1.1525 -0.0292 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6008 -1.1096 0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5762 -0.0121 0.0076 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9324 -0.0842 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4784 1.1053 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 6 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 M END > 413 > 163.387 > C2HCl3O2 > 6421 > 4 > 1 > 8 1 -0.29 2 -0.29 3 -0.29 4 -0.65 5 -0.57 6 0.93 7 0.66 8 0.5 > 1 > 3 1 4 acceptor 1 5 acceptor 3 4 5 7 anion > 7 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000191500000001 > 93639 > 15283 > 137420 1 9306647462905332862 21040471 1 18338234860603125933 24536 1 18113050554096902647 29004967 10 17244449407716855914 5084963 1 17128433622220799512 5943 1 11773545694231406346 > 137.93 1.92 1.57 1.29 0.65 0.51 -0.02 0.11 -0.04 -0.29 0.05 -0.7 -0.6 0 > 235443 > 933 > 2 5 10 $$$$ 6434217 Mrv0541 06191410013D 41 43 0 0 1 0 999 V2000 -2.3064 2.3276 -0.7288 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2308 -1.1475 -0.2991 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0124 0.1285 0.1449 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9357 -0.7237 0.4550 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8570 0.1219 1.6879 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4411 -0.4788 1.8972 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6650 0.6491 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0395 1.2142 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0524 -1.2974 -1.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8296 -2.4778 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4263 0.2998 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4778 1.2485 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8328 0.6926 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5142 0.9551 0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3912 -0.0784 -1.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7944 0.4302 1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6713 -0.6034 -1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3730 -0.3492 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7414 -0.9112 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1061 -1.4299 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6162 -0.4965 2.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9188 1.1295 2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 0.2057 2.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4996 -1.4138 2.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6886 -0.3937 -2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3372 -2.0976 -2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0037 -1.5575 -2.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7665 -2.7014 -0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1354 -3.3037 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0568 -2.4960 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4594 0.3523 -1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0668 -0.5273 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8641 1.2295 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4608 2.2472 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0734 1.5609 1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8538 -0.2830 -2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3317 0.6367 2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1120 -1.2079 -1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9428 -1.1127 1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8563 -1.8606 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 -0.2065 -0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 2 0 0 0 0 15 36 1 0 0 0 0 16 18 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 M END > 414 > 254.3667 > C18H22O > 6434217 > 6 > 2 1 > 18 1 -0.57 12 -0.18 13 0.03 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.14 3 0.06 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.14 7 -0.12 8 0.49 > 16 > 4 1 1 acceptor 3 2 9 10 hydrophobe 6 13 14 15 16 17 18 rings 7 2 3 4 5 6 7 8 rings > 19 > 0 > 2 > 1 > 0 > 0 > 1 > 1 > 00622DA900000002 > 785341 > 20297 > 10366900 7 15195285352419966894 11315181 36 17632857534232336850 11370993 70 17132116831528906102 12173636 292 15574709222910588639 12236239 1 16950566562825400300 12251169 10 17132116853325170820 12346177 29 18411974767286585607 12507557 5 17346590903069861536 12592029 89 18410860923891461155 12633257 1 17917718997939787816 128620 24 10231755591428709232 12916754 54 18340205313988250784 13024252 1 17167581609701089777 13224815 77 18341620360184554740 13296908 3 18334858359273412704 13533116 47 16343428306103477142 14004511 7 18272093785625498658 14115302 16 17095249141439385332 14289901 80 18409165545791599080 14386348 63 18271808999767020926 15788980 27 18186804669381620158 16752209 62 17895465956166977377 16945 1 18335427867910913877 17349148 13 16559023874956796708 17804303 29 18409169926030395992 18186145 218 15430037690709876084 19141452 34 18273496797260278543 19862831 5 16660359303242187876 200 152 16630518544615999757 20279233 1 18272936003295887852 21623110 [...truncated...] > 385.14 9.21 1.69 1.46 10.37 0.3 -0.24 1.98 -0.7 -1.3 0.29 -0.46 0.12 0.37 > 839659 > 2185 > 2 5 10 $$$$ 6434236 Mrv0541 06191410013D 48 47 0 0 1 0 999 V2000 -4.2450 -0.4360 0.2245 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7136 0.4194 -1.8527 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5031 2.2201 0.2388 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5437 0.9322 -0.6137 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6686 -0.3747 0.1786 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7778 -1.5792 -0.7637 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8336 -2.9304 -0.0267 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2249 2.3766 1.0878 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7389 2.3364 1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8797 -4.0741 -1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0317 -3.0316 0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9650 2.3732 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.4666 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2648 1.3863 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5034 2.4398 -1.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1257 0.3946 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4335 0.1539 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5581 -0.7699 -0.2374 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3348 -1.3951 0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9735 -1.9079 1.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5377 3.0623 -0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6608 0.8845 -1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4047 1.0065 -1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5591 -0.3326 0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7999 -0.5003 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6701 -1.4661 -1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9137 -1.5798 -1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9181 -3.0439 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2664 3.3316 1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1892 1.5945 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7205 1.6109 1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6581 2.1865 0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7893 3.3343 1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7816 -4.0200 -1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0093 -4.0400 -1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8737 -5.0455 -0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9710 -2.8295 0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9455 -2.3269 1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0984 -4.0346 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 3.1628 -0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1268 0.6994 1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7945 2.3229 -2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3851 3.4434 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5088 2.4209 -1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8888 -0.3029 0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4753 -1.4603 -1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0624 0.1430 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5402 -2.3629 2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 17 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 3 0 0 0 0 20 48 1 0 0 0 0 M END > 415 > 276.4137 > C18H28O2 > 6434236 > 12 > 1 82 69 30 27 12 23 61 41 62 55 11 26 70 52 45 97 73 40 43 15 24 85 17 80 14 37 6 10 47 66 42 71 35 9 86 74 28 91 5 90 31 16 56 49 95 57 78 88 38 79 22 87 68 77 4 50 51 39 94 20 64 48 34 19 46 93 89 59 76 65 58 33 83 44 36 18 75 3 54 63 25 53 2 81 13 67 29 72 84 92 96 60 21 8 7 32 > 16 1 -0.43 12 -0.29 13 -0.15 14 -0.14 15 0.14 16 -0.14 17 0.71 18 0.48 19 -0.2 2 -0.57 20 -0.18 40 0.15 41 0.15 45 0.15 48 0.18 8 0.14 > 10 > 5 1 15 hydrophobe 1 2 acceptor 1 20 hydrophobe 1 9 hydrophobe 3 7 10 11 hydrophobe > 20 > 0 > 1 > 2 > 0 > 0 > 1 > 1 > 00622DBC00000001 > 286143 > 25374 > 10669705 251 17899427660282965019 12107183 9 17985841319708940161 12596602 18 16629407037239485681 12623949 98 18411709789348129727 12730499 353 18339081600821427936 13073987 5 18342178873426723153 13533116 47 18201162134765872425 13911852 28 18411980261235585295 13955234 65 18199744907228024368 14251740 57 18334862714085576687 14251764 30 18334300851191222771 14429380 30 18123187901535900526 14556957 393 13407058320324753879 14617045 38 18339931531561821932 14863182 85 18339358673794549668 15019793 15 18192996139317375803 15110567 62 18411703205326918174 15537594 2 18202001083396599804 17492 89 18268429032277744318 1768 124 18266462195244721811 17859628 70 18413671322888039880 18335252 114 8502386511794698816 20554085 129 14548750482754323239 20645477 70 18408317800645986592 212916 134 14405192781000919669 21315759 148 18335422409065795585 21315759 227 18117831102101281982 21623969 137 18337109072149110033 22224240 67 17986379208892367816 3089732 80 18260835920935470 [...truncated...] > 399.85 15.96 4.53 1.35 23.91 3.24 -0.06 13.73 5.08 -8.03 0.13 0.93 0.05 3.15 > 758945 > 2461 > 2 5 10 $$$$ 6442842 Mrv0541 06191410013D 51 53 0 0 1 0 999 V2000 5.7020 0.5347 -0.7829 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7854 -2.0293 -1.7242 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6961 -2.4873 -1.2973 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2412 -2.9974 0.1472 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6420 1.5500 -0.2788 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6452 1.0677 -1.3292 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2783 1.1434 2.1923 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6009 0.8442 1.5499 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6618 1.8196 0.9152 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1766 0.1386 2.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2943 1.9171 3.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8270 -0.4303 0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0002 1.4353 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6843 -0.6988 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0770 1.2025 -1.4547 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8514 -2.0434 -0.7380 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5398 1.3797 -1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3192 0.3356 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1243 2.6155 -1.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6850 0.5249 -0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 -0.9864 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4881 2.8072 -1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2676 1.7630 -0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5171 -0.5400 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1529 -1.4172 -0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6821 -0.6904 1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9535 -2.4450 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4827 -1.7182 1.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1184 -2.5956 1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4844 1.2527 2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9529 2.8645 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 -0.4881 1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2458 -0.5451 2.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2006 0.6332 2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3419 2.4375 3.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4554 1.2505 4.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0873 2.6731 3.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2682 -1.2830 1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2389 1.8621 -2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1683 0.1827 -1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5292 3.4393 -1.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5531 -1.5527 -1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7035 -0.8638 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2468 -1.6096 0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9430 3.7697 -1.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3292 1.9319 -0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0342 -1.3146 -1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1929 -0.0159 2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4482 -3.1283 -1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6109 -1.8357 2.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7416 -3.3960 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 16 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 2 0 0 0 0 12 38 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 41 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 416 > 422.868 > C23H22ClF3O2 > 6442842 > 1 > 1 16 60 29 52 55 44 54 4 49 9 27 37 32 18 14 39 56 30 20 38 5 34 46 47 17 19 48 61 11 36 7 31 24 23 10 63 40 6 28 50 2 59 62 33 21 26 15 12 58 25 8 42 45 51 35 13 3 22 43 57 41 53 > 37 1 -0.14 10 0.09 11 0.09 12 -0.19 13 0.72 15 0.42 16 1.16 17 -0.14 18 -0.14 19 -0.15 2 -0.34 21 0.14 22 -0.15 23 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 0.1 31 0.1 38 0.15 4 -0.34 41 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 50 0.15 51 0.15 6 -0.57 7 -0.19 8 -0.06 9 -0.1 > 76 > 4 1 6 acceptor 3 7 10 11 hydrophobe 6 17 18 19 20 22 23 rings 6 24 25 26 27 28 29 rings > 29 > 2 > 0 > 1 > 0 > 0 > 1 > 1 > 00624F5A00000001 > 810363 > 20297 > 10940486 97 15943408216740314040 10981352 41 18340768260364857175 11545043 162 18412821365713171449 11552529 35 16483853726609217863 117089 54 18261399909859917450 11796584 16 18193551173687034204 11991303 11 17314496043076605365 12422481 6 18272937159027602447 12539747 164 17262729777379152798 12616971 3 15339119078324782561 12633257 1 16200146620877232357 13583140 156 17702926124109304333 13673619 4 18342181055084992766 13782708 43 18342737416332293927 13965767 371 13398357823982707548 14251740 57 18262238944842670579 14251764 30 18410296908348131747 14950920 106 17203048582011309835 14951699 99 12175319436850343850 15082195 135 13551734258533878519 15131766 46 16555629850504298025 17138139 8 16154273960800125777 193927 3 18113336444627099677 20775438 99 16950576493275358266 21065201 7 18261941956228179333 21315759 148 18412820296203206464 21703447 108 17678168511503751381 21859007 373 13325760365308368089 2303208 19 18343021086115835798 23559900 14 1833569393230287 [...truncated...] > 565.12 15.72 3.22 2.32 3.17 0.56 2.03 12.72 -0.96 1.25 -1.02 -1.92 -0.55 3.82 > 1208403 > 3165 > 2 5 10 $$$$ 656687 Mrv0541 06191410013D 33 34 0 0 0 0 999 V2000 -3.1911 -2.0473 -2.1806 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1602 -2.0786 2.1702 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.6874 -1.4805 0.4989 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6598 -1.5045 -0.5059 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0048 1.6314 0.0058 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2404 0.8052 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2868 0.7577 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2911 2.5959 1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1757 2.6081 -1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5905 -0.0811 -0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 -0.0955 0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 0.9188 1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0323 0.9145 -1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7462 -0.8538 -0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7223 -0.8741 0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2016 0.1462 1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1834 0.1361 -1.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5517 -0.7401 0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5284 -0.7584 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5096 3.3354 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3999 2.0630 2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 3.1541 1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0740 3.2252 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6669 3.3034 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3086 2.0850 -2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9646 -0.1770 -1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9376 -0.1867 1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8207 1.5921 2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8160 1.5854 -2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8197 0.2456 2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8070 0.2300 -2.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1078 -1.2616 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7554 -2.0704 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 18 1 0 0 0 0 3 32 1 0 0 0 0 4 19 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 14 1 0 0 0 0 10 26 1 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 12 16 2 0 0 0 0 12 28 1 0 0 0 0 13 17 2 0 0 0 0 13 29 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 M END > 417 > 386.078 > C15H14Br2O2 > 656687 > 6 > 1 12 4 10 11 9 8 3 5 6 2 7 > 25 1 -0.11 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.11 15 0.11 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.11 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.45 33 0.45 4 -0.53 5 0.29 6 -0.14 7 -0.14 > 2 > 7 1 1 hydrophobe 1 2 hydrophobe 1 3 donor 1 4 donor 3 5 8 9 hydrophobe 6 6 10 12 14 16 18 rings 6 7 11 13 15 17 19 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 000A052F00000001 > 672725 > 35522 > 11046707 91 18341335496188470992 11578080 2 18338781373422241784 11582403 64 15650432760683727036 11725454 13 15432012538147907796 12346177 29 17561077008555773165 12403259 327 16128658539529101799 12553582 1 18410566288581119399 12633257 1 15698000738429596555 12714826 92 18339074878601582092 12824470 246 18333733481194233985 12892183 10 15697708302664568067 13083527 12 17697842063851758217 13911987 19 16952847053226514500 14178342 30 17346601885006234647 14576447 43 17967256377833287354 14787075 74 18339075008352674784 15375462 189 18335991903989856016 15534591 1 11097852939458196429 15653759 3 16200157577227612410 16752209 62 18272646801894642093 16945 1 17822015324009795552 17804303 29 17274556368242022437 1813 80 18338253607887453788 18186145 218 14707212080430462608 18981168 100 9222387535893309869 19422 9 18338815458281825857 200 152 17676777495891203600 20291156 8 18410857659151586247 20361792 2 18408039632498610341 20671657 53 17603302622732855492 21033648 29 [...truncated...] > 391.16 7.7 2.51 1.95 0.24 0.71 0.01 -6.34 0.03 -0.08 -0.02 0.02 -0.65 -1.75 > 815258 > 2326 > 2 5 10 $$$$ 656688 Mrv0541 06191410013D 33 34 0 0 0 0 999 V2000 -2.9895 -2.6315 -1.4301 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.6075 -1.1267 0.7739 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7549 -1.8263 0.5942 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2738 1.4583 -0.3861 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0779 0.7344 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 0.5901 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1146 1.9690 -1.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 2.7806 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3547 -0.4005 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8781 1.2927 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6872 0.0870 1.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3367 0.2812 -1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5593 -1.0453 -0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0825 0.6480 1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7951 -0.7250 1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4447 -0.5309 -0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4231 -0.5210 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6739 -1.0341 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9676 2.5900 -2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 1.1511 -2.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7867 2.5861 -1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3767 3.2783 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3665 3.5021 0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4746 2.6052 1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 -0.8080 -1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6684 2.1914 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0151 0.3104 1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2058 0.6465 -2.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7509 1.0609 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9621 -1.1115 2.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1262 -0.7683 -1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6921 -1.9201 0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7575 -2.0834 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 17 1 0 0 0 0 2 32 1 0 0 0 0 3 18 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 10 14 2 0 0 0 0 10 26 1 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 12 16 2 0 0 0 0 12 28 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 14 29 1 0 0 0 0 15 18 2 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 M END > 418 > 307.182 > C15H15BrO2 > 656688 > 6 > 1 4 7 2 3 8 6 5 > 25 1 -0.11 10 -0.15 11 -0.15 12 -0.15 13 0.11 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.08 2 -0.53 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.45 33 0.45 4 0.29 5 -0.14 6 -0.14 9 -0.15 > 2 > 6 1 1 hydrophobe 1 2 donor 1 3 donor 3 4 7 8 hydrophobe 6 5 9 10 13 14 17 rings 6 6 11 12 15 16 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 000A053000000001 > 654475 > 30446 > 10366900 7 16702299070171146827 10618630 7 18334576802634151778 11046707 91 18335701590118071562 11578080 2 18261937626785594517 12251169 10 17704070698433300680 12346177 29 18060128847950081599 12403259 327 16917068858431958963 12553582 1 18411136956606440222 12633257 1 17060337435286348619 12714826 92 18188765050641603356 12892183 10 16629969823847083994 13764800 53 10159405578726819309 13911987 19 16373578152473135452 14178342 30 17917998273809288511 14787075 74 18261666082653447592 15375462 189 18337115656476418812 15534591 1 8358262583101582269 15653759 3 17132116827154479466 16752209 62 18338223878672281085 16945 1 18201158758731985157 17349148 13 17775285010835815127 17804303 29 17989215827851456729 1813 80 18188504500893005310 18186145 218 14201404871649437060 19049666 15 16413530891152461196 19422 9 18260560995350902040 200 152 16950288364855865632 20291156 8 18407759248274722699 20361792 2 18113614599114088285 20600515 1 17560813125538799513 21421861 104 176 [...truncated...] > 364.64 7.45 2.45 1.5 0.89 0.06 -0.29 -5.71 1.94 -0.72 -0.57 0.15 0.09 -1.27 > 773298 > 2123 > 2 5 10 $$$$ 6597 Mrv0541 06191410013D 8 7 0 0 0 0 999 V2000 1.6399 1.2497 0.3651 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2823 -1.4806 -0.5767 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7026 -0.6378 0.6303 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.9508 -0.8581 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 -0.2005 0.4527 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7718 0.1183 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6149 -0.5373 1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6130 -0.4291 0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 M END > 419 > 128.942 > C2H2Cl2O2 > 6597 > 4 > 1 3 2 > 7 1 -0.29 2 -0.29 3 -0.65 4 -0.57 5 0.64 6 0.66 8 0.5 > 1 > 3 1 3 acceptor 1 4 acceptor 3 3 4 6 anion > 6 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000019C500000001 > 59626 > 15282 > 137420 1 8566883605907674722 139733 1 11099301056348901806 16714656 1 17904203972720400172 20096714 4 18269265932177188920 24536 1 18270951350052446384 29004967 10 18128822932517888290 5943 1 8729905153830922314 > 115.48 2.1 1.52 0.86 0.2 0.23 -0.06 -0.13 0.12 -0.85 -0.18 0.15 -0.02 0.42 > 195531 > 789 > 2 5 10 $$$$ 66030 Mrv0541 06191410013D 49 49 0 0 0 0 999 V2000 8.3282 -1.3456 -0.4369 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9930 -0.0354 -0.3418 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7873 0.7767 0.1430 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3363 0.5254 0.1312 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4100 0.2088 -0.2219 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5298 -0.3384 -0.2933 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7949 0.9845 0.3202 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8749 0.2353 0.1639 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1424 0.3403 -0.0219 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0692 -0.6509 -0.2011 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3342 1.1413 0.5181 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.4125 -0.0626 0.2316 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6660 0.4780 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5674 -0.9712 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1941 -0.4097 1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3688 0.7529 -0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4247 -1.0224 0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5995 0.1404 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1276 -0.7473 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9808 -0.0783 -1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8907 -1.0673 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8431 0.8665 1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8638 1.7965 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4625 1.5401 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3281 0.6104 1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3328 0.1520 -1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3539 -0.8239 0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4080 -1.3471 0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5339 -0.4403 -1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7040 1.0681 1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7693 2.0060 -0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0114 1.2279 -0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8552 0.3771 1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1672 -0.6774 0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2323 0.2396 -1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9386 -1.6369 0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0772 -0.8096 -1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2145 1.2995 1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3373 2.1447 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4207 0.0842 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5533 0.9212 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6044 -1.1118 -1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4712 -1.9545 0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5187 -0.5336 0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6548 -0.6334 2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9666 1.4412 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8306 -1.7135 1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1369 0.3625 -2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6729 -1.0413 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 49 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 5 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 16 18 2 0 0 0 0 16 46 1 0 0 0 0 17 19 2 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 M END > 420 > 262.4302 > C18H30O > 66030 > 12 > 1 27 43 30 42 7 9 47 23 64 77 59 12 26 51 55 21 40 22 3 32 19 20 35 5 4 63 67 37 57 73 49 44 70 72 76 68 34 75 61 2 13 18 41 11 52 6 24 58 14 39 60 66 54 36 71 10 8 48 50 46 74 29 16 31 25 53 62 17 38 65 45 15 33 28 69 56 > 13 1 -0.53 11 0.14 13 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 45 0.15 46 0.15 47 0.15 48 0.15 49 0.45 > 11 > 3 1 1 donor 1 14 hydrophobe 6 13 15 16 17 18 19 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 000101EE00000001 > 171314 > 15223 > 10299344 5 18187364329026076419 11315181 36 12612752407668258021 11638347 137 16056884615222131158 12592606 108 18187646938396418587 14123256 10 12035447237964177775 14202775 3 18342744035811048071 14216079 64 18131354094162944398 14251764 18 18335139783174590257 14251764 46 18410855468718096388 14344974 52 14346088550170402950 14428016 248 12685091463428807807 155225 1 7997962476163039366 15690457 1 18272930526906799111 1754911 235 14923942362938484559 1818759 1 18260269659915412995 21095086 128 18333168367120575115 21150785 3 15140961755271226649 21267235 1 18412825776391500345 21315763 28 18343301483720932705 21360442 33 13624351435972722560 21360442 67 15646772288689321682 21360443 126 14707214326555791792 21362267 313 10879453681237971749 21792934 111 15769773555209174617 221357 26 16732701637096967692 22224240 67 13470688148792058797 22956985 138 17839187308225425230 232437 2 18335421288648809387 23521765 1 18413108373214173933 246663 6 18410576179885014147 2490 [...truncated...] > 385.14 35.51 1.08 0.91 60.57 0.08 0.01 13.49 -2.82 -1.02 0.05 -1.39 0.03 -0.54 > 742068 > 2355 > 2 5 10 $$$$ 66166 Mrv0541 06191410013D 36 37 0 0 0 0 999 V2000 -4.4385 2.1723 0.3509 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7597 1.7605 0.2018 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 -1.2398 -0.2967 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0967 -2.3926 0.7668 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2113 -0.3037 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3178 -0.4122 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0836 -1.9147 -1.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3574 -3.2553 0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 0.3689 1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5171 0.6091 -1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0971 -0.2011 -1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1850 -0.7611 0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 1.2121 1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6923 1.3504 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1967 0.6421 -0.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3601 -0.0197 0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3664 1.3486 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6138 1.0360 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7549 -3.0780 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0493 -1.9919 1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7816 -2.5519 -1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1579 -1.1988 -2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -2.5583 -1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3334 -3.9977 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4299 -3.8056 -0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2674 -2.6632 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6225 0.2775 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 0.8747 -1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0140 -0.7261 -2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0470 -1.5661 1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5567 1.7578 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8771 2.1719 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9183 0.7450 -1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0748 -0.2684 1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3967 2.5797 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7703 2.4496 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 35 1 0 0 0 0 2 18 1 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 10 14 1 0 0 0 0 10 28 1 0 0 0 0 11 15 2 0 0 0 0 11 29 1 0 0 0 0 12 16 2 0 0 0 0 12 30 1 0 0 0 0 13 17 2 0 0 0 0 13 31 1 0 0 0 0 14 18 2 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 M END > 421 > 242.3129 > C16H18O2 > 66166 > 6 > 1 3 5 4 2 > 25 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.08 2 -0.53 27 0.15 28 0.15 29 0.15 3 0.29 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 36 0.45 5 -0.14 6 -0.14 9 -0.15 > 3 > 6 1 1 donor 1 2 donor 1 7 hydrophobe 1 8 hydrophobe 6 5 9 11 13 15 17 rings 6 6 10 12 14 16 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0001027600000001 > 670914 > 30446 > 10498660 4 17560796598409763521 11640471 11 18342168938702786177 12403259 327 15936702492543382945 12491281 212 18202278126119969626 12633257 1 16225774029281269912 12788726 201 17901960960104204742 12892183 10 16298661685825736520 13571099 52 18337394838051187887 13583140 156 17022900194137252681 13764800 53 18200325431865366962 14142880 1 18337101392800449341 14178342 30 18043236041658898178 14787075 74 18272090535142396723 15309172 13 18186516579395676935 15342168 16 18334301954734405101 15375462 189 8214134196506803844 15534591 1 18341891926297368390 15775835 57 18341890775151304360 15906896 17 18340203119355622767 16945 1 18115301164141564326 1741750 31 18411418453363585024 1813 80 17408247958374999302 18186145 218 18337389335886929959 18981168 100 18125752108089275438 19765921 60 18271239422610509771 20157964 124 18046620106838034941 20361792 2 9079106739856541265 204376 136 18334575724565718563 20510252 161 18122065565939736594 20645476 183 18411978095865140780 [...truncated...] > 358.69 6.78 2.62 1.34 2.15 1.86 0.23 -6.17 -0.82 -1.17 -0.41 -0.21 0.21 -0.4 > 771673 > 1987 > 2 5 10 $$$$ 6618 Mrv0541 06191410013D 33 34 0 0 0 0 999 V2000 4.7085 2.1592 0.2570 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.6926 -2.1470 0.3358 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.7609 -2.7403 -2.0228 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.7351 2.6437 -2.1569 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6921 -0.3742 -1.5211 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6686 0.3028 -1.5558 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0053 0.0359 1.6014 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2432 -0.0725 0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2901 0.1099 0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0782 1.2971 2.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0346 -1.1725 2.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4126 -1.1534 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3949 1.1469 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2317 0.9073 0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2182 -0.8680 0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 0.8059 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3729 -0.8021 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5704 -1.2549 -0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5496 1.2129 -0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5590 -0.2752 -0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5386 0.2384 -0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 1.2961 3.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0233 2.2431 1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0232 1.3092 3.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8740 -1.1794 3.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8808 -1.1116 3.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0661 -2.1458 2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6437 -1.9183 -0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6201 1.8990 -0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1332 1.7604 1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1279 -1.6931 1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2607 0.3904 -1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2381 -0.4522 -1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 32 1 0 0 0 0 6 21 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 18 1 0 0 0 0 12 28 1 0 0 0 0 13 19 1 0 0 0 0 13 29 1 0 0 0 0 14 16 2 0 0 0 0 14 30 1 0 0 0 0 15 17 2 0 0 0 0 15 31 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 M END > 422 > 543.871 > C15H12Br4O2 > 6618 > 6 > 1 5 4 2 3 > 25 1 -0.11 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.11 17 0.11 18 0.11 19 0.11 2 -0.11 20 0.08 21 0.08 28 0.15 29 0.15 3 -0.11 30 0.15 31 0.15 32 0.45 33 0.45 4 -0.11 5 -0.53 6 -0.53 7 0.29 8 -0.14 9 -0.14 > 2 > 9 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 donor 1 6 donor 3 7 10 11 hydrophobe 6 8 12 14 16 18 20 rings 6 9 13 15 17 19 21 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 000019DA00000001 > 709388 > 45674 > 10498660 4 17821998805713119013 10646746 165 17821722819557029796 11582403 64 18121194714624179696 11640471 11 16226037852121293793 11725454 13 18192132992877085888 11759241 127 18263643029623007084 121448 382 17531525485775062563 12156800 1 16837435861016608718 12236239 1 15769228252706569051 12553582 1 15841551872718594599 12670546 177 18410292523059655678 12714826 92 15338841910862660001 12892183 10 9367044671516289342 13583140 156 18115314513791185080 13911987 19 17986680479230823168 13965767 371 16011537336820079764 14251757 17 18338515218592746068 14251764 38 17967532419576752948 14739800 52 16807016661693410852 15375462 189 16415484847805942787 15537594 2 16128383708729232455 15961568 22 17751080417354586700 17349148 13 15719110266439387587 1813 80 15769502009717213184 18186145 218 18335145258561593104 19784866 135 12966592823537909252 200 152 17703800206067832642 20291156 8 15769771338430984110 20361792 2 16271916099971497913 20645477 70 18201167611160735494 2 [...truncated...] > 444.2 9.25 2.61 2.31 0.23 0.02 -0.43 0.03 4.02 0.03 1.46 -0.06 -0.02 2.93 > 899361 > 2731 > 2 5 10 $$$$ 6623 Mrv0541 06191410013D 33 34 0 0 0 0 999 V2000 4.7037 1.7341 -0.1083 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6727 1.7597 0.1081 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0069 -1.3899 -0.0004 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2481 -0.5641 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2913 -0.5160 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1387 -2.3587 1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0268 -2.3626 -1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4704 0.3250 -1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4471 0.3329 1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1871 -0.6812 0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1695 -0.6691 -0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6316 1.0973 -1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6042 1.1115 1.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3485 0.0911 0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3265 0.1096 -0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5707 0.9805 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5439 0.9999 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 -3.0984 1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1297 -1.8287 2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0828 -2.9165 1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9347 -2.9802 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8219 -3.0575 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 -1.8360 -2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7523 0.4367 -1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 0.4336 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0643 -1.3571 1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0556 -1.3369 -1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7926 1.7871 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7610 1.8023 1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0769 -0.0041 1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0551 0.0196 -1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6927 2.2917 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6587 2.3170 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 32 1 0 0 0 0 2 17 1 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 10 14 2 0 0 0 0 10 26 1 0 0 0 0 11 15 2 0 0 0 0 11 27 1 0 0 0 0 12 16 2 0 0 0 0 12 28 1 0 0 0 0 13 17 2 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 M END > 423 > 228.2863 > C15H16O2 > 6623 > 6 > 1 3 2 > 25 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 0.08 2 -0.53 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.29 30 0.15 31 0.15 32 0.45 33 0.45 4 -0.14 5 -0.14 8 -0.15 9 -0.15 > 2 > 5 1 1 donor 1 2 donor 3 3 6 7 hydrophobe 6 4 8 10 12 14 16 rings 6 5 9 11 13 15 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 000019DF00000001 > 641206 > 25371 > 10465860 228 18265052440146906875 10498660 4 17846494807956907777 10618630 7 8862950471944920352 11046707 91 8574440819802817220 11640471 11 18410569587104953028 12138202 97 17632297942700988494 12251169 10 15719115772587467277 12491281 212 18341893034625719138 12633257 1 15647059291015153984 12788726 201 18049710021441717058 12892183 10 15719384001885322888 13571099 52 18261397711031002503 13764800 53 18340221781019704851 14251764 38 17758668950351880149 14739800 52 17985806350554812304 15061688 2 18410575084673810317 15309172 13 17822005415182549066 15342168 16 18187090559068058613 15375462 189 9295287269996453078 15534591 1 18337673126062282338 15653759 3 15068339003624658237 15775835 57 18410853261110395364 15906896 17 18264490774389428130 16945 1 17917141818369727011 17357779 13 13899614313340361589 1741750 31 18337674225716062138 17804303 29 12829490320433961629 1813 80 17692251833473259110 18186145 218 18334012757179395950 19765921 60 18411697656461014379 19868 [...truncated...] > 338.11 7.28 2.04 1.32 0.26 0.87 0 -5.89 0 -0.06 0 0 0.27 -0.69 > 731212 > 1871 > 2 5 10 $$$$ 6626 Mrv0541 06191410013D 27 28 0 0 0 0 999 V2000 -0.0023 1.6164 0.0001 S 0 0 1 0 0 0 0 0 0 0 0 0 -0.0235 2.3472 -1.2592 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0604 2.3462 1.2596 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7904 -1.8261 0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7803 -1.8338 -0.0048 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4202 0.5969 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4352 0.5793 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9856 0.1899 1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9786 0.1869 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9876 0.1896 -1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9807 0.1862 1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1179 -0.6246 1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1096 -0.6294 -1.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1201 -0.6249 -1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1118 -0.6301 1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6852 -1.0319 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6762 -1.0377 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5565 0.4903 2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5472 0.4890 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5607 0.4868 -2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5515 0.4842 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 -0.9397 2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5389 -0.9415 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5517 -0.9369 -2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5477 -0.9469 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0472 -2.0101 -0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0349 -2.0178 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 4 16 1 0 0 0 0 4 26 1 0 0 0 0 5 17 1 0 0 0 0 5 27 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 M END > 424 > 250.27 > C12H10O4S > 6626 > 6 > 1 > 27 1 1.32 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 0.08 18 0.15 19 0.15 2 -0.65 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.45 27 0.45 3 -0.65 4 -0.53 5 -0.53 6 -0.01 7 -0.01 8 -0.15 9 -0.15 > 2 > 6 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 6 8 10 12 14 16 rings 6 7 9 11 13 15 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 000019E200000001 > 299539 > 30463 > 10498660 4 11602816921726694271 10618630 7 18412829062225649822 11046707 91 18340769247774175294 11543360 7 15791737420406750966 11578080 2 18410564089553277668 11640471 11 9078836208340741937 122479 349 9799396841725337322 12251169 10 15697999638896415053 12363563 72 18409448089539692743 12507560 40 14907910335841913130 12633257 1 15697995258030175895 12707595 3 18260546761818558209 12892183 10 15697728020859372050 13296908 3 18410567392382205877 14252887 29 18341045323882010776 14341114 328 15051447266590589787 15342168 16 9727639405909306787 1741750 31 9799397932684077340 1798214 55 9871752407414298627 1813 80 18341908384649022236 18186145 218 11891330911574321448 193927 3 18410583880761837090 19765921 60 8574439690500887749 19862831 5 16298386850894436458 200 152 17458069235705678770 20112054 13 10807932673874256906 20361792 2 18409166623279660365 20388580 30 18261678172173859517 20645477 70 18116709810773163719 20671657 53 18040436594280037884 20871999 31 1680531 [...truncated...] > 330.22 7.98 1.87 1.47 0.07 0.75 0 -6.66 0 -0.01 0 0 0.17 0.02 > 701615 > 1843 > 2 5 10 $$$$ 6643 Mrv0541 06191410013D 28 28 0 0 0 0 999 V2000 3.8741 0.1649 -0.1615 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 -0.2973 0.2823 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4422 1.0312 -0.1215 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2014 -0.1714 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0808 -0.5986 1.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3306 -1.4560 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1538 1.5193 -1.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4295 0.8001 0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4567 -1.0368 -0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8154 0.9144 0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8425 -0.9228 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 0.0528 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5284 0.9064 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1718 1.8362 0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8021 0.2193 2.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5700 -1.5031 2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1586 -0.7574 1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4202 -1.4966 -0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9435 -2.4307 -0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1396 -1.3493 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 2.4546 -1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4851 0.7976 -2.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0895 1.7186 -1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0989 1.4830 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0189 -1.8108 -1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 1.6794 1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3882 -1.5963 -1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1765 0.8905 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 9 11 2 0 0 0 0 9 25 1 0 0 0 0 10 12 2 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 M END > 425 > 164.2441 > C11H16O > 6643 > 6 > 1 3 2 4 > 13 1 -0.53 10 -0.15 11 -0.15 12 0.08 2 0.14 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 4 -0.14 8 -0.15 9 -0.15 > 2 > 4 1 1 donor 1 7 hydrophobe 3 2 5 6 hydrophobe 6 4 8 9 10 11 12 rings > 12 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 000019F300000001 > 381439 > 20298 > 12138202 97 18263349335516885263 124424 183 18263352625625364034 12716758 59 17750238010620356115 12932764 1 18409732867604775490 13024252 1 17022902363380398139 13839132 238 17823972338495096381 15775835 57 18413109450475615767 16945 1 17989492887770527338 17844478 74 18336281114302789563 18534176 82 18259701198885681621 19837323 101 17604151419997827321 200 152 16917058997466323511 20201158 50 18201999902159150086 21524375 3 17608352555280812829 22802520 49 18043820774990008343 23402539 116 17821721763148055871 23402655 69 17845644829882111789 25 1 18055913187040877901 2748010 2 17773304841395818472 305870 269 16662321793900578673 3248919 1 17167575003624761218 369184 2 18411139129965244035 5084963 1 18200308960623465218 528886 8 17703793595707027674 63268167 104 17775005656887321490 8030462 33 17531232980995242195 > 241.09 4.66 1.41 1.33 2.63 0.04 0.18 0.35 -0.43 -0.75 -0.36 -0.79 0.12 0.77 > 492899 > 1416 > 2 5 10 $$$$ 66494 Mrv0541 06191410013D 40 42 0 0 0 0 999 V2000 2.8570 -4.5310 -0.6480 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6679 -0.6651 0.0504 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1385 0.9113 1.3165 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7233 2.1003 2.6394 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0970 0.1649 0.3782 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4092 1.4012 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7114 -1.1205 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6219 -0.0622 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4507 2.1457 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1774 1.8070 -1.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8379 -2.0358 1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 0.5531 1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2596 -1.2775 -1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0954 -0.8670 -0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9058 3.2957 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2778 2.9569 -2.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5683 -3.1966 0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7978 0.3477 1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9899 -2.4385 -1.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4727 -1.0724 -0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3193 3.7013 -1.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1443 -3.3981 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3240 -0.4649 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0814 1.7447 1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0536 0.3312 1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9775 1.2512 -1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3911 -1.8865 2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0187 1.1895 1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1474 -0.5597 -1.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4648 -1.3386 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7170 3.8840 0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1758 3.2709 -3.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6808 -3.9366 1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4502 0.8274 1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4338 -2.5915 -2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8772 -1.7032 -1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6743 4.5960 -2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8612 -5.0818 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1025 -0.1705 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5541 0.6426 2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 38 1 0 0 0 0 2 23 1 0 0 0 0 2 39 1 0 0 0 0 3 24 1 0 0 0 0 3 40 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 24 1 0 0 0 0 10 16 1 0 0 0 0 10 26 1 0 0 0 0 11 17 1 0 0 0 0 11 27 1 0 0 0 0 12 18 1 0 0 0 0 12 28 1 0 0 0 0 13 19 2 0 0 0 0 13 29 1 0 0 0 0 14 20 2 0 0 0 0 14 30 1 0 0 0 0 15 21 1 0 0 0 0 15 31 1 0 0 0 0 16 21 2 0 0 0 0 16 32 1 0 0 0 0 17 22 2 0 0 0 0 17 33 1 0 0 0 0 18 23 2 0 0 0 0 18 34 1 0 0 0 0 19 22 1 0 0 0 0 19 35 1 0 0 0 0 20 23 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > 426 > 320.3386 > C20H16O4 > 66494 > 8 > 1 3 2 5 4 6 > 39 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.63 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 39 0.45 4 -0.57 40 0.5 5 0.43 6 -0.14 7 -0.14 8 -0.14 9 0.09 > 4 > 8 1 1 donor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 6 6 9 10 15 16 21 rings 6 7 11 13 17 19 22 rings 6 8 12 14 18 20 23 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 000103BE00000001 > 846512 > 40654 > 11069576 57 17985238985069296015 11578080 2 18119243969921063212 11582403 64 15768069436381710880 11640471 11 17250044100757572189 12293681 25 17904451057661785671 12553582 1 18047196250319085659 12643181 29 17903943372182386204 12714826 92 17687751536374461210 12788726 201 17249776447248968027 13140716 1 18193835074887633491 133893 2 18267043737715227057 13681431 1 18337684022278072859 14787075 74 18264214612983575506 14863182 85 18197216060606386651 15906896 17 17181937077751703018 16752209 62 17402893821941124102 17492 54 17970093190947432500 17980427 26 17344320458487250448 1813 80 18125457319062425359 20567600 347 18056198222455754215 20600515 1 17625276207789758693 20645476 183 17614561866351017869 20739085 24 18335691771891645224 21033648 29 13987151927606797301 22182313 1 18189598481040968277 2255824 54 18338247036893555959 22907989 373 16752145713495418485 23419403 2 18054770802717243816 23559900 14 18334863814362193107 23598288 3 16890338356286995387 2748010 [...truncated...] > 470.43 5.94 5.08 1.82 10.74 2.05 0.35 1.52 0.9 -6.92 -1.91 -0.96 -1.11 0.4 > 1040854 > 2514 > 2 5 10 $$$$ 66603 Mrv0541 06191410013D 14 14 0 0 0 0 999 V2000 -2.6906 1.6003 0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6942 -1.5945 -0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 1.5950 0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 -1.5995 -0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 2.7612 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0034 -2.7615 0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 1.3948 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -1.3952 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2071 0.6986 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2087 -0.6963 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2087 0.6960 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2074 -0.6989 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9191 3.0709 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9187 -3.0715 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 M END > 427 > 247.891 > C6H2Cl4O2 > 66603 > 4 > 1 > 14 1 -0.18 10 0.18 11 0.18 12 0.18 13 0.45 14 0.45 2 -0.18 3 -0.18 4 -0.18 5 -0.53 6 -0.53 7 0.08 8 0.08 9 0.18 > 0 > 3 1 5 donor 1 6 donor 6 7 8 9 10 11 12 rings > 12 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0001042B00000001 > 273948 > 15223 > 10967382 1 18194682553581652197 11206711 2 18265615570710631061 12423570 1 18046062919669856353 13140716 1 18410856516690117073 16945 1 18122626325221998598 193761 8 18410855464423129093 20588541 1 18121784103678869134 21040471 1 18410856607042912740 21501502 16 18410856563934756869 2334 1 18410856593999527943 23526114 1 18410575088958046325 23552423 10 18333734610986851894 23559900 14 18198628731881364326 241688 4 18410575050303379874 2748010 2 18410855460128161903 5084963 1 18202563977362679299 528886 8 18339074870011290291 53812653 166 18271242836593026121 66348 1 18410575067483209729 > 242.69 3.79 2.98 0.62 0 0 0 0 0 0 0 0 0 0 > 478019 > 1487 > 2 5 10 $$$$ 6669 Mrv0541 06191410013D 39 39 0 0 0 0 999 V2000 -1.2385 2.9655 1.0912 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.2127 -2.9654 -1.1024 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.2100 2.9610 -1.1038 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2420 -2.9673 1.0927 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9714 -0.0032 1.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9238 2.4411 -0.0013 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9261 -2.4444 -0.0004 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4477 -0.0004 -0.0195 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9102 -0.0018 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2122 1.2059 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2135 -1.2100 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9495 0.7270 -1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9837 0.7293 1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0741 -1.4133 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1826 1.2053 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1814 -1.2107 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8793 -0.0031 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9373 2.4999 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9345 -2.5062 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3394 -0.0041 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1179 -0.0053 -1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8988 0.2977 -1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1933 1.7800 -1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2531 0.6315 -2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9429 0.3020 1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3110 0.6340 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2213 1.7825 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1670 -1.2279 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0318 -1.9568 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0556 -1.9551 0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9398 2.9369 -0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4895 3.2158 0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9767 2.4018 0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4794 -3.2277 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9482 -2.9353 -0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9700 -2.4104 0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7398 0.8921 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4335 -0.0056 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7391 -0.9033 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 20 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M CHG 4 1 -1 2 -1 6 1 7 1 M END > 428 > 294.3031 > C14H18N2O5 > 6669 > 6 > 1 2 > 18 1 -0.52 10 0.13 11 0.13 15 -0.14 16 -0.14 17 0.09 18 0.14 19 0.14 2 -0.52 20 0.42 21 0.06 3 -0.52 4 -0.52 5 -0.57 6 0.91 7 0.91 8 0.14 9 -0.14 > 4 > 9 1 1 acceptor 1 1 anion 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 5 acceptor 4 8 12 13 14 hydrophobe 6 9 10 11 15 16 17 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00001A0D00000001 > 1352598 > 45836 > 10967382 1 18338516339584484658 11132069 177 18342454846286083096 11578080 2 17316161944531136412 12403814 3 17603583045147251205 12553582 1 18410015442098304104 13027679 85 18267306611035812101 13140716 1 18266458891902512328 13221675 6 18410294709535781550 13538477 17 18187081784871657754 13583140 156 16877660167074851088 14178342 30 18125433108131317872 14614273 12 18044934563237178685 14790565 3 18266481874162762860 15309172 13 18339084791491252145 16752209 62 18263913376276195212 16945 1 18410855451807324008 193761 8 17834394518946508011 19591789 44 18338244889067224319 19868273 325 18265617765364968438 20028762 73 18057612173351833383 20510252 161 18343299232667323016 20739085 24 17905918897100486064 21160774 45 18408604751463094741 21501502 16 18122905605607668526 2334 1 17978228588738857440 23402539 116 18271512174065822911 23419403 2 14730180998720433994 23493267 7 17530680983393373249 23558518 356 18120378657293862090 23559900 14 18342746239297172980 238 59 [...truncated...] > 392.86 5.44 3.5 1.06 3.34 0.13 0.07 0.04 0.28 -1.22 -0.05 -0.2 -0.12 0 > 833358 > 2225 > 2 5 10 $$$$ 6697 Mrv0541 06191410013D 28 31 0 0 0 0 999 V2000 0.9059 -2.8906 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 0.1171 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0700 1.1090 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7861 -1.2586 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3566 0.6944 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6955 -0.6733 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4555 0.4957 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6265 -1.6981 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4687 2.4599 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7963 -2.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8018 1.8501 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4583 -0.4865 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4271 1.6101 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0321 -1.1025 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8142 2.8256 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1303 -1.8393 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7607 1.1855 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0628 -0.1696 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2557 3.2691 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5626 -3.2901 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8447 2.1597 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5097 -0.2052 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2594 2.6833 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2869 -2.1590 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0895 3.8764 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9162 -2.5889 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 1.9200 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0974 -0.4988 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 2 0 0 0 0 3 5 1 0 0 0 0 3 9 2 0 0 0 0 4 8 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 13 2 0 0 0 0 6 8 1 0 0 0 0 6 14 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > 429 > 230.2607 > C17H10O > 6697 > 4 > 1 > 24 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.15 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 4 0.09 6 0.09 8 0.4 9 -0.15 > 0 > 5 1 1 acceptor 6 2 3 4 5 6 8 rings 6 2 3 7 9 11 15 rings 6 2 4 7 10 12 16 rings 6 5 6 13 14 17 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00001A2900000001 > 611047 > 25463 > 10319926 262 18197472131637331232 10411042 1 17906172102634570242 10493431 412 18198070188005342929 10608611 8 18412543197882221824 10616163 171 18410857646446097422 10967382 1 18050285873296481957 11132069 177 18412258462845849216 11680986 33 18122630452743852203 12403259 226 18341889727506208512 12553582 1 17979075208170697286 12730499 353 17323231516704199973 13027679 85 18339641269382840269 13140716 1 18410857684921234545 13380535 76 18267299841929775382 13583140 156 14261363435361281199 138480 1 16465018611600099621 14178342 30 18265602196414547400 14223421 5 18339645538089663590 14614273 12 18260541200083973021 14790565 3 17904503031452132293 15196674 1 18410575110453988198 15442244 35 18264766567593391498 15536298 74 18342740745385063566 16945 1 18266740190500713799 17492 89 18408602530987037258 17804303 29 18412548674208013460 193761 8 18194683670204804743 19591789 44 18411703192294264742 20510252 161 18343022224345758912 20905425 154 18341615871553678150 2102 [...truncated...] > 364.56 6.01 3.1 0.61 2.94 0.22 0 0.02 0 -1.39 0 0 0.01 0 > 842899 > 1865 > 2 5 10 $$$$ 67114 Mrv0541 06191410013D 28 28 0 0 0 0 999 V2000 -4.4453 -0.5583 -0.2318 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9796 -0.0652 -0.0077 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6223 -1.2870 -0.4488 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8011 1.0600 0.3927 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5729 0.0327 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6676 -2.3173 0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9455 2.0643 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0364 1.2129 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2093 -1.0509 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4276 1.3095 0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6005 -0.9541 -0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2097 0.2262 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6602 0.3273 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1696 -1.6966 -1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6578 -1.0701 -0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4456 1.5360 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8070 0.7035 0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2050 -1.9242 1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6720 -2.6173 1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1910 -3.2167 0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3876 1.5931 -1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9882 2.4974 -1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6021 2.8846 -0.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5125 2.0900 0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2008 -1.9943 -0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8878 2.2358 0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1930 -1.8089 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0577 1.2958 0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 9 11 2 0 0 0 0 9 25 1 0 0 0 0 10 12 2 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 13 28 1 0 0 0 0 M END > 430 > 177.2429 > C11H15NO > 67114 > 6 > 1 8 6 9 3 7 5 4 2 > 16 1 -0.57 10 -0.15 11 -0.15 12 0.09 13 0.42 2 -0.84 24 0.15 25 0.15 26 0.15 27 0.15 28 0.06 3 0.37 4 0.37 5 0.1 8 -0.15 9 -0.15 > 4 > 3 1 1 acceptor 1 2 cation 6 5 8 9 10 11 12 rings > 13 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001062A00000001 > 4065 > 15223 > 10130415 120 18272086059053335643 10980938 120 18342458161789773921 11769659 78 18338230458198383035 12032990 46 18342461413549742775 12932764 1 17386002819588666569 13380535 21 18339651155869995914 13380535 76 18337673126230847106 13760787 5 18341895186768116973 14325111 11 18341613702869311633 14576447 43 17914599795390319799 14897335 6 18341330093119690644 15375462 6 18333452040630139061 15442244 35 18267586801606252768 15536298 74 18272933812925844198 15775835 57 18272373117503426588 16945 1 18270114746257942184 18186145 218 18334576798354976365 18619055 16 18412539907800051637 19026448 4 17530965778759202349 19422 9 18343305838432148761 19786989 88 17895749724666559636 20281475 54 18342455959083506787 20559304 39 18342174436703835464 20645477 70 18411980239449882823 20871998 22 18125721176209855550 21501502 16 18270407083360055281 21501925 9 18341039718991965298 2255824 54 18335425642986128662 22959321 4 18410575042045884307 23463225 33 18341612568718312151 23552 [...truncated...] > 256.68 6.28 2.05 0.77 4.13 0.17 0 0.3 -0.29 -2.23 0.05 -0.24 -0.02 -0.64 > 520188 > 1507 > 2 5 10 $$$$ 67174 Mrv0541 06191410013D 39 40 0 0 0 0 999 V2000 4.1326 -3.0902 -0.0993 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1597 -3.7135 -1.0411 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4736 -0.1492 -0.7112 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5909 4.2859 -0.8766 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0318 -0.4372 0.7497 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7097 -1.6607 0.0968 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5321 -0.3578 0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6874 0.8583 0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0206 -0.6654 2.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2032 -1.7896 0.4205 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2734 0.6627 0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6906 1.1634 -1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0117 -1.3138 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2803 1.6266 1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7994 -2.9640 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6188 0.7338 0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3391 2.3312 -1.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3571 -1.2429 -0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9288 2.7944 0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1607 -0.2189 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9581 3.1468 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2233 -2.5944 0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6216 -1.6211 -0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5128 0.1357 2.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9914 -0.7627 2.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5508 -1.5927 2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 -1.9598 1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7517 -0.8954 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8688 1.4176 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2125 0.5434 -1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 -2.1323 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 1.3995 2.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2338 1.5375 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3582 2.6007 -2.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7746 -1.9880 -1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4077 3.4216 1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5121 -3.8511 -0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8769 0.6198 -0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9620 4.7262 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 37 1 0 0 0 0 2 15 2 0 0 0 0 3 20 1 0 0 0 0 3 38 1 0 0 0 0 4 21 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 15 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 16 1 0 0 0 0 11 29 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 13 18 2 0 0 0 0 13 31 1 0 0 0 0 14 19 2 0 0 0 0 14 32 1 0 0 0 0 16 20 2 0 0 0 0 16 33 1 0 0 0 0 17 21 2 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 M END > 431 > 286.3224 > C17H18O4 > 67174 > 8 > 1 7 4 3 6 5 2 > 30 1 -0.65 10 0.06 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.66 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 0.08 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.5 38 0.45 39 0.45 4 -0.53 5 0.29 7 -0.14 8 -0.14 > 5 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 9 hydrophobe 3 1 2 15 anion 6 7 11 13 16 18 20 rings 6 8 12 14 17 19 21 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0001066600000001 > 719217 > 40652 > 11045515 52 18120941607410664190 11101153 10 18120108195732039926 11640471 11 17247222715229004893 11833330 49 17904201425862679594 121448 382 17552923240128931785 12173636 292 17618215552122237173 12500047 106 17618226547692663036 12788726 201 17684372754691693642 13004483 165 17979349759723878446 13009979 54 17988371347498233179 13149001 5 17968394388989034795 13590594 115 18120101580733259153 13681431 1 18337679628721714538 14181834 199 18343869900370753390 14910302 57 17196302811877149382 14955137 171 17907605552680380643 15502722 9 18338237184175262283 15842332 3 17917446315072394473 15906896 17 17033311684541620290 167882 2 18263647423828133668 16945 1 18409456898522891873 17539 30 17617375083036163886 17980427 23 17560233596995491953 1813 80 18265328409044447410 18915476 22 18192450747041547811 20600515 1 17485372166417624112 20602899 9 17695083479719868280 21524375 3 17682385198234618833 2255824 54 18411701019008995670 22907989 373 17473275271085795998 2336615 [...truncated...] > 408.69 6.65 4.49 1.39 8.32 0.29 0.42 1.08 -1.76 -8.04 -1.51 -0.19 -0.26 -0.37 > 877329 > 2254 > 2 5 10 $$$$ 6720 Mrv0541 06191410013D 14 14 0 0 0 0 999 V2000 -1.1176 2.7066 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1165 -2.7069 -0.0011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 -2.7196 0.0009 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0344 2.7201 -0.0013 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6081 0.0004 0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9533 1.0973 0.0010 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.9532 -1.0979 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3548 -0.0003 0.0004 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9253 -0.0002 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2279 1.2080 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2276 -1.2080 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1673 -1.2078 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8645 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 M CHG 2 6 -1 8 1 M END > 432 > 295.335 > C6Cl5NO2 > 6720 > 4 > 1 > 14 1 -0.18 10 0.18 11 0.18 12 0.18 13 0.18 14 0.18 2 -0.18 3 -0.18 4 -0.18 5 -0.18 6 -0.52 7 -0.52 8 0.91 9 0.13 > 1 > 4 1 6 acceptor 1 6 anion 1 7 acceptor 6 9 10 11 12 13 14 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00001A4000000001 > 662401 > 20379 > 10967382 1 18266741285717354788 12423570 1 15950168537612653375 13140716 1 18266741470648842816 13380535 76 18410569600232980714 16945 1 18410575089179585798 193761 8 18410573968150930016 20588541 1 18410858758953351382 2334 1 17978510067994672128 23463225 33 18264203789280159520 23526114 1 18122626325512149012 23552423 10 18409731780777498533 23559900 14 18342747325981914716 241688 4 17906172854374257264 2748010 2 18122344850519588108 528886 8 18411412886948812945 53812653 166 18342452613029793752 7364860 26 18413107264621871232 > 280.74 4.22 3.52 0.61 0.12 0 0 0 0 0.41 0 0.07 0 0 > 55371 > 1725 > 2 5 10 $$$$ 67542 Mrv0541 06191410013D 20 19 0 0 0 0 999 V2000 0.9399 -0.1644 -2.1131 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3930 -1.5971 -1.1699 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0201 1.8564 -0.6133 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 0.7793 -1.7870 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1058 -1.7949 -0.3548 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7726 -1.1893 1.2483 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8337 0.6020 1.6672 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3624 1.6970 0.5886 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6509 1.4471 0.9275 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2265 0.0013 1.3656 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9860 0.7653 -0.6562 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6535 -0.4344 -0.0973 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1463 -1.7361 0.9987 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3014 -0.4468 -0.9399 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6947 0.6761 -0.6830 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3610 -0.7493 0.1080 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5932 0.5713 0.5404 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3111 0.3720 0.4478 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4676 -0.6556 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2147 -1.2389 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 18 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 19 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 M END > 433 > 314.0534 > C6HF11O2 > 67542 > 6 > 1 21 15 4 11 20 12 5 19 13 17 3 18 16 7 9 2 10 6 14 8 > 20 1 -0.34 10 -0.34 11 -0.34 12 -0.65 13 -0.57 14 0.68 15 0.68 16 0.68 17 0.74 18 1.02 19 0.66 2 -0.34 20 0.5 3 -0.34 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 -0.34 9 -0.34 > 5 > 3 1 12 acceptor 1 13 acceptor 3 12 13 19 anion > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000107D600000001 > 114384 > 15281 > 10863032 1 18201159836673512689 11132069 177 18188209930687648224 12138202 97 17169524373231773005 12423570 1 12255040729527171213 12654903 92 9151176441365468427 12808571 1 18200612383321109652 13024252 1 16009018454422445961 13027679 85 17256532915741579051 15775835 57 18335711528466737696 16945 1 18129656521076389538 20525323 117 18408037416369078553 21501502 16 18269282270068986177 23419403 2 16260042684229850892 2748010 2 18059019362838609852 296302 2 18040715909099000077 3286 77 18336535097325837416 369184 2 17458054954517536905 430814 3 15051740789034597835 5084963 1 18261401009386505342 528886 8 10952055549894008864 > 299.26 4.16 1.6 1.5 0.18 0.08 -0.32 0.22 0.97 0.22 0.05 -0.19 -0.05 0.18 > 639644 > 1634 > 2 5 10 $$$$ 6776 Mrv0541 06191410013D 26 28 0 0 0 0 999 V2000 -0.3515 -2.6490 -0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3512 2.6492 -0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0118 -0.7236 0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0117 0.7235 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3538 -0.5248 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3538 0.5248 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1701 0.8596 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1702 -0.8596 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1904 -1.4349 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1904 1.4349 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6485 -1.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6486 1.0573 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2813 1.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2813 -1.7114 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7531 -0.2049 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7531 0.2048 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5698 1.1765 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5698 -1.1765 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8044 -2.1333 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8046 2.1334 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1650 2.7918 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 -2.7919 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4278 1.8434 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4277 -1.8435 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9536 -1.6944 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9536 1.6945 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 10 2 0 0 0 0 3 15 1 0 0 0 0 3 25 1 0 0 0 0 4 16 1 0 0 0 0 4 26 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 M END > 434 > 240.2109 > C14H8O4 > 6776 > 4 > 1 > 26 1 -0.57 10 0.4 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 0.08 17 -0.15 18 -0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.45 26 0.45 3 -0.53 4 -0.53 5 0.09 6 0.09 7 0.09 8 0.09 9 0.4 > 0 > 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 6 5 6 7 8 9 10 rings 6 5 7 11 13 15 17 rings 6 6 8 12 14 16 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 15 > 00001A7800000001 > 519308 > 35562 > 10411042 1 15384437207411997957 10608611 8 18338232669906145356 10967382 1 18410575097563850534 11132069 177 18411133606536938128 11471102 20 18410289207434710190 11680986 33 18121499325956756121 11806522 49 18410572907573641343 12011746 2 18410575101842948406 12032990 46 18411422773800049879 12403814 3 17603300457774108389 13140716 1 17978229683644268929 13221675 6 18410573998052320206 13380535 76 18411139147282464518 13862211 1 18410849979750314339 14790565 3 18410583910858652972 15196674 1 18410575041713405957 15230672 131 13146976043298681723 15442244 35 18050285873565825770 15536298 74 18342739577022155270 16945 1 18266459995371470854 18186145 218 18339083666283660636 18522853 276 18412263939076915993 193761 8 17906453586057887751 19591789 44 18338797818851446535 200 152 18202274806621900989 20028762 73 18057888142180444751 20510252 161 18272089353293466192 21029758 11 18342172284772648569 21029758 27 18187935018241903645 21267235 1 18410865351548952086 221490 88 [...truncated...] > 346.95 7.76 2.24 0.6 0 0 0 0 -0.01 0 0 0 0 0 > 787961 > 1795 > 2 5 10 $$$$ 6781 Mrv0541 06191410013D 30 30 0 0 0 0 999 V2000 -2.0629 -0.8513 -0.4923 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3748 -0.6827 -0.1692 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0404 -0.3295 1.7496 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 -1.2814 1.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7835 0.9749 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5996 0.7967 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 2.2091 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4291 1.8527 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6764 -0.1087 0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 -0.4802 0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5070 3.2650 -0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8759 3.0869 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9459 -1.9491 -0.2376 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0686 -1.9081 0.0892 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2582 -2.6445 -1.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3261 -1.9498 -0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4130 2.3604 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5111 1.7524 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9377 4.2261 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5217 3.9103 -0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4628 -2.6516 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8708 -1.5746 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3306 -1.9604 1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4210 -2.7536 -0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3393 -3.0072 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9321 -3.4910 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7243 -1.9480 -2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8824 -2.8752 -0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0795 -1.8791 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9741 -1.0984 -0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 435 > 222.2372 > C12H14O4 > 6781 > 8 > 1 16 6 9 18 28 4 23 11 25 5 13 14 17 3 12 19 10 22 21 27 24 26 20 8 15 2 7 > 18 1 -0.43 10 0.63 11 -0.15 12 -0.15 13 0.28 14 0.28 17 0.15 18 0.15 19 0.15 2 -0.43 20 0.15 3 -0.57 4 -0.57 5 0.09 6 0.09 7 -0.15 8 -0.15 9 0.63 > 6 > 3 1 3 acceptor 1 4 acceptor 6 5 6 7 8 11 12 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00001A7D00000001 > 421416 > 15224 > 11578080 2 17774141539980979249 116883 192 18339341033994210357 12553582 1 18335702723684184426 13083527 12 18121751045711055768 13931106 250 18051671283770479470 14817 1 14088896566963839617 15669948 3 17901386697723474834 16945 1 17975427019936706321 17539 30 18267570326032447959 20602899 9 17482257224263995755 20645476 183 16809566140492794600 20645477 70 17976240659243153623 20671657 53 18339068389133013743 20871998 184 18050015384788267681 21421566 26 18270131106205104622 21524375 3 17179960731481407912 23114952 82 17970898093213778269 23419403 2 16962037870316775948 23530152 11 16968855048535184373 23557571 272 18127394680288692546 23559900 14 17836080071359215202 23598291 2 18270688674733327947 23728640 28 17616517468014053026 25 1 17612866415547837541 257057 1 18410846672699005252 2748010 2 18334572430315714224 3060560 45 17327159452820356253 3071541 250 18336551628412288199 53812653 217 18047748204728246667 6338986 31 18410845581745741471 6992083 37 182003319 [...truncated...] > 305.8 5.17 4 1.13 2.71 2.09 0.15 -6.72 -1.57 -0.39 -1.56 -0.59 -0.5 -0.64 > 628331 > 177 > 2 5 10 $$$$ 67818 Mrv0541 06191410013D 23 22 0 0 0 0 999 V2000 -0.0926 -2.3914 -0.1835 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1988 -1.1415 -1.5778 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4076 -0.8943 -1.7906 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4566 0.9460 -1.1431 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7281 -0.7839 1.8879 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4052 -1.5683 0.7535 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 0.3761 1.4937 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2072 -1.4373 0.7746 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9764 1.6440 0.5772 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7303 1.0007 1.6913 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 1.8816 -0.2887 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9071 0.6682 1.0763 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6774 0.0631 -1.0062 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1034 0.4833 -0.4584 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3757 1.2184 -1.7409 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 -1.1010 -0.4296 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7973 -0.2993 -0.7238 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3810 -0.6660 0.7034 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8112 -0.1925 0.4046 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9819 0.7281 0.5919 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0355 0.6149 0.0469 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8137 0.8512 -0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6363 0.5541 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 21 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 22 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 M END > 436 > 364.0609 > C7HF13O2 > 67818 > 8 > 1 50 14 37 2 45 25 48 41 44 16 19 28 4 32 17 49 3 34 47 7 43 39 18 12 5 22 38 42 9 8 46 40 10 6 33 23 36 30 24 21 31 26 35 29 20 11 27 13 15 > 23 1 -0.34 10 -0.34 11 -0.34 12 -0.34 13 -0.34 14 -0.65 15 -0.57 16 0.68 17 0.68 18 0.68 19 0.68 2 -0.34 20 0.74 21 1.02 22 0.66 23 0.5 3 -0.34 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 -0.34 9 -0.34 > 6 > 3 1 14 acceptor 1 15 acceptor 3 14 15 22 anion > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000108EA00000001 > 159472 > 1528 > 10062212 137 16629683912163940478 10863032 1 18334009488777829491 10948715 1 18260258642601397581 12138202 97 18271800246217795311 12251169 10 14634875227708496149 12382932 28 16225767402156787932 12423570 1 13846460828396966215 12491281 212 18335706026682222720 13024252 1 16153702154814095243 13296909 8 17603583075417743683 13299463 15 15841549660958188693 13571099 52 17202194114840842161 13581323 91 17530971284606621553 13764800 53 18342181089312823371 144361 1 16271918324722125043 15061688 2 18189601779322812677 15309172 13 18410017628099501291 15775835 57 18040715853069343789 15852999 172 18260827060227729607 16945 1 18194691353959300195 18186145 218 18271531896534391076 19868273 325 17987228013844414325 20361792 2 8214136352564620419 23236772 104 17241325909709000610 23402539 116 18060125553304054981 23419403 2 16053202548618788699 23557571 272 18270130131173785207 23559900 14 18410853244595106210 2748010 2 18340225027957075079 296302 2 18272647944192496881 3286 [...truncated...] > 346.45 5.43 1.64 1.54 1.31 0.33 0.01 -1.96 -0.17 -0.17 0.07 -0.29 0.01 0.22 > 747551 > 1867 > 2 5 10 $$$$ 6782 Mrv0541 06191410013D 42 42 0 0 0 0 999 V2000 -2.2840 -0.1709 -0.1275 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1555 -0.2666 -0.0093 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1078 0.7183 1.9885 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5555 -0.4956 1.6297 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6511 -2.0429 -0.8163 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0120 -1.7664 -0.4464 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2111 -1.1415 0.3405 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7859 -1.4768 0.4237 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4626 -2.7927 -1.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7178 -3.0296 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0464 -0.6435 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 -3.1030 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8552 1.6595 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4927 1.3654 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8090 0.7009 0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0394 0.1255 0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 2.8374 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3644 2.2850 -0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4955 3.7569 -0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 3.4809 -0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0775 -1.4122 -1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6904 -1.8204 -1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0843 -0.6273 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7429 -1.7409 1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0655 -2.2991 0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0794 -1.3731 1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7891 -3.4353 -2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9704 -3.4250 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7171 -2.0971 -1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0598 -3.6571 -1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5894 -2.4998 0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3327 -3.6882 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9200 -0.8630 -0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3908 -0.5152 0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6303 0.3105 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4982 -3.3316 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 -3.9182 -0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 -3.0923 0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4296 3.0588 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4356 2.1081 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8801 4.6883 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5492 4.1987 -1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > 437 > 278.3435 > C16H22O4 > 6782 > 8 > 1 76 32 141 11 135 50 136 95 13 53 35 30 3 115 112 38 133 68 105 57 49 20 96 85 128 54 8 27 106 66 130 140 46 61 143 93 6 70 126 108 78 69 19 7 109 55 41 43 123 23 102 71 129 77 117 80 82 36 9 88 110 79 97 137 134 131 103 91 33 114 10 125 89 111 58 132 83 29 4 74 48 45 42 22 116 81 120 39 67 122 47 5 25 26 127 142 64 56 87 59 119 31 60 118 28 107 124 34 101 100 138 94 40 72 2 121 37 14 73 98 17 63 92 24 84 75 99 139 15 113 21 12 51 16 90 65 62 86 18 104 52 44 > 18 1 -0.43 13 0.09 14 0.09 15 0.63 16 0.63 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 3 -0.57 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 7 0.28 8 0.28 > 8 > 5 1 3 acceptor 1 4 acceptor 3 5 9 10 hydrophobe 3 6 11 12 hydrophobe 6 13 14 17 18 19 20 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00001A7E00000001 > 499665 > 25373 > 107951 10 16815201064618227659 11069576 57 17553178305594937735 11315621 246 18270695164693027510 11578080 2 17987221400276092793 12107183 9 18341345452851624203 12553582 1 18261107452730341947 12633257 1 15051450582648363495 13004483 165 18338505357411494911 13009979 54 18058746804583290571 14251757 5 18189884323777691277 14863182 85 17765141061811544040 17539 30 18264478495114280741 1813 80 18337662113539347267 19141452 34 18270407061879794769 20291156 8 18341890839786979367 20388580 30 18268428112985976823 20602899 9 17694771931166314881 20645477 70 17901654192782324303 20671657 53 18410292557715065863 21421566 26 18340206289093591574 21634736 98 18267586986316506006 23598288 3 17971775284159461988 23598291 2 18339934817554571329 3060560 45 17396972935141923981 4280585 95 18335969948370473658 46194498 28 17753030981120209655 531348 171 17831871149169114766 59124914 9 8646503920247768966 > 388.11 8.2 5 1.2 4.39 2.08 0.29 -12.22 -1.31 -0.92 -2.16 -0.6 0.03 -1.05 > 78788 > 2275 > 2 5 10 $$$$ 6786 Mrv0541 06191410013D 54 54 0 0 0 0 999 V2000 0.6561 1.8318 0.8151 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 -1.6204 0.5317 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2661 0.9159 2.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2863 -2.3503 0.8473 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2332 1.9780 0.5895 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5292 -2.7150 0.0813 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5047 2.6462 0.0588 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0548 -2.5863 0.1120 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3875 2.8952 1.4715 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8794 -2.5702 1.4564 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3636 1.7204 -0.8036 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7070 -2.7558 -1.2607 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1196 2.1988 1.9477 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6378 -2.6724 1.3710 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5744 2.4508 -1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2121 -2.5475 -1.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5438 0.8674 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 -0.4509 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8310 1.1939 1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4789 -1.5611 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9097 1.9095 -1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5180 -0.7268 -1.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5797 1.6334 -2.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8839 0.3154 -2.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6413 1.6314 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5110 1.0838 1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1321 -1.9538 -0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2608 -3.6904 -0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1019 3.0070 0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2224 3.5294 -0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4655 -3.3344 0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3189 -1.6022 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1152 3.7870 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9721 3.2248 2.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1522 -1.5931 1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2614 -3.3412 2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6986 0.8650 -0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7664 1.3238 -1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4955 -3.7577 -1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2787 -2.0341 -1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4568 2.8838 2.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3742 1.3043 2.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 -2.5645 2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9328 -3.6417 0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1774 1.7706 -1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2686 3.2916 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2072 2.8368 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6595 -2.6735 -2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4537 -1.5410 -0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6759 -3.2720 -0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6824 2.9419 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7598 -1.7495 -1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8652 2.4449 -2.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4054 0.1007 -3.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 19 2 0 0 0 0 4 20 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 M END > 438 > 334.4498 > C20H30O4 > 6786 > 14 > 1 4 11 34 14 52 42 30 6 44 38 26 46 13 3 25 20 2 40 39 36 24 27 32 33 45 22 18 8 35 47 31 49 5 16 37 43 10 50 48 21 29 19 15 17 12 23 28 41 7 9 51 > 18 1 -0.43 13 0.28 14 0.28 17 0.09 18 0.09 19 0.63 2 -0.43 20 0.63 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.57 4 -0.57 51 0.15 52 0.15 53 0.15 54 0.15 > 14 > 7 1 15 hydrophobe 1 16 hydrophobe 1 3 acceptor 1 4 acceptor 4 5 7 9 11 hydrophobe 4 6 8 10 12 hydrophobe 6 17 18 21 22 23 24 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00001A8200000001 > 383166 > 35523 > 10498660 4 17899701455140302518 10764073 3 17980161311765085874 108634 29 18201427095387666193 12788726 201 18118119401806925165 13617811 41 18115568419563513125 13947920 24 17537734569597642596 14400156 266 18335709309082157966 14537116 161 18271231812598797143 15210252 30 17898853723216981485 17138139 8 18271515412924792789 17357779 13 17911258400505877834 21304303 282 17678465392601550912 21304303 94 18127138459281825925 238 59 18043825177310719241 238918 7 17265513112837487737 24941158 1 15912182395764899899 3052486 1 18335411383309350648 3060560 45 17969233226551543620 338550 245 18261945268000762273 463206 1 18269260280380224009 > 470.43 9.72 4.78 2.24 8.98 1.13 -0.36 -1.2 -7.63 5.63 0.87 -1.58 -0.63 -1.14 > 931414 > 2799 > 2 5 10 $$$$ 6899 Mrv0541 06191410013D 13 13 0 0 0 0 999 V2000 -2.7191 -0.8838 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7193 -0.8835 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -2.1135 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7480 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 -0.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 -0.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2081 1.3442 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 1.3442 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 2.0416 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 1.9024 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1407 1.9025 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 3.1277 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9231 -2.4213 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > 439 > 163.001 > C6H4Cl2O > 6899 > 4 > 1 > 13 1 -0.18 10 0.15 11 0.15 12 0.15 13 0.45 2 -0.18 3 -0.53 4 0.08 5 0.18 6 0.18 7 -0.15 8 -0.15 9 -0.15 > 0 > 2 1 3 donor 6 4 5 6 7 8 9 rings > 9 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00001AF300000001 > 181635 > 10148 > 12423570 1 16043960178191904300 16945 1 18410855455833246467 18185500 45 18266457603174946253 21040471 1 17834114525891912929 23552423 10 18044947770456656014 241688 4 18410573955086966241 2748010 2 18410285917405573317 29004967 10 18263363766586037065 5084963 1 18202002126920567474 > 183.09 3.08 2.1 0.62 0 0.35 0 -1.29 0 0 0 0 0.01 0 > 364508 > 1104 > 2 5 10 $$$$ 6914 Mrv0541 06191410013D 13 13 0 0 0 0 999 V2000 1.2602 -2.7191 0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2608 2.7187 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3866 0.0004 0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 -0.0001 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1242 -0.0001 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4266 -1.2081 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 1.2079 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9683 -1.2079 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9679 1.2081 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6655 0.0002 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5138 -2.1492 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5132 2.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7975 0.9228 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 M END > 440 > 197.446 > C6H3Cl3O > 6914 > 4 > 1 > 13 1 -0.18 10 0.18 11 0.15 12 0.15 13 0.45 2 -0.18 3 -0.18 4 -0.53 5 0.08 6 0.18 7 0.18 8 -0.15 9 -0.15 > 0 > 2 1 4 donor 6 5 6 7 8 9 10 rings > 10 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00001B0200000001 > 189433 > 10148 > 1 1 18338233872686587207 12423570 1 8252654954936196190 13380535 76 17980474895110217940 161256 15 18197219135623765502 16945 1 18410573989678507525 18185500 45 18339923714520869927 193761 8 17762056536690464124 20871998 184 17407948899759545375 21040471 1 17906453581831784549 2334 1 17978228592923015943 23552423 10 17973453104580821278 23559900 14 17838072751353851116 241688 4 17906173953695993985 2748010 2 18048602804551875807 29004967 10 18335425629842458787 5084963 1 18131070493008662577 > 205.54 3.29 2.82 0.62 2.63 0 0 0 0 -2.03 0 0.03 0 0 > 403482 > 1266 > 2 5 10 $$$$ 69149 Mrv0541 06191410013D 28 29 0 0 0 0 999 V2000 0.0250 -2.5333 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9283 1.5333 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9792 1.3276 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2906 -0.5663 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2932 -0.6012 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0311 -1.2933 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2907 0.8284 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8755 -0.2965 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4985 -1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8757 -0.2962 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7068 0.8282 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7297 0.6737 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 1.5257 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1114 0.3503 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7067 -0.5667 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1117 0.3505 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3745 1.4110 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3977 -0.5467 -2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 -2.3504 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3980 -0.5462 2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4862 2.6127 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5826 0.5968 -2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6415 -1.1215 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5830 0.5974 2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8044 1.0281 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9290 2.5445 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4276 1.5629 0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4273 1.5627 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 11 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 12 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 9 15 2 0 0 0 0 9 19 1 0 0 0 0 10 16 2 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 M END > 441 > 212.2472 > C13H12N2O > 69149 > 6 > 1 2 > 28 1 -0.57 10 -0.15 11 0.1 12 0.1 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.9 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.4 26 0.4 27 0.4 28 0.4 3 -0.9 4 0.09 5 0.09 6 0.4 7 -0.15 8 -0.15 9 -0.15 > 2 > 7 1 1 acceptor 1 2 cation 1 2 donor 1 3 cation 1 3 donor 6 4 7 9 11 13 15 rings 6 5 8 10 12 14 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 00010E1D00000001 > 732538 > 3552 > 11046707 91 7853584504026922828 11132069 177 17240768376242180439 11471102 20 18411419488561473118 11543360 7 15625940993055820800 12119455 92 18259979366700748435 12236239 1 17775002362858259029 12251169 10 15213020457500433223 12633257 1 16370731447722278869 13214271 11 18260551143181000847 13581323 91 14851608760799892411 13583140 156 16009571577675336612 14252887 29 11674877767033454544 15219456 202 18041000622196332251 15309172 13 18335421270187142899 15342168 16 18334583481118718213 15653759 3 17022905648518702625 15775835 57 18273213101495325413 1813 80 17482841065150387742 18186145 218 18413393124676009638 18219364 16 18334297590888934873 19049666 15 17315344830743676799 19862831 5 17489585662473386481 200 152 18272365404327660543 20112054 13 18261112980173565476 20361792 2 8286200530829838651 204376 136 18409450301490275587 20645476 183 17632849824781956239 20645477 70 18339360769253182974 20871999 31 16630232702169115965 21499 59 18342175565932431911 2152437 [...truncated...] > 313.44 8.64 1.69 0.98 0.43 0.45 0 -4.7 0 0.93 0 -0.96 -0.01 0 > 682688 > 1713 > 2 5 10 $$$$ 6931 Mrv0541 06191410013D 18 18 0 0 0 0 999 V2000 -0.7903 -2.6952 -0.0008 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9287 -1.2009 1.0834 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9122 -1.1848 -1.0911 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7195 -0.7661 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4469 2.7749 0.0005 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.3741 0.7850 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3616 1.5242 0.0009 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0729 -0.4640 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0723 0.9233 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3470 -1.0319 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1159 -1.3699 0.0003 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0564 1.7428 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4758 -0.2124 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3304 1.1750 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -2.1110 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9854 2.8275 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2021 1.8239 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3816 -0.0535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 M CHG 2 5 -1 7 1 M END > 442 > 207.1068 > C7H4F3NO3 > 6931 > 6 > 1 > 18 1 -0.34 10 -0.15 11 1.16 12 -0.15 13 0.08 14 -0.15 15 0.15 16 0.15 17 0.15 18 0.45 2 -0.34 3 -0.34 4 -0.53 5 -0.52 6 -0.52 7 0.91 8 -0.14 9 0.13 > 2 > 5 1 4 donor 1 5 acceptor 1 5 anion 1 6 acceptor 6 8 9 10 12 13 14 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 00001B1300000001 > 416241 > 25453 > 1 1 17761491387492488228 10967382 1 18194401332097773728 11206711 2 18410294731005239828 12423570 1 12904868499537980394 12524768 44 18126293166604938534 13380535 76 18120935010103280313 16945 1 18266740375490249636 193761 8 18338799038964907012 19973954 147 18337391655501682860 20645476 183 17680740058594058686 20871998 184 18343025479809428926 21040471 1 18266740182158958880 21501502 16 18340205284345758604 2334 1 18122344837534569792 23402539 116 18270948090467590087 23552423 10 18188771794072385332 23559900 14 18127131876057440230 241688 4 15312661083005962728 2748010 2 18195243545030123068 528886 8 18122337974219314792 81228 2 18337946887093080809 > 243.7 3.72 2.51 0.69 2.23 0.46 0 -0.46 0 -1.19 0 -0.22 -0.14 0 > 525726 > 1341 > 2 5 10 $$$$ 69371 Mrv0541 06191410013D 13 13 0 0 0 0 999 V2000 -2.3873 -0.9940 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2652 -1.0846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0452 -1.0180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2099 -0.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1786 1.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 -0.4442 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0929 1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2459 1.0484 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1189 -2.0308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0850 1.6446 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0900 2.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2080 1.5461 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1457 -1.9359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M END > 443 > 111.0987 > C5H5NO2 > 69371 > 4 > 1 > 13 1 -0.53 10 0.15 11 0.15 12 0.15 13 0.45 2 -0.57 3 -0.54 4 0.19 5 -0.15 6 0.62 7 -0.15 8 -0.14 9 0.37 > 0 > 4 1 1 donor 1 2 acceptor 1 3 donor 6 3 4 5 6 7 8 rings > 8 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00010EFB00000001 > 143409 > 20339 > 16714656 1 18050573936879690220 18185500 45 18263926544561340354 21040471 1 17041762560729823653 23552423 10 18188215303734024398 29004967 10 18263083386736218681 > 147.92 2.48 1.65 0.58 0.18 0.44 0 -1.02 0 -0.09 0 0 0.04 0 > 305633 > 843 > 2 5 10 $$$$ 6950 Mrv0541 06191410013D 29 29 0 0 1 0 999 V2000 0.4439 2.5457 -0.2718 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4486 1.4774 0.2080 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.9357 3.0588 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0562 -3.7033 -0.0372 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.1702 -3.1412 0.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2617 1.8510 0.0602 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9620 -2.8398 0.0430 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5160 0.6163 -0.4565 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0554 0.2393 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4170 0.1299 0.6969 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0486 0.0877 -1.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0939 1.2286 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7301 -1.1022 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9698 0.6404 2.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2422 0.8634 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6059 -1.4674 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5921 -0.4847 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6438 1.7030 -0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4435 0.4743 0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4614 -0.9655 0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4293 0.4374 -2.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0702 0.4442 -1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0734 -1.0066 -1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5092 -1.8560 -0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6967 0.3474 2.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8968 1.7326 2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0003 0.2261 2.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6329 -0.7727 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0524 2.6599 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 29 1 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 17 28 1 0 0 0 0 M CHG 4 2 -1 4 -1 6 1 7 1 M END > 444 > 240.2127 > C10H12N2O5 > 6950 > 6 > 1 6 3 5 2 4 > 17 1 -0.53 12 0.08 13 -0.15 15 0.13 16 0.13 17 -0.15 2 -0.52 24 0.15 28 0.15 29 0.45 3 -0.52 4 -0.52 5 -0.52 6 0.91 7 0.91 8 0.14 9 -0.14 > 4 > 10 1 1 donor 1 11 hydrophobe 1 14 hydrophobe 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 6 9 12 13 15 16 17 rings > 17 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 00001B2600000001 > 555954 > 50906 > 10967382 1 18193844730095499015 11680611 10 18188765192691931216 116883 192 18126011708924245855 12553582 1 17905333179668138886 12716301 132 18411706503940669674 13140716 1 18122345945794414083 13538477 17 18187363263905952460 14022347 108 17974870658621625850 14817 1 15798836980235920640 15279308 132 18270402664191791048 15309172 13 18338251357551664433 16752209 62 18336264647240382135 16945 1 18338238266221866030 193761 8 17978517751665265269 19591789 44 18194418705288374711 20388701 513 18125996307144960026 20510252 161 18343587360237112776 20645476 183 18042425593782294316 20645477 70 17756429262582767829 20711985 344 18192445270910772198 21524375 3 18128532674105892277 21650355 55 18049979371904060154 22112679 90 17967526922139153212 23184049 29 18121492724655189032 2334 1 18338241453309321143 23402539 116 18198885063343713375 23419403 2 13394930860723453135 23493267 7 17461189602286957440 23526113 38 17631469886170504190 23557571 272 18199479942548392444 235599 [...truncated...] > 310.54 4.62 3.57 1.14 1.85 1.85 -0.17 -1.09 -0.63 -3.71 -0.05 1.59 -0.1 0.18 > 64903 > 1771 > 2 5 10 $$$$ 6982 Mrv0541 06191410013D 25 25 0 0 0 0 999 V2000 -2.3926 2.3055 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1051 -2.4189 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3210 0.1656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8416 -0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8133 0.9004 1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8134 0.9002 -1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2980 -1.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0009 1.0768 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9270 -0.3793 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0863 -1.4924 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 0.9053 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4043 -0.6059 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8522 -0.7911 -0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4304 1.9250 1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9075 0.9547 1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4951 0.3731 2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4924 0.3751 -2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9077 0.9523 -1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4325 1.9257 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 2.0815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4984 -2.4987 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8609 -0.1681 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8603 -0.1690 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6539 -1.6728 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8251 -2.2784 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > 445 > 184.663 > C10H13ClO > 6982 > 4 > 1 2 > 13 1 -0.18 10 -0.15 11 0.18 12 0.14 2 -0.53 20 0.15 21 0.15 25 0.45 3 0.14 4 -0.14 7 0.08 8 -0.15 9 -0.14 > 1 > 3 1 2 donor 3 3 5 6 hydrophobe 6 4 7 8 9 10 11 rings > 12 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 00001B4600000001 > 321715 > 15223 > 11206711 2 18411981373331681669 12423570 1 9528182387150257158 12897270 3 18411419531257951565 12932764 1 17989205940826152949 13380535 21 18267879280568802481 13380535 76 18337382726253975537 13538477 17 17896597491239431602 14325111 11 18410855443054028000 14614273 12 18334283250162231101 14897335 6 18267012861200967925 16945 1 18410574032633520199 18186145 218 17846786203964992440 193761 8 18194682562356391495 20510252 161 18271527584334881440 20511035 2 18124867958932665823 20645464 45 17917142926877166208 20645476 183 17605280785869678326 21028194 46 18412262826648627416 21040471 1 18410575054761909600 21501502 16 18266178331780228531 2334 1 18338517430843774959 23402539 116 18198606903743943606 23402655 69 18268412578859349117 23419403 2 15527892958334388435 23463225 33 18261106344749825562 23552423 10 18190183386418871767 23559900 14 18201728293951361918 2748010 2 18265899055816217615 5084963 1 18201451297570622572 53812653 166 18272083868641328161 53812653 8 1 [...truncated...] > 242.95 4.64 2.14 0.88 0.05 0.18 0 -1.3 0 0.76 0 -0.76 -0.24 0 > 490532 > 1457 > 2 5 10 $$$$ 7005 Mrv0541 06191410013D 19 20 0 0 0 0 999 V2000 -1.6808 -2.1934 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0129 -0.4711 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3232 0.9098 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3329 -0.8725 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7214 1.8484 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0576 -1.4097 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6690 1.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3580 0.0737 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0529 1.4316 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 -0.9930 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6942 0.3649 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5063 2.9149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8798 -2.4811 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9309 2.3673 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3977 -0.2427 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8514 2.1678 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1881 -1.7287 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7309 0.6887 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9902 -2.7253 0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 2 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M END > 446 > 144.1699 > C10H8O > 7005 > 4 > 1 > 17 1 -0.53 10 -0.15 11 -0.15 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.45 4 0.08 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > 0 > 3 1 1 donor 6 2 3 4 5 8 9 rings 6 2 3 6 7 10 11 rings > 11 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00001B5D00000001 > 340675 > 15249 > 12423570 1 11897880633621643032 12524768 44 18340772541734516615 12897270 3 18411136978239187844 13380535 76 18340481166868790094 16945 1 18410855438764244516 193761 8 15456495607943616768 19973954 147 18410577305356408252 20871998 184 18201441414803609943 21040471 1 18338517413453065088 21501502 16 18411418423013970780 2334 1 18122625217146816482 23552423 10 18260831544025594844 23559900 14 18199475377441164830 241688 4 18266176321514020745 2748010 2 18194963165185585900 369184 2 18410571756079372248 5084963 1 17986664870691246345 528886 8 18411414024978002808 66348 1 18339359772414081564 > 220.51 3.51 2.05 0.61 0.7 0.29 0 -0.04 0 -0.54 0 0.01 -0.02 0 > 486823 > 1193 > 2 5 10 $$$$ 7017 Mrv0541 06191410013D 23 24 0 0 0 0 999 V2000 0.8019 -2.2059 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6557 0.1933 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7905 0.1530 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4064 -0.9838 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3033 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4872 0.1332 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4883 0.1346 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -0.9242 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6969 1.4896 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8815 0.0950 -1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8826 0.0963 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4452 0.3125 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5792 0.0764 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7365 2.3583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9588 0.1470 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9608 0.1494 2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3964 -1.8326 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 2.4524 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4240 0.0795 -2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4260 0.0819 2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5303 0.3591 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6648 0.0465 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 -2.8992 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 7 11 2 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > 447 > 170.2072 > C12H10O > 7017 > 4 > 1 2 3 > 21 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 20 0.15 21 0.15 22 0.15 23 0.45 4 0.08 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > 1 > 3 1 1 donor 6 2 4 5 8 9 12 rings 6 3 6 7 10 11 13 rings > 13 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00001B6900000001 > 410603 > 15223 > 10219947 1 18408041818747603660 10608611 8 17967245399411647229 107287 299 18187654608485355302 11031198 65 18334298677563218172 11471102 20 18409444769577491316 11578080 2 12542367324048046039 12236239 1 17775849012270350353 124424 183 17385994057939850336 12932764 1 17749106694691272475 13538477 17 17417804067587336351 13581323 91 15068621595477443169 14144814 61 17847062181378152817 14251717 144 18411978061510872102 14993402 34 17918274255248248044 15219456 202 17967249793094261605 15279307 12 17918272052062225607 15309172 13 18408888463996466618 15775835 57 17917997195445293448 16945 1 18410856542755351974 17844478 74 17967256386006373549 18175812 5 17676489474999212071 18186145 218 18343586269600145548 19049666 15 17605266273027206069 19422 9 17704075092227146631 200 152 18343575253240893029 20201158 50 18113617854757275371 20279233 1 17748543744906513211 204376 136 18265331892795531272 20645464 45 17530682113222719705 20645477 70 18337663114556910207 20715346 28 [...truncated...] > 261.66 5.8 1.38 1.07 0.72 0.35 0 -0.58 0 -1.2 0 1 -0.05 0 > 571161 > 1425 > 2 5 10 $$$$ 7095 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 -0.7234 0.0003 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7234 -0.0002 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4206 -0.9586 0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4206 0.7348 0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 0.9588 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 -0.7350 -0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8154 -0.9588 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8155 0.7351 0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8159 0.9586 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8159 -0.7348 -0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5132 -0.0002 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5131 0.0001 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8923 -1.7130 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8924 1.3132 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 1.7134 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -1.3134 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3584 -1.7054 1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3585 1.3074 1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3593 1.7049 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3593 -1.3069 -1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5992 -0.0004 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5992 0.0003 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 9 2 0 0 0 0 5 15 1 0 0 0 0 6 10 2 0 0 0 0 6 16 1 0 0 0 0 7 11 2 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 M END > 448 > 154.2078 > C12H10 > 7095 > 4 > 1 2 > 20 10 -0.15 11 -0.15 12 -0.15 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 20 0.15 21 0.15 22 0.15 3 -0.15 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > 1 > 2 6 1 3 5 7 9 11 rings 6 2 4 6 8 10 12 rings > 12 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00001BB700000001 > 38256 > 10149 > 10219947 1 13118001097920812762 10608611 8 18412820287418047288 10857977 72 18261110807168007533 11031198 65 12179852692830844418 11471102 20 12829204481854978166 124424 183 18339070515304822778 12932764 1 16153425056013433573 13296908 3 18413673512725274919 13538477 17 16588027947872840099 13581323 91 17676202481021194027 14144814 61 16081087073604382536 14993402 34 16153427250736635167 15219456 202 18343020003731355648 15279307 12 16153425056029336323 15669948 3 17603589672361182763 15775835 57 16153430532112586245 16945 1 17894911828239509505 17844478 74 18343308067224990585 18175812 5 18413107290006637845 18186145 218 14201400482224288026 190213 19 16081087082189048970 19049666 15 18196936573777391452 19422 9 16081370747609656346 200 152 14201395019162953211 20201158 50 18272090478506130686 20279233 1 18413106160435669438 20645464 45 18411133645492259227 20645477 70 12685355375276618161 20715346 28 18341612645937942283 21639500 275 13623823790001250022 23402539 11 [...truncated...] > 246.95 6.08 1.1 1.1 0 0 0 0 0 0.62 0 -0.62 0 -0.82 > 53667 > 1259 > 2 5 10 $$$$ 7103 Mrv0541 06191410013D 23 24 0 0 0 0 999 V2000 4.4989 -0.0001 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 0.0001 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0981 -0.0003 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 -0.9730 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 0.9732 0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7954 0.7155 -0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7958 -0.7159 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4406 -0.9731 -0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4405 0.9732 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1380 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1903 0.7159 -0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1906 -0.7156 0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8879 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5175 -1.7389 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5175 1.7389 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2672 1.2789 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2679 -1.2793 1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9723 -1.7367 -1.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9783 1.7338 1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7334 1.2733 -1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7340 -1.2728 1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9740 0.0004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8141 -0.7414 -0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 9 2 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 12 2 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 M END > 449 > 170.2072 > C12H10O > 7103 > 4 > 1 2 > 21 1 -0.53 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 20 0.15 21 0.15 22 0.15 23 0.45 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > 1 > 3 1 1 donor 6 2 4 5 8 9 10 rings 6 3 6 7 11 12 13 rings > 13 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00001BBF00000001 > 403188 > 15223 > 10219947 1 17989208144371183564 10465860 250 18187638090326121056 10608611 8 18335414677554963341 11471102 20 18060136540014955716 12236239 1 16200152092854971207 124424 183 18334569127469545682 12500047 106 17821721732682338683 12932764 1 18408878551175134611 13581323 91 17167858673118659539 14144814 61 16487257659858048711 14993402 34 16630522933988193212 15219456 202 18409448085286845517 15279307 12 16128655241057191471 15309172 13 17917996083180600239 15653759 3 18186519920901397256 15775835 57 15770063821493400467 16945 1 17989488524173412230 17844478 74 18410579478652246413 18175812 5 18335420205066668341 18186145 218 18337678516103554151 190213 19 16200433571936751693 19026448 4 18040154020129023364 19026448 5 14764628612340524422 19049666 15 18191866721546123103 19422 9 16056881338093473413 200 152 17561357388173365711 20201158 50 18411983546205201555 20279233 1 18408324380282559359 20645464 45 18334858320745164739 20645477 70 18058445413484805239 21639500 275 [...truncated...] > 261.66 7.02 1.07 1.07 1.12 0 0 0 0 0.29 0 -0.6 0 0.87 > 570284 > 1435 > 2 5 10 $$$$ 7112 Mrv0541 06191410013D 24 25 0 0 0 0 999 V2000 4.8738 0.0006 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8738 0.0006 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7232 -0.0004 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7232 -0.0005 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 1.1665 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4204 1.1665 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4209 -1.1670 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4209 -1.1670 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8153 1.1669 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8153 1.1668 -0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8158 -1.1667 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8158 -1.1667 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5130 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5129 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9208 2.0899 0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 2.0899 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9218 -2.0907 -0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9218 -2.0907 0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3472 2.0805 0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3472 2.0804 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 -2.0765 -0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3544 -2.0764 0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1888 0.8895 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1888 0.8895 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 23 1 0 0 0 0 2 14 1 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 11 2 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 M END > 450 > 186.2066 > C12H10O2 > 7112 > 4 > 1 2 > 22 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 0.08 14 0.08 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.45 24 0.45 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > 1 > 4 1 1 donor 1 2 donor 6 3 5 7 9 11 13 rings 6 4 6 8 10 12 14 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00001BC800000001 > 441835 > 20297 > 10608611 8 18410569591400368545 11132069 177 18336539516573001489 11471102 20 18343300370812206236 11615757 297 17632861944509648208 12032990 46 18410579487004563809 12251169 10 18410855473013063734 13380535 76 18410856559640263783 13581323 91 17967530168511767781 14144814 61 18410855425768423619 14325111 11 18410573976582758477 15219456 202 18412262830727303821 15309172 13 17632863035584575599 15442244 35 18124315999974537370 16945 1 18410855460128161798 17802600 8 18410570686616866624 18175812 5 18410856606884430047 18186145 218 18339082571040736685 18522853 276 18343864411497676736 200 152 17775281668881792447 20201158 50 18413109450396487922 20279233 1 18410860961981527810 20510252 161 18340487755844721905 20528008 55 18411134753614939951 20645477 70 18201439117101868118 21267235 1 18410865355733032643 23402539 116 18410283718893618151 23402655 69 18271519806544506757 23557571 272 17968376753953186876 23559900 14 18338233748612940622 474 4 15865213462371126676 510 [...truncated...] > 276.37 8.01 1.41 0.66 0 0 0 0 0 0 0 0 0 0.46 > 60493 > 1512 > 2 5 10 $$$$ 71245 Mrv0541 06191410013D 56 58 0 0 0 0 999 V2000 0.9176 -2.3385 -0.1734 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9915 1.5031 -0.5372 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7706 2.3322 -0.4487 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2040 -3.2627 0.6238 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0080 -3.4225 -0.3298 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9647 -1.9614 0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6850 -3.3391 2.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1541 -4.4653 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4666 -1.7960 -0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1039 -1.0320 1.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0258 -2.4594 -1.0535 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1561 -0.6179 -1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7936 0.1460 1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3197 0.3530 -0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9468 -1.2935 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4212 -0.0105 -0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3176 -1.5072 -0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2777 1.0732 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1742 -0.4236 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9340 1.9785 -1.8812 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6541 0.8666 -0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0571 3.4873 -1.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6580 2.5163 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6243 1.9246 1.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6087 3.2862 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5031 2.1093 2.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5124 3.4710 0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5651 2.8824 1.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 -4.3601 -0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3119 -3.4768 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 -3.3133 2.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 -4.2801 2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0176 -2.5314 2.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0497 -4.3714 1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6600 -5.4070 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4876 -4.5650 -0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3583 -2.5399 -1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7186 -1.1399 2.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -2.4619 -2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5448 -3.4037 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5735 -0.5082 -2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9264 0.8952 1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 0.1411 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7356 -2.5068 -0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2460 -0.5842 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7595 1.5409 -2.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9798 1.7285 -2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3262 1.7068 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0310 3.8853 -2.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9939 3.7960 -1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2443 3.9402 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4523 1.3374 1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 3.7444 -1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4634 1.6547 3.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3432 4.0747 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 3.0285 2.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 18 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 12 1 0 0 0 0 9 37 1 0 0 0 0 10 13 2 0 0 0 0 10 38 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 2 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 44 1 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > 451 > 376.488 > C25H28O3 > 71245 > 1 > 1 80 132 72 134 169 170 36 173 140 16 74 39 138 101 65 128 122 75 136 113 86 129 160 99 95 115 55 45 168 164 89 40 120 48 114 159 14 73 124 49 97 126 171 156 76 62 146 82 3 119 21 108 2 58 50 68 127 161 42 23 85 84 38 26 37 150 12 133 162 130 109 174 107 35 33 145 131 52 56 41 172 28 104 167 154 44 111 43 165 19 94 71 60 57 175 152 163 9 166 102 141 151 8 121 20 46 137 59 135 87 139 118 83 92 79 17 147 64 27 66 51 22 31 100 90 125 103 98 7 148 63 53 4 157 81 88 54 13 10 24 144 11 142 18 30 153 93 149 143 15 77 96 25 70 123 155 105 61 91 78 6 29 34 158 110 69 67 5 47 116 112 106 32 117 > 38 1 -0.56 10 -0.15 11 0.42 12 -0.15 13 -0.15 14 0.08 15 -0.14 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.28 21 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.17 37 0.15 38 0.15 4 0.14 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 48 0.15 5 0.28 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.14 9 -0.15 > 9 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 4 7 8 hydrophobe 6 15 16 17 18 19 21 rings 6 23 24 25 26 27 28 rings 6 6 9 10 12 13 14 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001164D00000001 > 1013821 > 35522 > 10675989 125 18049715222404389492 107951 10 17386010520765969033 12156800 1 17838018574049732314 12403259 226 17980485886047969246 12539773 59 17202223823340657867 12553582 1 18200615656091392664 12769317 202 18192138301176835503 12788726 201 18199472065351154650 13122387 1 18270693076784480690 13402501 40 18339646740722626663 1361 2 16252222017073173491 14251757 17 18335980857439926861 14931854 50 18197211438937058789 15210252 30 16100197355196617021 15322687 12 18264198128582127789 17093844 170 18340197506318403568 17138139 8 17842535384564391068 19930381 70 17262443306142206091 20764821 26 17981613976255763874 20775438 99 17194846362396604967 23536364 44 17765470847256010668 23559900 14 17979631561202044919 238 59 17626373881071240430 3027735 51 18125726673166490969 3298306 158 18263073332624142533 35225 105 17101669275828170423 3524813 1 18333735719019998703 354706 35 18194945547198603340 508706 21 18337382867666377079 513532 50 17412982631996498701 7226269 152 18410853236142555442 > 558.62 8.06 5.96 1.87 4.45 1.44 -0.66 -1.85 4.66 -3.36 -1.07 -1.12 -0.94 2.47 > 1191853 > 3113 > 2 5 10 $$$$ 7153 Mrv0541 06191410013D 25 25 0 0 1 0 999 V2000 4.5627 1.1014 -0.4389 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9807 -0.5909 0.5118 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8905 1.0840 -0.7857 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0012 0.9946 1.3006 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9354 -0.2527 -0.4921 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3095 -0.2123 0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3301 -1.1607 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6045 1.1423 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5591 -1.5411 -0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6452 -0.7545 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0329 -2.6149 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9196 1.5483 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 0.5999 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9776 0.6567 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4713 0.2825 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0471 -2.0872 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7924 -2.2045 -1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3074 -1.3500 -1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1768 1.8948 0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4420 -1.4928 -0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9476 -3.2071 0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4277 -2.7873 1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4936 -2.9910 -0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1349 2.6073 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5576 1.6795 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 14 1 0 0 0 0 3 25 1 0 0 0 0 4 14 2 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 19 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 M END > 452 > 214.646 > C10H11ClO3 > 7153 > 6 > 1 6 16 25 5 14 26 24 18 22 15 20 3 13 17 10 2 11 9 19 12 8 4 7 21 23 > 17 1 -0.18 10 -0.15 11 0.14 12 -0.15 13 0.18 14 0.66 19 0.15 2 -0.36 20 0.15 24 0.15 25 0.5 3 -0.65 4 -0.57 5 0.34 6 0.08 7 -0.14 8 -0.15 > 3 > 5 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 14 anion 6 6 7 8 10 12 13 rings > 14 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00001BF100000001 > 357668 > 25437 > 10980938 120 18337107865184015899 11031198 65 18260839171681855695 11401426 45 18342735239437567080 11471102 20 18335698304304670244 11543360 7 16128371631761561984 12491281 212 18342746212387847257 13214271 11 17821450175064611365 13380535 21 18410300198446125971 13380535 76 18334013904025432250 14144814 61 18343019948123614729 14325111 11 18410292557677895572 14897335 6 18411694379089626831 15279307 12 18343300357917209727 15442244 35 17979917116223399233 15775835 57 18410575093295309229 16945 1 18338514127723787050 17844478 74 17676497103220118133 18186145 218 18412832403947797420 19026448 4 14851877067728626968 20645476 183 18272925025554872815 20645477 70 18264201426805768135 21499 59 18335421291951908958 21501502 16 18335974324636277435 21524375 3 18262517117026505778 231179 274 17895187788241088892 23402539 116 18341890823229303812 23402655 69 18411974737654695061 23559900 14 18271815674827161644 23598291 2 18200024041262649783 25 1 18334576832588153002 2748010 [...truncated...] > 272.38 6.79 2.02 0.87 0.26 1.09 -0.02 -3.03 1.25 0.27 -0.09 -0.54 -0.01 -0.62 > 552773 > 1608 > 2 5 10 $$$$ 7158 Mrv0541 06191410013D 22 22 0 0 1 0 999 V2000 0.5439 -3.1285 0.3170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3576 2.8280 -0.1379 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5031 0.4167 -0.3750 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2066 -0.6921 0.4962 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9152 1.3221 -0.7527 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0570 1.0667 1.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1126 -0.2209 -0.4988 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1184 -0.4424 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8629 -1.4184 -1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0430 -1.4818 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5437 0.8821 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0592 0.7700 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8933 1.1672 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3927 -1.1966 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8178 0.1278 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5888 0.2918 -1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4144 -1.9371 -0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1657 -2.1446 -1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5787 -1.1233 -1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1752 1.6932 0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -2.0088 -0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5198 1.9695 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 13 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 12 1 0 0 0 0 5 22 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 M END > 453 > 269.509 > C9H7Cl3O3 > 7158 > 6 > 1 5 19 22 25 17 4 20 29 27 3 2 14 23 26 10 16 13 9 28 12 15 18 11 6 8 7 21 24 > 17 1 -0.18 10 0.18 11 -0.15 12 0.66 13 0.18 14 -0.15 15 0.18 2 -0.18 20 0.15 21 0.15 22 0.5 3 -0.18 4 -0.36 5 -0.65 6 -0.57 7 0.34 8 0.08 > 3 > 5 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 5 6 12 anion 6 8 10 11 13 14 15 rings > 15 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00001BF600000001 > 364431 > 25437 > 10608611 8 18335419118492949629 10967382 1 18337954472247762514 10980938 120 18337390414008182051 11401426 45 18343016692897054864 11471102 20 18336543811460994300 12654215 9 18116428150796205292 13583140 156 16662032841523358704 14911166 2 18410863196160762774 15279307 12 18272368651033071839 15279308 100 18264776635128420276 15775835 57 18410293596954447455 16945 1 18338232652704891338 18186145 218 18341898514914363420 20510252 161 17978793741820890195 20645476 183 18201148885071579559 20645477 70 18191299386494824951 21524375 3 18261109733437031866 231179 274 18113613452384226476 2334 1 18267022945346127737 23402539 116 18343015584974931798 23402655 69 18340198597123883541 23558518 356 17827920947165554962 23559900 14 18342468084456906044 23598291 2 18057318397092109167 25 1 18334576811044835702 2748010 2 17834687363318777694 3060560 45 18411696561054547334 350125 39 18192161600941808347 474 4 18409167718549087793 528886 8 18410008832138406482 58051976 378 18341325 [...truncated...] > 296.69 6.67 2.72 0.86 0.93 0.77 0.02 -2.88 -1.17 -0.75 0.14 0.57 -0.02 -0.45 > 588709 > 1795 > 2 5 10 $$$$ 7175 Mrv0541 06191410013D 25 25 0 0 0 0 999 V2000 -1.7020 -0.1684 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1051 2.0451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5323 -0.9160 -0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9401 -1.0423 0.0051 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0821 0.2137 0.0033 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5940 0.3953 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4222 -0.7138 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 0.8543 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 1.3210 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8741 -0.9712 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9610 0.8803 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1975 -1.4118 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2410 -0.4861 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6876 -1.6612 -0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7009 -1.6495 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2904 0.8118 -0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2899 0.8140 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6884 -0.1405 -0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0147 -1.6340 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7024 -0.1274 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 2.3902 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 -1.7240 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7649 1.6115 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4099 -2.4775 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1219 -0.1425 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 8 2 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 M END > 454 > 180.2005 > C10H12O3 > 7175 > 6 > 1 20 24 23 10 22 21 12 15 9 17 4 16 14 19 7 13 3 2 6 11 18 8 5 > 16 1 -0.43 10 -0.15 11 -0.15 12 -0.15 13 0.08 2 -0.57 21 0.15 22 0.15 23 0.15 24 0.15 25 0.45 3 -0.53 5 0.28 6 0.09 8 0.63 9 -0.15 > 4 > 4 1 2 acceptor 1 3 donor 1 7 hydrophobe 6 6 9 10 11 12 13 rings > 13 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00001C0700000001 > 270604 > 20297 > 11471102 20 18409165545163539765 11806522 49 18408604747278864550 12032990 46 18410576179900870933 13690532 89 18408040697771773362 14115302 16 17749400294471689287 14251717 144 18411138060639758443 14252887 29 17917721187956662926 15477762 27 18409731746802875526 15757776 16 18186798058878539930 18186145 218 17313379050367093285 200 152 18343017787818290313 20201158 50 18333171673918521075 20645477 70 18410854365439470463 20871998 22 18201166442312303487 21267235 1 18411145731456734311 21501925 9 18411414012072053888 221490 88 18118129297195654851 22485316 2 18412260670965473871 23402539 116 18260543394506149973 23402655 69 18410008836581001909 23557571 272 17313097523882300901 25610 137 18410575101954068741 2871803 45 18261107457046251723 4047638 21 9511464428724096236 42 15 18413673517605655227 5104073 3 18412824659705025689 581208 293 18410008879166716800 76465 3 17969212353068449258 83771 10 18410855469203471053 8809292 202 18187369869270651163 > 249.93 8.88 1.57 0.59 8.5 0.34 0 -3.57 0.02 -0.42 0 0.01 -0.01 0 > 51088 > 1453 > 2 5 10 $$$$ 7180 Mrv0541 06191410013D 29 30 0 0 0 0 999 V2000 0.4469 0.6660 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3207 -1.8160 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7523 2.6200 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7913 0.4402 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6624 1.4232 0.0001 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9148 0.5566 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3137 -0.0140 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3133 -0.0142 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7213 1.3876 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1777 1.1490 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7965 -0.8332 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3658 -0.9298 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3654 -0.9302 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3222 0.3517 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9411 -1.6306 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8916 -1.3880 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2039 -1.0382 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 2.0630 0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7051 2.0630 -0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9107 0.3342 2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9101 0.3339 -2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2932 2.2297 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8321 -1.3334 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7753 -1.2867 2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7744 -1.2874 -2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3003 0.8254 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8429 -2.7128 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7105 -2.1014 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1052 -1.2409 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 17 1 0 0 0 0 2 29 1 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 20 1 0 0 0 0 8 13 2 0 0 0 0 8 21 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 15 2 0 0 0 0 11 23 1 0 0 0 0 12 16 2 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 13 25 1 0 0 0 0 14 17 2 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 M END > 455 > 228.2433 > C14H12O3 > 7180 > 6 > 1 14 23 21 15 22 10 2 19 5 11 4 13 20 18 3 16 17 6 12 9 8 7 > 27 1 -0.43 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.57 4 -0.14 5 0.42 6 0.09 7 -0.15 8 -0.15 9 0.63 > 4 > 4 1 2 donor 1 3 acceptor 6 4 7 8 12 13 16 rings 6 6 10 11 14 15 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00001C0C00000001 > 457704 > 20297 > 10378564 45 12035993665452724986 11046707 91 18408886222055271041 11128504 68 17095249124507377750 11458722 379 18333733502790649507 11543360 7 15502378966920850073 12032990 46 18412547634673161365 12236239 1 17822011974256811150 12363563 72 18412550915827617996 12403814 3 13254794612371344963 12596602 18 14189568650314245015 13167823 11 18260830397174439674 13675066 3 17632573838119483864 13862211 1 18411978105315392671 1420 369 18412545422411608547 14252887 29 17060341786757690558 14386348 63 18060421287878104430 14528608 73 11097851921725033619 14576447 43 18040436569164264122 15196674 1 18410575097574380549 15342168 16 10735881685590807273 15342816 4 18260551117363828476 15352361 1 18411419513988619382 15880784 105 16486965206839662182 15885798 251 18411982476900860593 16752209 62 18114734945617693689 17804303 29 18413108372744831513 17834072 32 9295280651589337502 1798214 20 17967530177333895442 1813 80 18041000652166288212 18186145 218 13190339054275476660 18915 [...truncated...] > 332.24 11.61 1.93 0.96 0.12 0.39 0 -6.56 0 -1.26 0 1.39 -0.15 0 > 713234 > 1833 > 2 5 10 $$$$ 7184 Mrv0541 06191410013D 28 28 0 0 0 0 999 V2000 1.2263 0.1186 -0.0194 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4404 2.2559 -0.3568 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8411 -1.2431 0.1669 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5078 -0.5976 0.1035 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9708 -0.1661 0.0596 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5672 0.5840 -0.0855 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9059 -1.3421 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 0.4513 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2565 1.0629 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1371 1.2097 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 -0.8559 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4057 0.6359 0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5316 -1.4296 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6030 -0.6838 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3093 -1.3493 -0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2850 -1.0874 1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1579 0.5961 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1960 0.2881 -0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7342 1.3266 0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7441 1.0518 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7288 -1.7969 1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7663 -2.1112 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9483 -1.0105 0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9955 2.2369 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4485 -1.4532 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2365 1.2217 0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6730 -2.4575 -0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7946 -2.1594 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 9 2 0 0 0 0 3 14 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 13 2 0 0 0 0 11 25 1 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 M END > 456 > 194.2271 > C11H14O3 > 7184 > 6 > 1 44 15 20 41 3 43 64 40 47 74 50 4 6 22 69 55 77 16 75 28 26 73 53 11 32 49 58 67 63 62 24 65 27 19 38 12 48 76 25 57 10 31 17 42 34 68 51 9 23 8 14 21 33 18 30 5 66 70 2 56 45 39 37 46 35 60 36 52 59 54 29 71 72 61 13 7 > 16 1 -0.43 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.08 2 -0.57 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 3 -0.53 6 0.28 8 0.09 9 0.63 > 5 > 4 1 2 acceptor 1 3 donor 1 7 hydrophobe 6 8 10 11 12 13 14 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00001C1000000001 > 268162 > 20297 > 100836 57 10159698014692119138 10465860 250 17561082501386551480 10968037 39 18334860532716625766 11046707 91 18409446968869733128 12032990 46 18409167722807014732 12251169 10 18060418027818494140 13167823 11 18408602527187214402 13288520 33 18409730651148371639 13551218 46 18270963440792261598 13690532 89 18409730694483049495 13862211 1 18342737464162399199 14252887 29 17989215824084205230 17804303 29 18273497883401759577 17834072 33 18410577323021717172 1813 80 17968106291699631366 18186145 218 14923950067535008876 200 152 17530965761531918920 20281475 54 18337672035103360796 20767249 213 10735876175026745610 20828058 44 18273214175553485034 21267235 1 18410019844213228018 22485316 2 18408601440280660184 2297311 6 18130235869953600908 23402539 116 17846774109970031213 23463225 33 18411140233692529510 23559900 14 18270389602695558633 351380 180 10665231458300457486 351380 3 18259982652836299658 42 15 18342740719346176002 4214541 1 18340769252190604880 5104073 3 18271 [...truncated...] > 270.51 10.85 1.64 0.68 12.98 0.32 0 -5.61 1.62 -0.51 -0.11 -0.08 0 -0.42 > 550017 > 1581 > 2 5 10 $$$$ 7204 Mrv0541 06191410013D 22 22 0 0 0 0 999 V2000 4.6166 -0.3518 0.5282 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 -0.0158 -0.7041 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1901 -0.9447 0.8935 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6525 0.9030 -0.3249 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9147 1.0613 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2136 -0.0798 -0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2763 0.9779 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8740 -1.3044 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2235 2.3802 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 -0.2468 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2356 -1.3879 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9907 -0.8223 0.0822 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3419 -0.1690 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 1.8664 0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3434 -2.2002 -0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9074 3.1770 0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2001 2.6693 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5801 2.3272 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7376 -2.3485 -0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1031 -1.7970 -0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6019 -0.9401 1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0812 -0.5415 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 22 1 0 0 0 0 4 13 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > 457 > 200.619 > C9H9ClO3 > 7204 > 6 > 1 21 5 2 23 22 20 17 13 15 18 6 16 11 9 14 8 7 10 3 12 4 19 > 17 1 -0.18 10 0.18 11 -0.15 12 0.34 13 0.66 14 0.15 15 0.15 19 0.15 2 -0.36 22 0.5 3 -0.65 4 -0.57 5 -0.14 6 0.08 7 -0.15 8 -0.15 9 0.14 > 3 > 5 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 13 anion 6 5 6 7 8 10 11 rings > 13 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00001C2400000001 > 326551 > 25434 > 10130415 120 18335135401711907776 10219947 1 18344145895064126982 10465860 250 18187640293375156072 10980938 120 18342457079505527190 11132069 177 18202555185986403014 11471102 20 18412537713145571092 11471102 22 18411709797890448363 12032990 46 18410859832742661262 12251169 10 18341333378885943975 124424 183 18260822692282640117 13922767 16 18272928332088788145 14144814 61 18342179959947414507 14252887 29 18272658922065848798 15279308 132 17894632573508099587 15375462 189 18186792587238138498 15501101 241 18334295409050933917 16945 1 18270946995609657974 200 152 18059845195688708991 20201158 50 18408040693297471019 20279233 1 18333732403658660855 20645477 70 18200304399595485983 20871998 22 18271252608039016518 21256008 23 18413389843188951108 21501502 16 18121501524901007183 23380061 451 17676478415743469562 23402539 116 18342446037086736398 265663 24 13039185892607537948 2748010 2 17984130458293621486 4990 188 11746935356844837722 53655031 270 18343863295096070176 [...truncated...] > 251.8 7.23 1.7 0.75 2.61 0.82 -0.03 -1.62 -1.9 -0.21 0.03 0.1 -0.08 0.37 > 510717 > 148 > 2 5 10 $$$$ 7206 Mrv0541 06191410013D 31 31 0 0 0 0 999 V2000 -2.1474 -2.5098 0.7421 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.0904 1.1543 0.9520 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 0.3252 -0.1563 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7704 -0.4466 -0.9548 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6107 -1.6671 -0.7321 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9394 0.6878 0.3375 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3217 0.0508 0.4483 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8804 -0.3323 -0.0559 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3833 1.0808 0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3138 0.3746 -0.5693 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5619 -0.4658 -0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0169 -0.0925 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7575 -0.9591 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5193 1.1547 -0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0201 -0.5729 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7817 1.5408 -0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5322 0.6771 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6591 1.1564 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9531 1.4981 -0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5885 -0.4288 -0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3104 -0.7320 1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1339 -0.7827 -1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8200 -1.1216 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4432 1.8597 0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1634 1.5593 1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3649 0.6028 0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4563 1.1589 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1477 0.8122 0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9497 1.8338 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6065 -1.2456 1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1690 2.5170 -0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 17 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 29 1 0 0 0 0 15 17 2 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 M END > 458 > 277.144 > C12H14Cl2O3 > 7206 > 8 > 1 75 122 202 20 149 43 50 172 157 104 186 114 273 191 280 106 173 40 69 253 15 139 281 31 206 197 81 59 66 171 260 310 125 249 179 121 49 185 87 290 32 259 254 265 159 151 136 57 287 91 230 218 316 115 211 300 56 138 62 308 68 299 304 195 261 255 79 291 140 135 70 105 116 26 111 4 38 184 288 99 19 73 187 35 95 233 133 165 234 119 168 317 270 190 110 209 61 306 319 30 134 5 237 267 226 331 102 220 27 22 252 3 34 282 21 11 71 212 312 275 276 285 55 2 144 244 63 320 227 333 222 45 9 213 100 256 97 150 246 257 235 323 223 216 113 208 200 245 13 198 243 33 41 107 221 326 229 332 64 182 283 177 65 47 322 321 279 39 164 6 314 189 86 46 205 269 137 77 25 124 37 217 169 303 51 296 18 251 98 277 207 298 88 199 274 160 83 76 247 146 80 174 176 301 311 82 12 147 239 14 152 93 112 84 241 128 203 58 305 262 204 294 215 329 278 180 183 178 23 307 36 219 170 302 101 196 330 52 85 44 117 17 72 67 325 297 92 156 268 263 264 313 48 167 89 103 293 163 295 143 309 289 74 284 118 193 328 1 [...truncated...] > 17 1 -0.18 10 0.34 11 0.66 12 0.08 13 0.18 14 -0.15 15 -0.15 16 -0.15 17 0.18 2 -0.18 29 0.15 3 -0.43 30 0.15 31 0.15 4 -0.36 5 -0.57 8 0.28 > 7 > 4 1 4 acceptor 1 5 acceptor 1 9 hydrophobe 6 12 13 14 15 16 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00001C2600000001 > 315202 > 20305 > 10 15 18259988188827468088 106641 1 18341618135802939265 11315181 36 17822290227274820388 12251169 10 18186243935225122535 12616971 3 16805325530788163758 13214271 11 18411978078685388926 13288520 33 10665228150932708667 13668630 136 12757145767210602528 13862211 1 11963386337276497504 1420 363 13695868117407244824 14251718 22 9655576318808374760 14251764 18 18408886256282945744 14341114 176 18334013861629400124 14350574 20 11314313853536925046 14844126 61 18042690683544044171 14849402 71 17386857282786668548 15048467 5 17775284958821687424 15348495 7 18338229483921165960 15501527 16 18412825776486140516 15716309 27 16515400773011187352 17834072 8 11239997858769068208 1813 80 15430322378275093606 18335252 98 15769776884083005621 19784866 170 18411698768788803206 19784866 240 12612760098841413325 20281389 69 18342453725737819512 20300324 65 11095889267330611723 20612939 158 15338850724789568964 20645477 56 18335137575049768637 20871999 31 11600008722090415827 21307412 [...truncated...] > 335.98 16.41 1.71 0.98 25.69 0.88 -0.03 -7.28 -6.87 -1.65 -0.19 -0.3 -0.04 0.69 > 659672 > 2028 > 2 5 10 $$$$ 7207 Mrv0541 06191410013D 28 28 0 0 0 0 999 V2000 5.2628 -0.3400 0.9900 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2212 0.5443 -0.9173 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5076 -1.5591 1.0022 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1099 0.3537 -0.0637 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4424 1.2510 -0.2980 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9543 1.5759 -0.2724 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7581 -0.0736 0.3989 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0575 0.3240 -0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6194 -0.9461 -0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7826 1.3907 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 -1.1520 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8492 -2.0976 -1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0853 1.1847 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2406 -0.3691 0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6551 -0.0866 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7791 1.1879 -1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0017 2.0686 0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6635 1.6919 0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7821 2.5215 -0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4163 -0.0367 1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2546 -0.9000 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3914 2.4024 0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 -2.1427 -0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0124 -2.3201 -0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4977 -1.8691 -2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4589 -3.0052 -1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6477 2.0253 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4684 -1.7569 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 14 1 0 0 0 0 3 28 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 22 1 0 0 0 0 11 15 2 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 M END > 459 > 228.672 > C11H13ClO3 > 7207 > 6 > 2 136 14 120 88 124 121 82 138 131 96 85 60 53 139 17 117 44 130 6 8 105 95 23 132 116 50 93 9 101 22 129 126 62 90 123 140 99 1 137 74 21 49 127 102 29 69 68 59 100 51 141 40 57 10 134 78 91 107 125 98 84 135 19 72 112 46 119 42 52 97 26 25 61 28 27 39 56 142 77 75 81 30 114 113 83 45 128 65 4 64 5 94 108 104 33 36 122 31 47 110 103 58 13 109 79 80 106 12 7 71 24 92 16 70 55 48 37 73 133 66 38 76 41 111 35 115 15 87 3 118 11 20 89 18 54 86 67 32 63 34 43 > 18 1 -0.18 10 -0.15 11 -0.15 12 0.14 13 -0.15 14 0.66 15 0.18 2 -0.36 22 0.15 23 0.15 27 0.15 28 0.5 3 -0.65 4 -0.57 6 0.28 7 0.06 8 0.08 9 -0.14 > 5 > 5 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 14 anion 6 8 9 10 11 13 15 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00001C2700000002 > 342288 > 2543 > 11132069 177 18131067155835073335 12251169 10 18341890801115936286 12670543 26 9078841822606640896 14115302 16 15647345159985605617 14178342 30 18266747869876313617 14252887 29 17846222116172019044 14911166 2 8070024489020304892 14993402 34 13045945685810842840 15048467 5 12031781483698828106 15375358 24 18409167693269628055 17834072 14 18334577953912149473 17834072 8 8358257072964444688 200 152 18060127727032396885 20261772 1 18272088343902337390 20279233 1 18408608041798329573 20645477 56 10663811992793828701 20645477 70 18129940079608124591 21119208 17 12973606633738586065 212847 35 11095894734908011797 21501925 9 18335140881900442293 21637258 2 16298652907803647010 22224240 67 18060128864618442442 22854114 59 18131069329003933969 231179 274 11095885951531170820 23402539 116 18187357740493555239 23557571 272 17894906274689125549 23559900 14 18263078825375526684 25 1 9727637193537087893 26918003 58 18409445882390804353 2748010 2 17767106628658172036 3009799 131 7997 [...truncated...] > 292.95 10.03 1.75 0.95 6.05 0.35 0.02 1.56 4.16 -0.03 -0.28 -0.11 0.23 0.78 > 58788 > 1736 > 2 5 10 $$$$ 72281 Mrv0541 06191410013D 36 38 0 0 1 0 999 V2000 0.5141 -0.7165 -0.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4363 2.9075 -0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7353 1.6876 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7287 -0.1582 0.1622 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1906 -0.0387 -2.1499 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6374 -3.0583 -0.0463 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1075 0.4523 0.5151 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3568 1.7161 -0.2063 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6096 0.2884 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5963 0.5529 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8543 1.8292 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8834 -0.6497 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2208 0.1990 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3808 0.2282 1.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9933 0.5452 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 -1.8637 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6046 0.0489 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6753 -0.6721 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9664 -1.8737 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7646 0.0782 1.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3765 -0.0115 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2364 -1.4911 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1764 0.5071 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 2.6029 0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1261 1.7019 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6235 0.2332 -1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9189 0.2969 2.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0227 -2.8023 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7628 -0.6887 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3599 0.0325 2.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6809 1.4608 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5032 0.0217 -2.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5934 -2.8800 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8534 -2.0426 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3264 -1.4419 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9694 -2.0104 1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 11 2 0 0 0 0 3 15 1 0 0 0 0 3 31 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 17 1 0 0 0 0 5 32 1 0 0 0 0 6 19 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 14 20 2 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 17 21 2 0 0 0 0 18 19 2 0 0 0 0 18 29 1 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > 460 > 302.2788 > C16H14O6 > 72281 > 6 > 1 7 12 9 5 4 15 8 6 2 13 3 10 14 11 > 30 1 -0.36 10 0.09 11 0.42 12 0.08 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.57 20 -0.15 21 0.08 22 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.45 32 0.45 33 0.45 4 -0.36 5 -0.53 6 -0.53 7 0.42 8 0.06 9 -0.14 > 26 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 6 1 7 8 10 11 12 rings 6 10 12 15 16 18 19 rings 6 9 13 14 17 20 21 rings > 22 > 1 > 0 > 0 > 0 > 0 > 1 > 63 > 00011A5900000001 > 736392 > 45702 > 10366900 7 17385446505481024283 10411042 1 18194121816423105338 11471102 20 18409169926478730480 11796584 16 16443342027874578162 12107183 9 17910968937132824129 12236239 1 17846221063984302073 12616971 3 17917710214889961797 12788726 201 17203341000464289091 13009979 54 17702673133724608786 13134695 92 18410293601487324228 13140716 1 18123469642847536848 13167823 11 18131071515358682387 13533116 47 18272370888399394179 13544653 18 18335989662196281748 13782708 43 17749390369229705499 13862211 1 18337392635181923138 13955234 65 18341610485865240312 14386348 63 17749112201113574505 15196674 1 18338237067952727936 15788980 27 18201716224112116893 15848702 151 18411421683047116253 15961568 22 16082220773320022900 17349148 13 17989488511072518439 17357779 13 18114455678328331812 17844677 252 18410017602572595909 1813 80 18200044927904478988 18186145 218 17530966852137296001 18222031 100 18341897338383513714 200 152 18343864416156517425 20028762 73 18272932678849938878 206 [...truncated...] > 417.53 12.63 2.19 1.09 9.05 0.19 -0.11 5.12 -0.45 -3.78 -0.08 1.64 -0.05 -0.03 > 920917 > 2244 > 2 5 10 $$$$ 7237 Mrv0541 06191410013D 18 18 0 0 0 0 999 V2000 0.5857 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5859 -0.6974 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6224 1.3948 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6220 -1.3949 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8664 1.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -1.4656 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8303 0.6973 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8301 -0.6976 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6407 2.4815 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6402 -2.4816 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 1.2356 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4555 1.2339 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6907 2.5473 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4564 -1.2331 0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6911 -2.5470 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4541 -1.2356 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7711 1.2400 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7707 -1.2405 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 M END > 461 > 106.165 > C8H10 > 7237 > 4 > 1 > 12 1 -0.14 10 0.15 17 0.15 18 0.15 2 -0.14 3 -0.15 4 -0.15 5 0.14 6 0.14 7 -0.15 8 -0.15 9 0.15 > 0 > 1 6 1 2 3 4 7 8 rings > 8 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00001C4500000001 > 197531 > 5074 > 16714656 1 17907019469611382174 16945 1 18410856559703086598 18185500 45 18196086879038561815 21040471 1 18338799034369006021 23552423 10 18334016111701750350 241688 4 18336546001926041889 2748010 2 18409729560432315909 29004967 10 18116721905058009121 5084963 1 18129372714032729019 > 164.64 2.51 1.88 0.62 0.08 0 0 0 0 0.55 0 0 0 0 > 337207 > 924 > 2 5 10 $$$$ 7239 Mrv0541 06191410013D 12 12 0 0 0 0 999 V2000 2.0030 1.6182 -0.0009 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 -1.6175 0.0017 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 0.6976 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5404 -0.6972 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6682 1.3947 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -1.3950 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8760 0.6970 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8756 -0.6978 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6871 2.4817 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6859 -2.4820 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8169 1.2396 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8161 -1.2409 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M END > 462 > 147.002 > C6H4Cl2 > 7239 > 4 > 1 > 12 1 -0.18 10 0.15 11 0.15 12 0.15 2 -0.18 3 0.18 4 0.18 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.15 > 0 > 1 6 3 4 5 6 7 8 rings > 8 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00001C4700000001 > 163943 > 5074 > 16714656 1 17906736899386381998 16945 1 18410855460196733574 18185500 45 18124029289290326423 21040471 1 18338797934873241477 23552423 10 18334579061649890414 2748010 2 18409448085476710757 29004967 10 18116721909352989401 5084963 1 18129653089482000651 > 168.38 2.74 2.04 0.63 0.27 0 0 0 0 0.88 0 0.02 0 0 > 330292 > 1001 > 2 5 10 $$$$ 7245 Mrv0541 06191410013D 13 13 0 0 0 0 999 V2000 2.2677 -1.2333 0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5040 1.6750 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4596 0.7990 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6712 -0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8403 1.3051 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4169 -1.4523 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9285 0.4325 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7168 -0.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 2.3780 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2687 -2.5292 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9406 0.8265 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5642 -1.6256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3312 1.1630 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M END > 463 > 128.556 > C6H5ClO > 7245 > 4 > 1 > 13 1 -0.18 10 0.15 11 0.15 12 0.15 13 0.45 2 -0.53 3 0.08 4 0.18 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.15 > 0 > 2 1 2 donor 6 3 4 5 6 7 8 rings > 8 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00001C4D00000001 > 164463 > 10148 > 16714656 1 18122909724492004302 16945 1 18338797797508069575 18185500 45 18192430762273758907 21040471 1 18266740371016090181 23552423 10 18261395606365074310 2748010 2 18409728503896786815 29004967 10 18266746774643556138 5084963 1 18201714025030917099 > 160.64 2.61 1.81 0.61 0.74 0.35 0 -0.5 0 0.2 0 0 -0.03 0 > 324963 > 946 > 2 5 10 $$$$ 7257 Mrv0541 06191410013D 14 14 0 0 0 0 999 V2000 1.8498 -2.0561 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7474 1.0527 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9909 -0.4334 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6218 -0.0953 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6548 -1.1006 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2347 1.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6993 -0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1194 1.5795 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0864 0.5742 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9619 -2.1445 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9788 2.0372 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4033 2.6289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6922 0.2953 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2727 -1.4046 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 M END > 464 > 162.017 > C6H5Cl2N > 7257 > 4 > 1 > 14 1 -0.18 10 0.15 11 0.15 12 0.15 13 0.4 14 0.4 2 -0.18 3 -0.9 4 0.1 5 -0.15 6 -0.15 7 0.18 8 -0.15 9 0.18 > 0 > 3 1 3 cation 1 3 donor 6 4 5 6 7 8 9 rings > 9 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00001C5900000001 > 293052 > 15223 > 12423570 1 16597902373970385916 14128692 85 18195816171729608542 161256 15 18339366266599831526 16945 1 18338516446995772197 18185500 45 18341046423314477959 193761 8 18194682562140269572 21040471 1 17762337319956049924 23235685 24 18336823211952832516 23402655 69 18268411496453899941 23552423 10 18261960622176711374 241688 4 18120094983240921104 2748010 2 18337669689893078469 29004967 10 18334019427416451025 5084963 1 18128811950017376778 528862 383 18334286574466807578 > 183.97 3.4 1.97 0.62 0.42 0.36 0 0.12 0 -0.97 0 -0.05 0 0 > 364453 > 1107 > 2 5 10 $$$$ 7258 Mrv0541 06191410013D 13 13 0 0 0 0 999 V2000 -1.8525 2.0503 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7380 -1.0622 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9468 0.4343 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6267 0.1030 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6558 1.1045 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2449 -1.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6969 0.7645 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0788 -0.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1079 -1.5786 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9582 2.1494 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 -2.0232 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3875 -2.6291 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0292 1.4034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 M END > 465 > 163.001 > C6H4Cl2O > 7258 > 4 > 1 > 13 1 -0.18 10 0.15 11 0.15 12 0.15 13 0.45 2 -0.18 3 -0.53 4 0.08 5 -0.15 6 -0.15 7 0.18 8 0.18 9 -0.15 > 0 > 2 1 3 donor 6 4 5 6 7 8 9 rings > 9 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00001C5A00000001 > 184775 > 10148 > 11206711 2 18410013247222446669 12423570 1 12723042863043251205 16945 1 18338516446990490950 18185500 45 18123750026174384887 193761 8 18194401087168833671 21040471 1 18194683661620105920 23402655 69 18268130021429430685 23552423 10 18189058611798780942 2748010 2 18339644412776564166 29004967 10 18263085564321755883 5084963 1 18202006559426972234 68250623 7 18264489481593274395 > 183.09 3.34 1.98 0.62 0.31 0.35 0 0.1 0 -0.97 0 -0.05 0 0 > 363817 > 1108 > 2 5 10 $$$$ 7270 Mrv0541 06191410013D 12 12 0 0 0 0 999 V2000 -2.6718 1.6176 -0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6716 -1.6178 -0.0009 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6719 1.6172 -0.0009 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6719 -1.6172 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2081 0.6976 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2081 -0.6973 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 0.6974 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -0.6975 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3949 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -1.3948 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 2.4831 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -2.4831 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > 466 > 215.892 > C6H2Cl4 > 7270 > 4 > 1 > 12 1 -0.18 10 -0.15 11 0.15 12 0.15 2 -0.18 3 -0.18 4 -0.18 5 0.18 6 0.18 7 0.18 8 0.18 9 -0.15 > 0 > 1 6 5 6 7 8 9 10 rings > 10 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00001C6600000001 > 195923 > 5074 > 12423570 1 11081070208630712600 13380535 21 18410867559051333444 14325111 11 18410855468734245440 14911166 2 18122624955127431574 161256 15 18340215196850579582 16945 1 18410293605391400964 193761 8 18410856559639789575 19973954 147 18410573985151477124 21040471 1 18410855460133728864 21501502 16 18410856563934756869 2334 1 18410575119022817286 23402655 69 18341034308161263399 23552423 10 18333733520038856390 241688 4 18335983086268977472 2748010 2 18410575084663079079 5084963 1 18272932725835206675 68250623 7 18410578387493130918 > 213.27 4.2 2.3 0.63 0 0 0 0 0 0 0 0 0 0 > 408569 > 1314 > 2 5 10 $$$$ 7271 Mrv0541 06191410013D 13 13 0 0 0 0 999 V2000 -2.7952 -1.4198 -0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7262 1.4933 -0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5546 -1.7382 0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3228 1.5481 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1964 0.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2705 -0.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 1.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2163 0.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1013 -1.3734 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1421 -0.7413 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0938 2.4990 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1612 -2.4599 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0950 0.9563 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 8 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 M END > 467 > 197.446 > C6H3Cl3O > 7271 > 4 > 1 > 13 1 -0.18 10 0.18 11 0.15 12 0.15 13 0.45 2 -0.18 3 -0.18 4 -0.53 5 0.08 6 0.18 7 -0.15 8 0.18 9 -0.15 > 0 > 2 1 4 donor 6 5 6 7 8 9 10 rings > 10 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00001C6700000001 > 19661 > 10148 > 12423570 1 11879427525730556083 12897270 3 18266740366546880821 13380535 21 18339092526637902112 14128692 85 18338804416263747374 14325111 11 18410574006721505984 161256 15 18340215179728732694 16945 1 18194402418523968102 193761 8 18410573963703027396 19973954 147 18411136917946108776 21040471 1 18410856564035262976 21501502 16 18411419501008557554 23235685 24 18120366816005411508 2334 1 18410575101848229350 23402655 69 18340751725104043919 23552423 10 18333733507169785262 241688 4 18335701594112417112 2748010 2 18410291397788766998 5084963 1 18272651233699738858 68250623 7 18411142419794141574 > 205.54 3.97 2.16 0.62 0.2 0.11 0 0.4 0 -0.45 0 -0.03 0.02 0 > 403299 > 1265 > 2 5 10 $$$$ 7276 Mrv0541 06191410013D 17 18 0 0 1 0 999 V2000 2.5400 0.7357 0.0803 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6860 -0.3364 0.4813 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6168 -0.4769 -0.6805 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2261 -0.1557 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3056 1.1268 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6087 -1.2696 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6722 1.2955 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9753 -1.1010 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5069 0.1815 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9686 -0.8519 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5014 -1.0884 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2184 -0.4598 -1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3239 2.0095 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2044 -2.2731 0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0867 2.2941 -0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6254 -1.9682 -0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5710 0.3128 -0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 M END > 468 > 120.1485 > C8H8O > 7276 > 4 > 2 1 > 17 1 -0.3 10 0.1 11 0.1 12 0.1 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 2 0.08 3 -0.05 4 -0.03 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > 16 > 2 1 1 acceptor 6 4 5 6 7 8 9 rings > 9 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00001C6C00000002 > 199064 > 10148 > 10857977 72 18339631364697431161 12716758 59 18411699850777865162 12897270 3 18411419509772617550 12932764 1 17967531246701630808 13024252 1 17530687614843652315 14325111 11 18410011000854232656 14390081 3 18409726266113434400 16714656 1 18410573981093886663 16945 1 18409163303354089587 19973954 147 18412547621682835848 20201158 50 18059859424372177958 20645464 45 17988063565561945738 20653085 51 18263658289478304976 21040471 1 18265889151373739105 21293036 1 18336252518679558199 23552423 10 18260830354277826098 2748010 2 18049434039885407007 29004967 10 16559029389526038546 369184 2 18409164406981356099 5084963 1 18271525308091384800 > 179.35 3.79 1.36 0.7 1.41 0.03 -0.02 0.04 -0.54 -0.53 0.01 0.15 -0.04 0.09 > 376002 > 1024 > 2 5 10 $$$$ 7280 Mrv0541 06191410013D 11 10 0 0 1 0 999 V2000 1.7924 -1.5010 0.1523 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.5947 0.1027 -0.0494 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 1.8277 0.5911 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1664 -0.5810 -0.4633 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9351 -0.7173 0.5772 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5096 0.8689 -0.8078 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1140 -1.1091 -1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1781 -1.7677 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 -0.2464 1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 1.4002 -1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3233 0.9000 -1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > 469 > 236.333 > C3H5Br2Cl > 7280 > 4 > 2 13 3 11 16 17 18 5 8 12 15 14 4 10 6 9 1 7 > 6 1 -0.23 2 -0.23 3 -0.29 4 0.23 5 0.23 6 0.29 > 2 > 2 1 1 hydrophobe 1 2 hydrophobe > 6 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00001C7000000002 > 65353 > 10149 > 20096714 4 18127139790547614021 21040471 1 17904772424236686484 23552449 1 17836640821423568026 23552449 11 18411976953567578227 24536 1 17459475644142592655 29004967 10 18338797793102572875 5084963 1 17622188057457642845 5943 1 12158755710272091862 > 137.23 2.96 1.88 0.91 1.86 0.81 0.03 -0.89 -0.17 -1.17 -0.31 -0.05 0.12 0.11 > 207889 > 1021 > 2 5 10 $$$$ 7290 Mrv0541 06191410013D 13 12 0 0 1 0 999 V2000 2.1834 -0.6279 0.6573 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1517 1.4170 0.4656 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2997 -0.3635 0.1697 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1167 0.3677 -0.5020 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9583 -0.8075 -0.0126 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3429 0.0142 -0.7780 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5637 0.7794 -1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9546 -1.6349 -0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6197 -1.1768 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4185 -0.7385 -1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8983 0.9048 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2546 1.0791 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6298 -0.0666 -0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 M END > 470 > 110.539 > C3H7ClO2 > 7290 > 4 > 1 5 15 14 16 3 17 13 11 2 12 7 8 6 9 10 4 > 8 1 -0.29 12 0.4 13 0.4 2 -0.68 3 -0.68 4 0.28 5 0.28 6 0.29 > 2 > 4 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor > 6 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00001C7A00000001 > 61566 > 20305 > 139733 1 10159702390973539510 21040471 1 17692826886427560660 23552449 11 18198899395448937803 24536 1 18198621038903327340 29004967 10 18410857693606231274 5943 1 11420854430113924852 > 113.61 2.69 1.09 0.86 0.03 0.16 -0.04 -0.92 0.39 -0.05 0.17 0.25 0.08 -0.19 > 190912 > 78 > 2 5 10 $$$$ 7328 Mrv0541 06191410013D 30 30 0 0 0 0 999 V2000 -1.4953 -2.9485 0.5885 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.3115 0.7773 -0.1653 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4633 0.3470 -2.4119 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5967 0.1466 -0.4765 P 0 0 1 0 0 0 0 0 0 0 0 0 0.3772 -0.6187 0.2689 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8758 -0.7044 0.0638 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.5060 0.4068 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9541 -0.3155 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9623 -2.0941 -0.2030 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7186 2.4688 0.0684 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9267 -1.3029 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3199 1.0076 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2384 -2.6346 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6322 3.6251 1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2759 -0.9649 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6691 1.3456 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6471 0.3594 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0966 -2.6039 0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9654 -2.2609 -1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7090 2.0056 0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5447 2.8350 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5948 1.8063 -0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3370 -3.7075 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1117 -2.1214 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2528 -2.4614 1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 4.3889 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 4.0819 1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7901 3.2774 2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0397 -1.7333 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9443 2.3818 -0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 17 2 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 M END > 471 > 315.153 > C10H13Cl2O3PS > 7328 > 8 > 1 26 3 7 9 22 15 25 10 4 21 6 24 13 16 11 18 20 14 12 23 17 19 8 2 5 > 18 1 -0.18 10 0.28 11 0.18 12 -0.15 15 -0.15 16 -0.15 17 0.18 2 -0.18 22 0.15 29 0.15 3 -0.68 30 0.15 4 1.49 5 -0.35 6 -0.55 7 -0.55 8 0.08 9 0.28 > 6 > 1 6 8 11 12 15 16 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00001CA000000001 > 241944 > 5074 > 10608611 8 18338796822613998369 12403259 226 18263639585149010053 12403260 363 18342734071053468805 12500047 106 18334860566564765231 12507560 14 18271241604121723022 12930653 34 18050002495844503114 13134695 92 18340762642299129756 13140716 1 18409175411283979547 13675066 3 18040438815252655985 14115302 16 18187940447043577727 14178342 30 17899978523480158163 14466204 15 18050566236051243401 14866123 147 16683165034023537378 15295992 7 18336560339006781273 17041 49 18199759046017360024 17804303 29 18334862658150742630 18186145 218 18341907285596355973 20369508 70 18412546479105256958 20600515 1 17986396590239178080 20645477 56 18261672675085244721 20645477 70 17988933304960898013 20671657 1 18411703196610188208 21501502 16 18271240633527711775 21524375 3 18188777133080925971 23366157 5 18114460158511613736 23402539 116 18128526068905146549 23419403 2 18116972443828691116 23557571 272 18051428549593678237 23558518 356 17897445227194320931 23559900 14 18413383241935201 [...truncated...] > 343.68 8.13 3.54 1.17 4.72 0.62 0.86 -0.22 -0.52 -4.21 -1.48 -0.85 0.34 0.74 > 645438 > 2172 > 2 5 10 $$$$ 73665 Mrv0541 06191410013D 39 40 0 0 0 0 999 V2000 -1.6479 2.0561 -1.4086 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3032 -2.3071 1.7695 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.5564 0.0010 -0.5907 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7647 -0.1562 0.3880 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0183 0.4082 -1.9181 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8876 0.8905 0.3719 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7515 -1.1488 -0.4714 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 -3.2784 -0.8692 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9947 2.3354 0.2335 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2263 0.4295 1.5927 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3893 2.8491 0.5706 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2810 0.5827 1.5022 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1743 0.1019 -0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 4.3620 0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1157 -0.1184 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -1.5462 0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 -2.2349 -1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6525 0.8700 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9434 -1.0702 0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9004 -2.8555 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0273 0.9070 -0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3182 -1.0333 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8601 -0.0448 -0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 2.6115 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2524 2.8294 0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6334 0.9781 2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4357 -0.6328 1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1270 2.3791 -0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6545 2.5515 1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7342 0.2050 2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5629 1.6365 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8084 4.8623 1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5190 4.6868 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2827 4.6899 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8444 -0.8802 1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1527 -2.2035 -2.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5187 -3.5063 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4514 1.6769 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9690 -1.7750 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 23 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 5 13 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 17 2 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 M END > 472 > 376.665 > C15H16Cl3N3O2 > 73665 > 8 > 1 134 34 87 225 32 9 28 244 295 207 294 298 216 189 302 282 253 191 56 107 146 130 110 174 49 181 59 206 209 240 63 11 96 106 212 133 230 276 166 184 203 89 35 221 303 283 288 121 208 40 155 41 148 241 167 259 272 64 164 70 172 286 279 255 245 153 151 195 19 304 177 37 197 264 116 62 265 76 289 26 58 150 122 10 233 13 152 18 211 57 33 157 4 14 271 3 182 301 193 278 246 305 268 161 45 16 250 92 139 105 293 95 61 73 258 229 30 256 205 124 236 237 224 114 159 91 154 113 179 84 104 196 251 131 142 296 275 17 65 98 145 108 158 292 55 93 86 170 51 72 204 287 82 186 85 8 120 44 141 178 163 192 128 291 101 68 290 219 262 175 80 243 25 88 254 201 160 2 140 81 270 162 215 129 112 115 200 156 263 83 185 102 127 227 53 97 297 77 187 228 60 42 22 252 100 202 173 223 12 79 169 94 247 242 137 126 280 190 48 274 147 238 248 299 143 273 222 123 261 135 54 21 198 117 180 234 281 266 109 7 194 199 284 277 39 27 214 217 75 103 235 99 78 165 260 220 267 300 239 210 47 15 149 269 171 90 38 [...truncated...] > 26 1 -0.18 10 0.3 12 0.28 13 0.64 15 0.08 16 -0.3 17 0.04 18 0.18 19 0.18 2 -0.18 20 0.08 21 -0.15 22 -0.15 23 0.18 3 -0.18 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 5 -0.57 6 -0.66 7 0.29 8 -0.57 9 0.3 > 8 > 5 1 14 hydrophobe 1 4 acceptor 1 5 acceptor 5 7 8 16 17 20 rings 6 15 18 19 21 22 23 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00011FC100000001 > 611377 > 25372 > 12363563 72 18128827339138678750 12553582 1 18053407430206219834 12730499 353 18268435805082422089 12788726 201 17472422054547330706 13533116 47 18411421709302301309 13544592 145 18333450924455476731 13955234 65 18341611555174732448 14341114 328 13038599844067524958 16752209 62 17095517341199653253 1813 80 17631181788222406294 18915476 22 18340496680433010512 20369508 70 18336261250016138138 20645477 70 18272654562362618703 23114952 82 18410011052531334720 23557571 272 17750521852277144849 23559900 14 18113344123743788735 3286 77 18338797814714345525 46194498 28 18410005533418932925 5161694 15 18187649059461734655 59755656 215 18333730251922444856 6025842 7 18342736364117625076 621550 34 18265613367281962749 633830 44 18336530652535774213 7399639 24 18048603912606056649 77188 2 18268710498980881912 9709674 26 18335138730438429139 9925002 15 16247444639155455756 > 452.26 10.77 3.91 1.5 12.1 1.45 -0.02 -1.04 1.49 -7.5 -0.2 -0.13 -0.26 2.41 > 916321 > 268 > 2 5 10 $$$$ 73670 Mrv0541 06191410013D 28 30 0 0 0 0 999 V2000 -2.6917 2.4899 -0.0016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6979 2.4904 0.0022 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6697 -0.2488 1.1942 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6602 -0.2480 1.1939 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6701 -0.2476 -1.1939 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6598 -0.2470 -1.1944 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7216 -0.2473 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7120 -0.2469 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2707 -0.2488 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2746 -0.2471 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4561 0.9384 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4610 0.9382 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3811 -1.4764 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3839 -1.4766 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8504 0.8950 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8552 0.8936 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7753 -1.5197 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7781 -1.5211 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5100 -0.3340 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5138 -0.3361 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8249 -2.4110 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8289 -2.4124 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4384 1.8093 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4441 1.8073 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2891 -2.4766 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2910 -2.4784 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5955 -0.3680 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5993 -0.3710 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 15 19 1 0 0 0 0 15 23 1 0 0 0 0 16 20 1 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 M END > 473 > 303.146 > C14H8Cl2N4 > 73670 > 6 > 1 8 5 6 7 3 4 2 > 26 1 -0.18 10 0.62 11 0.18 12 0.18 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.31 4 -0.31 5 -0.31 6 -0.31 9 0.62 > 2 > 5 3 3 5 9 cation 3 4 6 10 cation 6 3 4 5 6 9 10 rings 6 7 11 13 15 17 19 rings 6 8 12 14 16 18 20 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00011FC600000001 > 646691 > 25872 > 10366900 7 17240483602419616616 10595046 47 18410293639756420586 11287383 113 18410856581230891578 11405975 8 18410857672178880843 12107183 9 17616249187155224722 12236239 1 18411419509593353802 12670546 56 18408318865359720737 12916748 109 18261115157764137257 13167823 11 18410572889935323334 13533116 47 18334573516778923050 14341114 176 18410298007748885556 15196674 1 18410573989447061541 15788980 27 17704068486620147318 15848702 151 18407759222715831214 17349148 13 16370445566061298955 17834072 33 18410011052504675030 17844677 252 18411987952841686200 1813 80 16950003612729425006 18186145 218 17894341189941232974 18222031 100 16298384686199427063 19489759 90 18335420153748567827 200 152 18272651250863588866 20645477 70 18341334397125833910 21033648 29 17274240765418196736 21267235 1 18410582785539492611 221357 26 18410008827590634132 2297311 6 18413114952750487719 23402539 116 18410289220810112215 23536379 177 18411138017447401634 23557571 272 18201443549523778945 [...truncated...] > 395.41 12.86 1.98 0.83 0.05 1.1 0 -1.69 0 0 0 0 -0.05 0 > 852873 > 216 > 2 5 10 $$$$ 73852 Mrv0541 06191410013D 27 28 0 0 0 0 999 V2000 -1.2905 -0.8973 -2.1260 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0895 -2.4424 0.5313 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8468 1.3995 0.0601 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9757 1.4998 -0.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2151 -0.5229 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3683 -0.5142 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1038 -1.2191 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8378 -0.4033 -0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7578 -0.0260 1.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3772 0.8620 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5716 -1.2138 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0695 0.2483 -1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9895 0.6255 1.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6453 0.7628 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 1.5387 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7838 -0.5369 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7928 0.8393 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2517 -0.1308 2.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4649 1.4453 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5921 -2.2859 0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5756 0.3527 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4330 1.0242 2.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5835 2.6111 -0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7181 -1.0869 0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4511 -1.3461 -1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1558 1.4034 -0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7948 2.4433 -0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 25 1 0 0 0 0 2 7 2 0 0 0 0 3 14 1 0 0 0 0 3 26 1 0 0 0 0 4 17 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 16 2 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 15 17 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 M END > 474 > 230.2161 > C13H10O4 > 73852 > 6 > 1 7 4 2 3 6 5 > 27 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 0.08 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.45 26 0.45 27 0.45 3 -0.53 4 -0.53 5 0.09 6 0.09 7 0.4 8 0.08 9 -0.15 > 2 > 6 1 1 donor 1 2 acceptor 1 3 donor 1 4 donor 6 5 8 9 12 13 14 rings 6 6 10 11 15 16 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 45 > 0001207C00000001 > 548572 > 30446 > 11046707 91 8214153945003852888 11132069 177 16515406261615368671 11471102 20 18408041788872593776 11543360 7 16200151049431327416 12119455 92 17967245390953314843 12236239 1 18059852835802486507 12251169 10 16153432752848022349 12633257 1 16225771834653084925 13214271 11 18260270771826327393 14943859 89 18343584040443339251 15219456 202 17530680974602757650 15309172 13 18186238437345463898 15342168 16 18187373167726231380 15653759 3 16443063898155046776 15775835 57 18344145886521801509 16945 1 18268158564801066427 1813 80 17624136001674634782 18175812 5 17458352931043506907 18186145 218 18409448072729153758 18219364 16 17968090949548967692 19049666 15 16662597775577382810 19784866 34 18335982069089728456 19862831 5 17632857525004157136 19868273 293 17489867150292898527 20112054 13 18186522111466599852 20361792 2 9151173138451098443 204376 136 18334017202417871218 20645476 183 17917986183660713423 20871999 31 16559025021855547981 21650355 55 14562817685442193301 22079 [...truncated...] > 326.37 8.23 1.64 1.2 1.78 0.33 0.27 -4.5 0.02 0.8 -0.09 -1.13 0.17 -0.46 > 716087 > 1769 > 2 5 10 $$$$ 73864 Mrv0541 06191410013D 33 34 0 0 0 0 999 V2000 1.1183 -2.4843 -1.1649 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1372 -0.9918 -2.4054 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0466 -2.4697 -1.3268 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1760 -0.9614 2.3981 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3229 -2.3486 1.1694 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8325 -2.5731 1.3499 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7506 2.3752 -0.0622 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6224 2.5120 0.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0183 -0.6962 -0.0012 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2691 0.1155 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 0.1978 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0391 -1.6664 -1.2383 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1627 -1.6587 1.2381 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5118 1.0020 -1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 1.0451 1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1964 -0.0115 1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1389 0.0514 -1.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 1.7611 -1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5725 1.8380 1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3665 0.7476 1.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2863 0.8444 -1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6093 1.6339 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5031 1.7377 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7996 1.1413 -1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7009 1.1610 1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0639 -0.6821 1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0287 -0.6021 -1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 2.4520 -1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7326 2.5372 1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0857 0.6448 1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0024 0.7606 -1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7543 2.9326 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1535 2.3125 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 13 1 0 0 0 0 6 13 1 0 0 0 0 7 22 1 0 0 0 0 7 32 1 0 0 0 0 8 23 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 15 19 1 0 0 0 0 15 25 1 0 0 0 0 16 20 2 0 0 0 0 16 26 1 0 0 0 0 17 21 2 0 0 0 0 17 27 1 0 0 0 0 18 22 2 0 0 0 0 18 28 1 0 0 0 0 19 23 2 0 0 0 0 19 29 1 0 0 0 0 20 22 1 0 0 0 0 20 30 1 0 0 0 0 21 23 1 0 0 0 0 21 31 1 0 0 0 0 M END > 475 > 336.2291 > C15H10F6O2 > 73864 > 6 > 1 2 > 33 1 -0.34 10 -0.14 11 -0.14 12 1.02 13 1.02 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.45 33 0.45 4 -0.34 5 -0.34 6 -0.34 7 -0.53 8 -0.53 9 0.29 > 4 > 4 1 7 donor 1 8 donor 6 10 14 16 18 20 22 rings 6 11 15 17 19 21 23 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0001208800000001 > 742898 > 20297 > 10863032 1 18411975862535180142 10948715 1 18410571781838503041 11640471 11 18338503196990164928 12173636 292 18044372962182556280 12491281 212 18342166812984060056 12788726 201 18049428542137948914 12892183 10 15719383997585496592 13024252 1 17753320165199309862 13134695 92 17684085777545014503 13149001 5 17978544977326070991 14142880 1 18044364152914956260 14181834 199 17414439389864966614 14787075 74 18045212997783160395 14817 1 13119102735235919862 15534591 1 18337103579075770816 15848702 105 18200297927153149149 15906896 17 18264771149880436538 16945 1 18058443369143298519 17093844 174 18199187472930579904 17492 54 18268412677000297789 17980427 23 17407645469020767961 1813 80 17477482006436558527 18981168 100 18122659168852832828 19765921 60 18411697656445397921 19868273 293 18129940208330743628 20510252 161 18046912850948301178 20602899 9 16701748240953064950 21330990 113 17558292061287716891 21524375 3 18410854356321975977 21731228 192 17967254212584175240 2175 [...truncated...] > 417.95 6.13 2.88 1.73 0.59 1.04 0 -7.12 0.01 -0.19 -0.01 -0.02 0.81 -0.46 > 925708 > 2245 > 2 5 10 $$$$ 7393 Mrv0541 06191410013D 25 25 0 0 0 0 999 V2000 3.7020 0.0082 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9401 0.0017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4024 0.0033 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4587 -0.7260 1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4590 -0.7280 -1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5668 1.4145 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -1.2038 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2472 1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6450 -1.2022 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 1.2137 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3409 0.0066 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0780 -0.2540 2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5539 -0.7033 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1618 -1.7801 1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1625 -1.7823 -1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5542 -0.7051 -1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0782 -0.2576 -2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6624 1.3536 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2866 1.9887 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2862 1.9874 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2699 -2.1556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2434 2.1769 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1778 -2.1493 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1795 2.1582 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0181 -0.9116 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 8 10 2 0 0 0 0 8 22 1 0 0 0 0 9 11 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 M END > 476 > 150.2176 > C10H14O > 7393 > 4 > 1 > 13 1 -0.53 10 -0.15 11 0.08 2 0.14 21 0.15 22 0.15 23 0.15 24 0.15 25 0.45 3 -0.14 7 -0.15 8 -0.15 9 -0.15 > 1 > 3 1 1 donor 4 2 4 5 6 hydrophobe 6 3 7 8 9 10 11 rings > 11 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00001CE100000001 > 370794 > 15223 > 10857977 72 18187646941762958345 12032990 46 18409740542975226802 12138202 97 17168128062379555311 12423570 1 12929110987500928763 124424 183 17749657528816167314 12897270 3 18340194284781312119 12932764 1 18060701701549428488 13024252 1 11963389648453241237 14128692 85 17845641685459161823 14325111 11 18410855469055849408 15775835 57 18131353007504673721 16945 1 18410575132081915910 17844478 74 18114476633689617729 19973954 147 18333737935270641333 20201158 50 18261110759754705235 21040471 1 18338799034611508192 23402539 116 16588568882267247887 23402655 69 18268414747427768181 23552423 10 18408603656030065381 2748010 2 18267306421983300758 29004967 10 18335145279946700114 3248919 1 18040150721145831620 369184 2 17847059995403251617 5084963 1 17988637557765462891 528886 8 18410006607123742553 63268167 104 18343302526616731208 8030462 33 18408600366185362997 > 220.51 4.65 1.44 0.9 1.47 0.2 0 0.06 0 -0.16 0 -0.73 -0.22 0 > 454286 > 1287 > 2 5 10 $$$$ 7416 Mrv0541 06191410013D 14 14 0 0 0 0 999 V2000 2.3494 1.0976 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3494 -1.0976 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7415 0.0000 -0.0001 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3215 0.0000 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3759 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3759 -1.2080 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7708 1.2080 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7708 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4683 0.0000 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1338 2.1681 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1338 -2.1680 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3144 2.1483 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3143 -2.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5544 0.0000 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 M CHG 2 1 -1 3 1 M END > 477 > 123.1094 > C6H5NO2 > 7416 > 4 > 1 > 14 1 -0.52 10 0.15 11 0.15 12 0.15 13 0.15 14 0.15 2 -0.52 3 0.91 4 0.13 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > 1 > 4 1 1 acceptor 1 1 anion 1 2 acceptor 6 4 5 6 7 8 9 rings > 9 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00001CF800000001 > 25362 > 20379 > 10857977 72 18266731566280269281 12897270 3 18339081600420306372 14325111 11 18410573963919461121 16714656 1 18410856564219593503 16945 1 18410573985341342215 18185500 45 18265334104165430143 19973954 147 18411421704448340032 21040471 1 18338516318283818913 23552423 10 18260550030331076334 2748010 2 18410575084800229135 29004967 10 18262242251640239659 369184 2 18411697690488248123 5084963 1 18271803467326956217 > 168.5 3.34 1.51 0.59 1.12 0 0 0 0 -0.15 0 -0.07 0 0 > 351269 > 963 > 2 5 10 $$$$ 74483 Mrv0541 06191410013D 30 29 0 0 0 0 999 V2000 4.0648 -0.7532 -0.1711 S 0 0 1 0 0 0 0 0 0 0 0 0 -0.7643 -1.6952 -0.7284 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7968 -1.5705 0.7752 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0706 0.6514 -1.8617 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5933 -0.8909 -1.7402 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0930 0.7402 1.7189 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5262 -0.8886 1.7439 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 1.6088 -1.3767 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 1.8949 0.3098 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5577 1.5579 1.3769 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 1.9120 -0.3685 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3124 -0.1781 1.6239 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6393 1.4559 1.1071 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4929 -0.1642 -1.6914 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8366 1.3767 -0.9589 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5930 -0.2286 1.1402 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1914 -1.7562 0.4834 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8397 -1.1642 -0.8158 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1118 -0.8385 1.0758 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7402 -0.1260 -1.2879 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3965 -2.0318 -0.2984 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0079 -0.8157 -0.0245 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8628 -0.0192 -0.9880 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9004 -0.0084 0.9109 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8654 0.9436 -0.3627 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9509 0.9259 0.3289 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9441 0.4199 0.5714 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0396 0.3439 -0.5589 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9291 -0.7020 0.0669 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7723 -1.2890 1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 2 0 0 0 0 1 21 2 0 0 0 0 1 27 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 29 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > 478 > 500.13 > C8HF17O3S > 74483 > 1 > 1 184 123 111 59 210 126 71 208 42 228 47 90 214 103 96 216 182 124 130 129 187 176 73 83 199 95 104 108 186 49 109 233 12 221 125 217 238 191 94 29 145 139 44 212 78 40 119 25 231 107 86 194 46 79 237 98 128 189 202 162 15 143 157 220 97 8 164 72 51 140 35 138 84 197 131 36 66 170 235 58 178 77 80 45 38 55 215 64 192 227 167 48 142 110 173 100 190 204 39 147 26 70 101 161 226 179 165 75 132 144 5 206 205 155 239 102 168 160 74 2 211 121 166 34 148 127 57 65 89 134 106 201 113 150 188 9 224 19 115 193 172 232 31 153 133 222 137 234 24 28 180 120 171 151 68 91 236 6 203 219 158 117 213 27 18 225 207 63 37 112 154 82 149 21 122 195 105 20 56 156 87 69 218 169 7 92 181 43 52 16 174 41 116 118 61 198 146 81 76 209 4 14 93 50 200 88 163 183 23 177 229 223 141 135 114 32 22 54 17 152 30 85 10 230 60 62 136 196 99 13 53 185 33 67 175 159 11 3 > 30 1 1.38 10 -0.34 11 -0.34 12 -0.34 13 -0.34 14 -0.34 15 -0.34 16 -0.34 17 -0.34 18 -0.34 19 -0.68 2 -0.34 20 -0.65 21 -0.65 22 0.68 23 0.68 24 0.68 25 0.68 26 0.68 27 0.79 28 0.68 29 1.02 3 -0.34 30 0.5 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 -0.34 9 -0.34 > 8 > 4 1 19 acceptor 1 20 acceptor 1 21 acceptor 4 1 19 20 21 anion > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000122F300000001 > 211615 > 20353 > 10062212 137 17703506597460298987 10646746 165 17988647346059506904 10863032 1 18200311017933905464 12011746 2 16081082662815621762 12236239 1 17095525093415161999 12403259 226 18201716228418108104 12403259 415 18411980264824144912 12403814 3 17561078112220163885 12788726 201 11098117960336497622 13224815 77 17561084717441807397 13581323 91 18273496771284603310 13583140 156 18201424840582693900 15375358 24 8646769988796473784 15788980 27 16773799186123090405 16752209 62 15647320910457808156 16945 1 17774726471191541573 17349148 13 18410014342338697998 18186145 218 18131634482323115893 200 152 18335420179681973231 23402539 116 18273207595515992045 23557571 272 18341332215144979089 23559900 14 18408321060641864290 296302 2 12967126129336779702 3286 77 18343299292475143833 5104073 3 18202566202408758523 74978 22 15647348488284546875 > 459.39 8.59 1.69 1.54 0.6 0.07 -0.04 -1.78 0.08 0.03 0 0.13 0.11 0.04 > 987849 > 2526 > 2 5 10 $$$$ 7452 Mrv0541 06191410013D 16 16 0 0 0 0 999 V2000 -3.5133 0.0446 -0.0004 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5130 0.0451 -0.0012 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.4161 -1.8568 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4166 -1.8568 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4382 -0.6023 -0.0001 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4382 -0.6023 -0.0002 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2082 0.1075 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 0.1070 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 -0.5903 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2078 1.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 1.5020 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 2.1997 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 -1.6778 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1293 2.0792 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1295 2.0785 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 3.2859 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 M CHG 4 1 -1 2 -1 5 1 6 1 M END > 479 > 168.107 > C6H4N2O4 > 7452 > 6 > 1 > 16 1 -0.52 10 -0.15 11 -0.15 12 -0.15 13 0.15 14 0.15 15 0.15 16 0.15 2 -0.52 3 -0.52 4 -0.52 5 0.91 6 0.91 7 0.13 8 0.13 9 -0.15 > 2 > 7 1 1 acceptor 1 1 anion 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 6 7 8 9 10 11 12 rings > 12 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00001D1C00000001 > 377222 > 35686 > 10857977 72 18340754997093760456 14128692 85 18410298050740795556 161256 15 18410567426863490896 16945 1 18410575084663345253 17990270 104 18192428795373682419 20201158 50 18408321103022078459 20645477 70 18120646096919089455 20711985 365 18120935010187747822 20871998 184 18129940057621649828 20871998 22 18342749493764129206 21040471 1 17113819051024635429 23552423 10 18262801911828164109 241688 4 18408885105232165472 2748010 2 17905329885380132956 7364860 26 18126002903988204569 > 213.52 4.5 2.02 0.57 0 0.33 0 -1.94 0 0 0 0 0.05 0 > 450591 > 1208 > 2 5 10 $$$$ 7453 Mrv0541 06191410013D 25 25 0 0 1 0 999 V2000 -3.6713 0.2340 -0.2687 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8926 -0.3897 0.4281 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7259 0.4738 -0.5409 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3946 -0.2213 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2873 -1.8660 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 1.9697 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3628 0.2549 1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 -0.5503 -0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7385 0.4085 1.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5441 -0.3965 -1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3291 0.0829 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1574 -0.0831 1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5120 0.2172 -1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7904 0.2592 -0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1327 -2.2485 -0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3462 -2.0024 0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7039 -2.4903 0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1864 2.5335 -0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 2.2671 -0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7246 2.2622 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0855 0.5122 2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4258 -0.9252 -1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3448 0.7827 1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9922 -0.6537 -2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9084 -0.0376 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 8 10 2 0 0 0 0 8 22 1 0 0 0 0 9 11 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 M END > 480 > 150.2176 > C10H14O > 7453 > 4 > 1 5 8 4 7 6 3 2 > 13 1 -0.53 10 -0.15 11 0.08 2 0.14 21 0.15 22 0.15 23 0.15 24 0.15 25 0.45 4 -0.14 7 -0.15 8 -0.15 9 -0.15 > 2 > 4 1 1 donor 1 5 hydrophobe 1 6 hydrophobe 6 4 7 8 9 10 11 rings > 11 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 00001D1D00000001 > 230626 > 20297 > 10857977 72 15430040980285488269 11031198 65 18114472227153398916 12326174 3 18040989610411920986 12932764 1 17095518466011729019 13538477 17 17917421059984439062 15310529 11 18411416207048222873 15775835 57 18341617082935032596 16945 1 18410580569410201602 18186145 218 17240758429008232701 19026448 4 18040153998775564667 20645464 45 16805601494815262192 20645476 183 18202281433049719743 20653085 51 18189051997744271997 20715346 28 17095821969875525651 21040471 1 16557915493899853003 23552423 10 17988069110195984374 2748010 2 14636309072681229403 3248919 1 18409721859461216571 369184 2 18040716969739618355 5084963 1 18130222640636690562 8030462 33 17989208139886383810 > 220.51 4.64 1.4 1.17 1.25 0.07 -0.08 0.78 0.54 -1.6 0.04 0.35 0 -0.52 > 44733 > 1299 > 2 5 10 $$$$ 7456 Mrv0541 06191410013D 19 19 0 0 0 0 999 V2000 -2.4002 -0.8394 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8165 -0.3105 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3204 1.4612 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3041 0.1886 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 1.3039 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2429 -1.0946 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9181 1.1361 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6277 -1.2625 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4654 -0.1470 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7479 0.3633 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8313 -0.7992 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1278 2.3123 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 -1.9917 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 2.0131 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0486 -2.2643 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2008 -1.8280 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1933 -0.2939 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1950 -0.2941 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2399 0.5652 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 3 10 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 M END > 481 > 152.1473 > C8H8O3 > 7456 > 4 > 1 2 > 16 1 -0.43 10 0.63 11 0.28 12 0.15 13 0.15 14 0.15 15 0.15 19 0.45 2 -0.53 3 -0.57 4 0.09 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.08 > 2 > 3 1 2 donor 1 3 acceptor 6 4 5 6 7 8 9 rings > 11 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00001D2000000001 > 298116 > 15223 > 10857977 72 18411970360745104912 11062470 55 12757144688567038855 12032990 46 18341056237631435822 12897270 3 18408882958048716823 12932764 1 17203598285615475685 14325111 11 18410573989647086368 16945 1 18410575123349491558 20201158 50 18407760343723654219 21040471 1 18338516455954874464 21501925 9 18336816550737975626 23402655 69 18196357144805180421 23552423 10 18261396619782066821 2748010 2 18267866077538628462 5084963 1 18342459265585943072 528886 8 18339073792074810200 8809292 202 18115030826147220139 > 208.77 5.42 1.45 0.59 1.8 0.18 0 -1.06 0 0.05 0 -0.01 0 0 > 435192 > 1197 > 2 5 10 $$$$ 7469 Mrv0541 06191410013D 18 18 0 0 0 0 999 V2000 3.4769 -0.0646 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7833 1.1402 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6725 0.0475 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0078 -1.1790 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0574 1.2361 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1261 0.0867 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3866 -1.2166 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4517 1.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 -0.0278 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8991 -1.2211 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5323 -2.1291 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4396 2.2027 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8929 -2.1781 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0150 2.1278 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6763 -1.7962 -0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9724 -1.0034 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6771 -1.7957 0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7670 -0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 6 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 M END > 482 > 136.1479 > C8H8O2 > 7469 > 4 > 1 2 > 15 1 -0.53 10 0.06 11 0.15 12 0.15 13 0.15 14 0.15 18 0.45 2 -0.57 3 0.09 4 -0.15 5 -0.15 6 0.42 7 -0.15 8 -0.15 9 0.08 > 1 > 3 1 1 donor 1 2 acceptor 6 3 4 5 7 8 9 rings > 10 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 00001D2D00000001 > 255293 > 15223 > 10857977 72 18411408535978195619 12032990 46 18412270536241842550 12897270 3 18410007754138460383 12932764 1 17385718076052159829 14128692 85 18342739675563673575 14325111 11 18410575110543814880 16945 1 18410573950828688004 193761 8 17474106501712616678 20201158 50 18408602556745537691 21040471 1 18338797943594882468 23235685 24 18410288103807391592 23402655 69 18268413652327093813 23552423 10 18333453148778953111 2748010 2 18338796852493951748 29004967 10 18409452466142912106 5084963 1 18270965751230679673 528886 8 18411131407561109921 > 194.06 4.43 1.47 0.6 0.28 0.02 0 -0.32 0 0.25 0 0.01 -0.01 0 > 404637 > 1113 > 2 5 10 $$$$ 74843 Mrv0541 06191410013D 37 38 0 0 0 0 999 V2000 6.1020 -3.0196 -0.0265 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.0724 -3.0475 0.0246 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6781 -0.8389 0.4502 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6585 -0.8598 -0.4496 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6411 -2.4782 -0.8156 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6140 -2.4958 0.8143 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 2.2867 0.0021 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2382 1.4603 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2903 1.4135 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 3.2585 1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0521 3.2563 -1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 0.5702 1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3698 0.5652 -1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2497 1.5782 -0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2411 1.5670 0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5393 -0.2021 1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5226 -0.2122 -1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4058 0.8058 -0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3938 0.7894 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5507 -0.0843 0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5346 -0.1001 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6313 -2.0956 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6059 -2.1170 0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 3.8756 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9127 3.9539 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1225 2.7312 2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7574 3.9957 -1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0266 2.7270 -2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9970 3.8146 -1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6077 0.4578 1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5883 0.4640 -1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1887 2.2547 -1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1887 2.2342 1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -0.8942 2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6254 -0.9041 -2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 0.9023 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1787 0.8804 1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 20 1 0 0 0 0 3 22 1 0 0 0 0 4 21 1 0 0 0 0 4 23 1 0 0 0 0 5 22 2 0 0 0 0 6 23 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 16 1 0 0 0 0 12 30 1 0 0 0 0 13 17 1 0 0 0 0 13 31 1 0 0 0 0 14 18 2 0 0 0 0 14 32 1 0 0 0 0 15 19 2 0 0 0 0 15 33 1 0 0 0 0 16 20 2 0 0 0 0 16 34 1 0 0 0 0 17 21 2 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 M END > 483 > 353.197 > C17H14Cl2O4 > 74843 > 8 > 1 17 26 32 7 18 13 28 5 37 20 14 27 41 15 2 45 55 61 33 43 23 48 8 22 59 4 49 47 42 40 44 21 57 52 35 56 39 50 31 29 25 51 54 60 6 36 11 9 24 38 19 12 34 16 3 53 46 30 10 58 > 29 1 -0.21 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.21 20 0.08 21 0.08 22 0.93 23 0.93 3 -0.23 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.23 5 -0.57 6 -0.57 7 0.29 8 -0.14 9 -0.14 > 6 > 5 1 5 acceptor 1 6 acceptor 3 7 10 11 hydrophobe 6 8 12 14 16 18 20 rings 6 9 13 15 17 19 21 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001245B00000001 > 919393 > 25371 > 10042902 136 18411144597764658030 11578080 2 18267000860657265369 11640471 11 8213876868026674325 117089 54 18410866459567073375 11796584 16 18114448020775708199 12107183 9 18342188743772902321 12403259 118 12247383648936469379 12760667 363 18270955726740185165 12892183 10 17917988399415678912 12969540 37 18122902302719958017 13009979 54 18271253750242127264 13103583 49 17846230937934644571 13383661 66 17845389751801523574 13533116 47 18123188168050044171 13583140 156 16771238316943550896 13911852 28 18413105091527240503 13955234 65 17837494420715750129 13965767 371 11959740343285231776 14251740 57 18411979199988578330 14251764 30 18410856563940648739 14251764 75 8358268080834704151 14848178 5 18410567392376872647 14848178 96 8358266937982506438 14863182 85 17979069719324390416 14866123 147 18268150860405087193 15061688 2 9295289456055970977 15209294 21 10374999941147996360 15352361 1 18410573989473143011 15475509 35 18054510485382429835 17492 89 18411699902243437716 [...truncated...] > 453.59 12.02 4.07 1.2 0.39 0.87 0 17.57 0 -0.11 0 0 -0.48 0.2 > 951316 > 2557 > 2 5 10 $$$$ 7501 Mrv0541 06191410013D 16 16 0 0 0 0 999 V2000 0.5487 -0.2144 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 -1.2879 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0619 1.0927 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 -1.0543 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3101 1.3263 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1952 0.2528 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9794 -0.4580 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9601 0.3428 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0255 -2.3133 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7226 1.9510 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3977 -1.8900 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6899 2.3438 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2635 0.4346 -0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2727 -1.3927 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9982 0.0502 -0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7608 1.2784 -0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 6 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 M END > 484 > 104.1491 > C8H8 > 7501 > 4 > 1 > 16 1 0.03 10 0.15 11 0.15 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 2 -0.15 3 -0.15 4 -0.15 5 -0.15 6 -0.15 7 -0.18 8 -0.3 9 0.15 > 1 > 2 1 8 hydrophobe 6 1 2 3 4 5 6 rings > 8 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00001D4D00000001 > 212564 > 10148 > 10857977 72 18340475781100906080 12897270 3 18411982472774412612 14325111 11 18410293571337682656 14390081 3 18413103970371620168 16714656 1 18411983563363789791 16945 1 18411976970610076465 18185500 45 18334853943677656834 20645464 45 17774705542026768650 21040471 1 18195804076832502193 23235685 24 18340201899753156841 23402655 69 18124013652343667565 23552423 10 18261675857376676578 2748010 2 18051122893871820231 29004967 10 16128656349216716762 369184 2 15574712504054599536 5084963 1 18270115699935594410 > 164.64 3.44 1.39 0.63 2 0.04 0 0.18 -0.26 -0.5 0.01 0.03 0 -0.07 > 337893 > 909 > 2 5 10 $$$$ 7547 Mrv0541 06191410013D 28 29 0 0 0 0 999 V2000 -5.8228 1.9070 -0.0017 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.4305 -1.2715 -0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1660 -0.6268 -0.0017 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3646 -1.2567 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8671 0.7312 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4410 0.8245 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2039 0.2674 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7932 0.4817 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2407 1.1859 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4475 -1.0961 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3121 -0.0310 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7662 1.4813 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1725 -0.8607 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5583 0.7280 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7651 -1.5540 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8205 -0.6419 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1184 1.1386 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5247 -1.2033 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4976 -0.2037 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7558 1.7420 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2433 1.8221 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0290 2.2527 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6900 -1.8652 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4849 2.5314 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4819 -1.6917 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9527 -2.6250 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8655 1.9281 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8070 -2.2531 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 16 1 0 0 0 0 3 19 1 0 0 0 0 4 11 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 22 1 0 0 0 0 10 15 2 0 0 0 0 10 23 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 13 18 2 0 0 0 0 13 25 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 M END > 485 > 315.582 > C13H9Cl3N2O > 7547 > 6 > 1 7 4 9 3 8 2 10 5 6 > 28 1 -0.18 10 -0.15 11 0.69 12 -0.15 13 -0.15 14 0.18 15 -0.15 16 0.18 17 -0.15 18 -0.15 19 0.18 2 -0.18 20 0.37 21 0.37 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.18 4 -0.57 5 -0.55 6 -0.55 7 0.12 8 0.12 9 -0.15 > 4 > 5 1 4 acceptor 1 5 donor 1 6 donor 6 7 9 10 14 15 16 rings 6 8 12 13 17 18 19 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00001D7B00000001 > 556657 > 2542 > 10595046 47 18410292535944557256 11315181 36 18059859467295451289 11524674 6 16845574240396903271 11719270 70 18202280274231956622 12091667 2 18259988167389282017 12107183 9 17689716363726754432 12166972 35 18336267924274386476 12236239 1 18333732416047534552 12516196 113 17989486329392610680 13073987 5 18411418397254736281 13167823 11 18410290324152730186 13288520 33 18411418432437355215 13533116 47 13901638390172554084 1420 363 18187650227734887955 14251764 18 18334294279975486770 14341114 176 18411142454169775681 14933364 13 18410577288066009608 15183329 4 18334008367748972305 15196674 1 18410856568250823171 15778101 99 18340208493229894609 17834072 33 18412262861055812500 17844677 252 18411706499377079593 18681886 176 18341326769163105000 19489759 90 17967813851708284529 200 152 18202845460976433531 20281389 69 18408885144219251745 20645477 70 18341614785412359334 21150785 3 16008752441555029670 21236236 1 18412262835971849877 21267235 1 18410017649474234331 21315 [...truncated...] > 380.79 18.39 1.7 0.61 6.23 0.18 0 -1.04 -0.01 -1.44 0 -0.02 0 0 > 786845 > 2199 > 2 5 10 $$$$ 75607 Mrv0541 06191410013D 28 29 0 0 0 0 999 V2000 -0.3916 -1.5529 0.0198 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6426 0.3672 0.0121 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8521 0.8133 -0.0573 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3193 0.4619 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 -0.4019 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5313 -0.2022 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9939 0.2476 -1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9668 0.3589 1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0565 1.0893 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3876 -1.3027 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3500 -0.0775 -1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3229 0.0336 1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4383 1.2808 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7693 -1.1114 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2947 0.1804 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0144 -0.1845 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6453 1.3829 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6302 1.4626 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4847 0.3261 -2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4365 0.5245 2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 1.9750 -0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0034 -2.3189 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8884 -0.2481 -2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8403 -0.0505 2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8355 2.2920 -0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4315 -1.9723 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0702 -0.4380 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8287 1.3216 -0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 15 1 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 8 12 2 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 10 14 2 0 0 0 0 10 22 1 0 0 0 0 11 16 2 0 0 0 0 11 23 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 16 27 1 0 0 0 0 M END > 486 > 212.2439 > C14H12O2 > 75607 > 6 > 1 12 15 10 5 19 3 4 21 8 18 20 16 6 7 14 13 11 9 2 17 > 26 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 -0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 3 0.2 4 -0.14 5 0.42 6 0.09 7 -0.15 8 -0.15 9 -0.15 > 3 > 4 1 1 acceptor 1 2 donor 6 4 7 8 11 12 16 rings 6 6 9 10 13 14 15 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 0001275700000001 > 433296 > 20297 > 10 15 17749946782717759488 10912923 1 17704070689801285083 11471102 20 18409446982060453710 11615757 297 18343581841430769617 12107183 9 17053603811424377339 12236239 1 17775567533014477201 12500047 106 16153425056234934331 12815109 37 8574715689188294456 13167823 11 17489587844179857022 13583140 156 17167857586507764635 13760787 19 16056880208559357151 13760787 5 18342457032224015605 14123238 8 18130787858496231398 14386348 63 17748830713220300433 14573314 32 16515681109067287978 17834072 33 17846213388397683116 18186145 218 18342739606775592678 19489759 90 15936405641751966229 200 152 18341889684698836737 20279233 1 17530969072561353163 204376 136 18335423490685312890 20645477 70 18261386690166422754 21033648 29 18114165454455935085 21065201 7 16081365237351322737 21267235 1 18411707560792748638 22646028 1 17988921158787908359 22854114 59 18260831496596299257 23402539 116 17632294562176636736 23402655 69 18342734083363435965 23536379 177 16128661834296018790 2355757 [...truncated...] > 317.53 11.37 1.18 0.98 1.25 0.15 -0.01 -0.44 -0.1 1.01 0 -1.37 -0.05 -0.09 > 683631 > 1745 > 2 5 10 $$$$ 7563 Mrv0541 06191410013D 26 27 0 0 0 0 999 V2000 4.4941 0.0001 1.1618 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4597 -0.0007 -1.5381 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8711 -0.0003 -0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6432 -0.0004 -0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4621 -1.2081 -0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 1.2079 -0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1966 1.2078 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1971 -1.2082 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6867 -1.2078 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6868 1.2082 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2993 0.0003 0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3037 1.2083 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3042 -1.2077 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8574 0.0007 1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5067 -0.8659 -2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5068 0.8639 -2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9935 -2.1538 -0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9933 2.1534 -0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7760 2.1563 -0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7769 -2.1570 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1534 -2.1556 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 2.1526 0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7347 2.1490 0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7356 -2.1479 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7194 0.0010 1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7705 -0.9202 1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 6 10 2 0 0 0 0 6 18 1 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 8 13 2 0 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 12 14 2 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 M END > 487 > 184.2338 > C13H12O > 7563 > 6 > 1 2 3 > 24 1 -0.53 10 -0.15 11 0.08 12 -0.15 13 -0.15 14 -0.15 17 0.15 18 0.15 19 0.15 2 0.29 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.45 3 -0.14 4 -0.14 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > 2 > 3 1 1 donor 6 3 5 6 9 10 11 rings 6 4 7 8 12 13 14 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00001D8B00000001 > 358724 > 15223 > 10465860 71 11386362634354767518 10498660 4 13470412115385697795 10799339 124 18412266103592623291 10871710 139 8444215817887730911 11127187 94 11891333175428261969 11471102 22 18407761443314097826 11543360 7 9151164355263836626 12251169 10 18410294717946212311 12382932 28 18411417284815988813 12507560 40 18201442428267860711 12696612 119 18409735087876157364 12707595 3 14345798274668624261 13675066 3 17989202647087344778 13693222 15 18114464547540876877 13705890 14 12396303651544529142 13764800 53 15697726994826425191 14144814 61 18410578379092892615 15239191 94 16298390149371297858 15375462 189 17676481718694490154 15653759 3 18333734593680447089 15775835 57 16774074063956220207 18186145 218 14117530851854216284 19050596 39 18410015472094445041 19862831 5 7997972370764882141 200 152 18270664468334513103 20279233 1 17895185584980849415 20281407 28 16950561056239457558 20281475 54 17749391442797286710 20361792 2 15647058187461396655 20671657 53 12757147970138350558 20 [...truncated...] > 282.24 7.46 1.46 1.14 1 0 -0.11 0 3.66 -0.24 0.03 -0.03 0 0 > 607542 > 1556 > 2 5 10 $$$$ 75767 Mrv0541 06191410013D 36 36 0 0 0 0 999 V2000 -0.2209 -1.0734 -1.7600 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4077 1.6133 0.5851 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2505 -0.4894 0.3283 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7688 -0.5874 0.1667 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6014 -1.8770 0.3225 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4230 0.7946 0.2057 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0846 -1.8133 0.5168 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9428 0.6939 0.0775 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6381 -1.0798 -0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 2.0630 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9065 -0.3632 -0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7028 -0.8459 0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2348 0.7548 -1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8896 -0.1756 1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4216 1.4253 -0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2491 0.9601 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8429 0.1273 -0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0141 0.0187 1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0071 -1.0810 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1828 -1.2113 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8326 -2.3846 -0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 -2.4854 1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0247 1.4141 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1675 1.2945 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3176 -2.8317 0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1177 -1.3203 1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3436 0.0621 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2052 0.2168 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3843 2.5524 1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2439 2.7115 -0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6861 1.9675 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4551 -1.7370 1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5973 1.1307 -1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5278 -0.5504 1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6958 2.3099 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8540 1.1550 1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 16 1 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 15 2 0 0 0 0 13 33 1 0 0 0 0 14 16 2 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 M END > 488 > 220.3074 > C14H20O2 > 75767 > 8 > 1 93 7 38 125 31 40 2 18 107 57 78 116 66 14 59 122 94 80 88 105 91 4 120 44 58 76 5 101 54 11 126 36 45 17 117 8 67 81 25 16 74 70 19 55 21 112 87 114 102 15 92 33 99 79 39 9 6 43 3 109 53 28 85 121 50 103 13 77 52 27 47 10 84 106 64 115 86 68 72 83 62 108 61 22 124 111 113 35 119 56 60 104 26 23 12 110 75 118 30 46 34 42 65 98 24 51 48 82 96 97 69 63 37 89 20 32 90 123 71 49 41 100 73 29 95 > 15 1 -0.57 11 0.09 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 2 -0.53 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 7 0.06 9 0.42 > 7 > 6 1 1 acceptor 1 10 hydrophobe 1 2 donor 3 3 5 7 hydrophobe 3 4 6 8 hydrophobe 6 11 12 13 14 15 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 000127F700000001 > 233354 > 30458 > 100836 57 18410576202082582640 10753850 27 9871750182921796396 10803635 8 12967135986392465920 12251169 10 17167868543096242383 12555020 224 10735870660621319661 12596602 18 16370438973777590992 12633257 1 15791738524672139072 12892183 10 16950840289174622467 13288520 33 9583523117889143995 14123255 352 18409444800185516284 1420 369 11169908364769781024 14341114 328 16443073802608087868 14848160 23 8718830864790705060 15183329 4 17203337689445391092 15501527 16 18408603691012419344 15778101 99 18411139173479295874 17870717 6 12751240315405005233 1798214 20 10879993545325575204 193927 3 8141802841506662296 19784866 240 9583518741391309370 20281389 69 18409445925783641104 20325693 3 15339114650418981781 20374829 77 11023832760288473378 20526848 3 18343588425473619072 20621476 66 18335704996829399756 20645477 56 18410292549462689286 21637258 2 11530485557577026849 21756936 100 18338229475120435666 23198884 109 16558754529104990240 23402655 69 18131630106500429998 2340332 [...truncated...] > 317.53 13.72 1.97 1.04 17.63 0.06 -0.26 11.08 2.97 0.61 0.08 -0.75 -0.1 0.21 > 634212 > 188 > 2 5 10 $$$$ 76302 Mrv0541 06191410013D 30 31 0 0 0 0 999 V2000 -0.2206 -2.4792 -1.7811 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3966 -3.2582 0.7380 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4782 -3.2581 0.4575 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6821 2.1310 -0.4443 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7133 2.1053 -0.3285 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -0.8632 0.5461 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2402 -0.0716 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 -0.0479 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0117 -2.3507 -0.0050 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0666 0.3020 1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7476 0.7418 1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5703 0.2950 -1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9044 -0.1657 -0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2232 1.0422 1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9139 1.4758 1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7269 1.0354 -1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0707 0.5682 -1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5533 1.4090 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5756 1.3889 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0211 -1.0317 1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8265 0.0262 2.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2371 0.8162 2.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9292 0.0757 -1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5512 -0.7527 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8588 1.3270 1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2963 2.1121 1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9726 1.3288 -2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5785 0.5026 -2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1322 2.3007 0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9168 2.6167 0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 9 1 0 0 0 0 3 9 1 0 0 0 0 4 18 1 0 0 0 0 4 29 1 0 0 0 0 5 19 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 12 16 2 0 0 0 0 12 23 1 0 0 0 0 13 17 2 0 0 0 0 13 24 1 0 0 0 0 14 18 2 0 0 0 0 14 25 1 0 0 0 0 15 19 2 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 28 1 0 0 0 0 M END > 489 > 317.595 > C14H11Cl3O2 > 76302 > 6 > 1 2 > 29 1 -0.29 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.29 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.29 30 0.45 4 -0.53 5 -0.53 6 0.29 7 -0.14 8 -0.14 9 0.87 > 3 > 4 1 4 donor 1 5 donor 6 7 10 12 14 16 18 rings 6 8 11 13 15 17 19 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00012A0E00000001 > 616194 > 20297 > 10165383 225 18120407356138525364 10498660 4 18411978057517150261 12138202 97 18130227185123474958 12173636 292 18192711365603983388 12251169 10 14923943452989999616 12363563 72 9943806690006164940 12500047 106 18340487889225779288 12532896 13 18410574024086069574 12633257 1 15213303044810954764 12730499 353 18337963281705845265 12788726 201 17978215381472348806 13134695 92 17831288402930340790 13294875 104 18201423758625423514 13583140 156 16660916794076333401 13681431 1 17693098461415093767 14142880 1 18263072391598848661 14787075 74 18058444490804905097 14955137 171 18055067658167475154 15309172 13 18335424568906649105 16752209 62 18123452037296678906 16945 1 18334295348821034762 17134986 127 18410292501832836260 17357779 13 17697307778863771191 1741750 31 18411416254345721280 1813 80 17338437783257604486 18186145 218 18202012009809295820 18219364 16 18339655519667805385 18222031 100 11602545316262881977 18785283 64 18189057494996429994 19765921 60 1827264132983189 [...truncated...] > 384.88 6.7 3.38 1.46 0.17 3.52 0.19 -7.43 0.59 0.03 -0.13 -0.18 0.14 0.32 > 795624 > 2188 > 2 5 10 $$$$ 7637 Mrv0541 06191410013D 28 29 0 0 0 0 999 V2000 5.5866 0.1565 0.0256 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0495 -0.3589 -0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8578 0.7864 -0.1067 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2919 0.3813 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4182 -0.2311 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9824 0.0803 -1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9427 0.3027 1.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0371 1.0367 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2593 -1.3633 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3235 -0.2988 -1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2838 -0.0766 1.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4258 1.1659 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6481 -1.2342 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2316 0.0305 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9742 -0.3774 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 1.3315 -1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6564 1.4905 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3465 -1.2911 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4863 0.1354 -2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4156 0.5323 2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4524 1.9502 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 -2.3581 0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8609 -0.5337 -2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7904 -0.1384 2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8686 2.1566 -0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2704 -2.1223 0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0183 -0.6730 0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8158 1.0998 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 19 1 0 0 0 0 7 11 2 0 0 0 0 7 20 1 0 0 0 0 8 12 1 0 0 0 0 8 21 1 0 0 0 0 9 13 2 0 0 0 0 9 22 1 0 0 0 0 10 15 2 0 0 0 0 10 23 1 0 0 0 0 11 15 1 0 0 0 0 11 24 1 0 0 0 0 12 14 2 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 15 27 1 0 0 0 0 M END > 490 > 199.2484 > C13H13NO > 7637 > 6 > 1 9 5 8 7 4 2 6 3 > 26 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.08 15 -0.15 18 0.4 19 0.15 2 -0.87 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 3 0.51 4 -0.14 5 0.1 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > 3 > 5 1 1 donor 1 2 cation 1 2 donor 6 4 6 7 10 11 15 rings 6 5 8 9 12 13 14 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00001DD500000001 > 473725 > 25371 > 10680689 15 15936414437992850441 10912923 1 17775565342480975082 11287383 113 17312826004365618036 11401426 45 12901546849172300638 11471102 20 18408322190265774924 11615757 297 18272369775997738889 12107183 9 17125379930517275635 12236239 1 17847062181309516104 13167823 11 17918274246684745631 14123238 8 18272652350596684594 1420 363 18186525393064356594 14251718 22 15791737420606964236 14252887 29 18342181025310449894 14386348 63 17676209073980577251 15242439 84 17240479208646746205 15375358 24 17530683208143961715 15961568 22 15430608380131030308 17834072 33 17917990611249664676 19050596 39 17846780706580686427 19489759 90 15646768990112212957 1986462 14 16225766307319760197 200 152 18411978057621976145 20279233 1 17458347429047872107 20432913 95 18408889524974701675 20645477 56 15936401209799365461 20645477 70 18188484675466956418 21065201 7 16009025073093669353 22646028 1 18131630080081799271 23402539 116 17561361772818308949 23402655 69 18411976927692266612 2353 [...truncated...] > 297.84 11.78 1.09 1.01 1.18 0.08 -0.01 0.88 -0.22 1.02 0 -1.44 0 -0.18 > 633814 > 1659 > 2 5 10 $$$$ 7638 Mrv0541 06191410013D 27 28 0 0 0 0 999 V2000 0.0283 -0.4458 -0.0086 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4979 0.2353 0.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2078 0.3639 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7635 0.7332 -0.0842 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3880 -0.2768 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9004 0.1018 -1.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8659 0.2800 1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9222 1.0052 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2199 -1.3886 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2510 -0.2439 -1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2164 -0.0658 1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9090 -0.3277 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3064 1.1777 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6041 -1.2159 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1472 0.0674 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5546 1.4013 0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 1.2723 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3988 0.1611 -2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3374 0.4790 2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3329 1.9130 -0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8009 -2.3894 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7901 -0.4485 -2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7289 -0.1319 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 2.1821 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2541 -2.0848 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9605 -0.5972 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6974 1.1860 -0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 15 1 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 7 11 2 0 0 0 0 7 19 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 9 14 2 0 0 0 0 9 21 1 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 26 1 0 0 0 0 13 15 2 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 M END > 491 > 200.2332 > C13H12O2 > 7638 > 6 > 1 12 8 9 7 11 5 14 6 2 4 10 3 13 > 25 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.08 18 0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.45 3 -0.14 4 0.42 5 0.08 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > 3 > 4 1 1 acceptor 1 2 donor 6 3 6 7 10 11 12 rings 6 5 8 9 13 14 15 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00001DD600000001 > 463268 > 20297 > 10912923 1 17703789223435601546 11287383 113 17312826004376180532 11401426 45 12829207784468453582 11471102 20 18408603665226628844 11615757 297 18272369776008268897 12107183 9 17053603811456071339 12236239 1 17775286062227199809 13167823 11 17775284954210222103 13675066 3 12751231519364613671 14123238 8 18201720656470854546 14251718 22 15864076489647976588 14252887 29 18341899550328470950 14386348 63 17676490544662327099 15375358 24 17603304851599459475 17834072 33 17846495967165164556 19050596 39 17846780706585987171 19489759 90 15647049369803762853 1986462 14 16225766307319766687 200 152 18412539908084855689 20279233 1 17530687597568876715 20645477 56 15864343615756149773 20645477 70 18189046521539949058 21065201 7 16081082667121028313 22485316 2 18186801370519832219 22646028 1 18060134332180174071 22854114 59 18334859419776718592 23402539 116 17346596365593366165 23402655 69 18340482283570843220 23536379 177 16056604244706051950 23557571 272 16805316669827410277 2 [...truncated...] > 296.95 11.36 1.09 1.01 0.97 0.1 -0.01 0.64 -0.16 1.04 0 -1.42 0 -0.15 > 636216 > 1647 > 2 5 10 $$$$ 76739 Mrv0541 06191410013D 51 52 0 0 0 0 999 V2000 -4.6611 -0.3764 -0.4478 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6758 -0.3611 0.4487 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6184 -2.0281 0.8209 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6386 -2.0152 -0.8214 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 2.7675 0.0019 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2914 1.8949 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 1.9403 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0664 3.7394 1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0526 3.7369 -1.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2419 2.0492 0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2484 2.0574 -0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3719 1.0465 -1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3817 1.0502 1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3950 1.2723 0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4041 1.2844 -0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5251 0.2698 -1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 0.2772 1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5367 0.3826 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5488 0.3943 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5898 -1.6163 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6086 -1.6006 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8455 -2.4096 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8670 -2.3899 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8567 -3.7558 0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8827 -3.7354 -0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9033 -1.9485 -0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9231 -1.9258 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1220 3.2124 2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9119 4.4354 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8415 4.3559 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 4.2957 -1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0255 3.2073 -2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7573 4.4757 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1889 2.7166 1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1874 2.7338 -1.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5907 0.9448 -1.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6067 0.9385 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1797 1.3638 1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1887 1.3803 -1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6287 -0.4221 -2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6439 -0.4147 2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7015 -3.6525 1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8066 -4.2802 0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0616 -4.3888 0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7271 -3.6317 -1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0897 -4.3716 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8343 -4.2568 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9157 -0.9790 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8061 -2.5441 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9323 -0.9568 1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8281 -2.5185 0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 20 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 20 2 0 0 0 0 4 21 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 12 16 2 0 0 0 0 12 36 1 0 0 0 0 13 17 2 0 0 0 0 13 37 1 0 0 0 0 14 18 2 0 0 0 0 14 38 1 0 0 0 0 15 19 2 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 26 2 0 0 0 0 23 25 1 0 0 0 0 23 27 2 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 492 > 364.4343 > C23H24O4 > 76739 > 1 > 1 10 2 7 12 15 9 13 4 8 6 14 5 11 3 > 37 1 -0.23 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.23 20 0.71 21 0.71 22 -0.12 23 -0.12 24 0.14 25 0.14 26 -0.3 27 -0.3 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 48 0.15 49 0.15 5 0.29 50 0.15 51 0.15 6 -0.14 7 -0.14 > 8 > 5 1 3 acceptor 1 4 acceptor 3 5 8 9 hydrophobe 6 6 10 12 14 16 18 rings 6 7 11 13 15 17 19 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00012BC300000001 > 1029016 > 25371 > 10042902 136 18409733920003547252 10319688 140 18120096331797582332 11197282 1 18410577287987479466 11315621 136 18334013904410313486 117089 54 18411146830731693351 11796584 16 18114728387640638333 11828532 37 17970074537736674051 12107183 9 18341907264490947681 12623949 98 18202570575159985366 12717326 120 18194964046984600218 13533116 47 18195527232737846057 13631057 29 18337108961250178034 13690498 29 17894910698805795885 13911852 28 18413106191027915959 13955234 65 17838899592244345753 13965767 371 12031797937334014536 14251740 57 18410852196317046416 14251764 30 18410855464423447395 14251764 75 8430325657724086567 14420673 8 18410858733653104523 14429380 30 18409168796770787586 14866123 147 18340493253830096377 14950920 106 15984521391401363330 15475509 35 18054230105553398609 15510800 12 18338785775763090054 15519825 34 14763768858994218447 15728490 83 18265903449278533731 15803439 3 16740277069542130917 16120349 21 18339931424862950833 17492 89 1841141952678933 [...truncated...] > 532.17 16.21 5.07 1.19 0.45 0.8 0 26.01 0 -0.12 0 0 -0.45 0.77 > 1130426 > 2952 > 2 5 10 $$$$ 7705 Mrv0541 06191410013D 24 24 0 0 0 0 999 V2000 1.9517 -0.0250 0.2168 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9430 -0.0336 -0.9340 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3880 -0.0089 -0.3057 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4775 -0.0136 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3948 0.0408 0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1302 -1.2125 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1096 1.2032 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4447 -1.1943 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4240 1.2213 0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0916 0.0226 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8013 -0.9063 0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 0.8544 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0979 -0.9187 -1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1104 0.8310 -1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 -0.9027 -0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5389 0.8616 -0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2918 -0.8318 1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2579 0.9420 1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4149 0.0499 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6344 -2.1654 -0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5976 2.1421 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9643 -2.1276 0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9277 2.1688 0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1149 0.0368 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 7 9 2 0 0 0 0 7 21 1 0 0 0 0 8 10 2 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 M END > 493 > 134.2182 > C10H14 > 7705 > 6 > 1 4 5 2 3 > 12 10 -0.15 2 0.14 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 4 -0.14 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > 3 > 2 1 5 hydrophobe 6 4 6 7 8 9 10 rings > 10 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00001E1900000001 > 151206 > 10148 > 10857977 72 18342179989875067905 12251169 10 18409730672929169676 13024252 1 14562529570488215181 14325111 11 18412829053725412086 15219456 202 17916876715987521758 20645464 45 17989211438347407599 20871998 184 18200882880261393175 21119208 17 10664102255252229304 22485316 2 15213017163513718392 23402539 116 18271798030599934261 23403322 49 12613020666255288416 23552423 10 17683259314521451749 369184 2 18413389826130394783 75552 356 18408888455385355031 > 205.8 6.58 1.2 0.85 7.07 0.01 -0.02 0.07 1.98 -1.04 0.02 0.3 0 0.03 > 409121 > 1188 > 2 5 10 $$$$ 7808 Mrv0541 06191410013D 13 13 0 0 0 0 999 V2000 -3.2187 0.0000 0.0001 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8219 0.0000 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4611 0.0000 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7636 -1.2079 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7636 1.2080 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6313 -1.2080 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6313 1.2079 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3288 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3013 -2.1521 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2951 2.1558 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1595 -2.1580 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1596 2.1579 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1371 0.9202 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 M END > 494 > 173.007 > C6H5BrO > 7808 > 4 > 1 > 13 1 -0.11 10 0.15 11 0.15 12 0.15 13 0.45 2 -0.53 3 0.08 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 0.11 9 0.15 > 0 > 3 1 1 hydrophobe 1 2 donor 6 3 4 5 6 7 8 rings > 8 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00001E8000000001 > 162285 > 15223 > 14325111 11 18410855490551745921 16714656 1 18410857663609908518 16945 1 18410575089063541255 21040471 1 18194683893600983489 23235685 24 18410570695243523125 23402655 69 18195509425909432621 23552423 10 18045228137041686398 2748010 2 18122627424781099229 29004967 10 18334019375950618521 5084963 1 18272652346212098593 > 164.71 3.69 1.35 0.62 1.48 0 0 0 0 -0.12 0 0.09 0 0 > 327053 > 1015 > 2 5 10 $$$$ 7809 Mrv0541 06191410013D 18 18 0 0 0 0 999 V2000 1.3949 0.0000 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3949 0.0000 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6974 1.2079 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6974 -1.2079 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 0.0000 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8862 0.0000 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2295 2.1556 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2296 2.1556 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2295 -2.1556 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2295 -2.1556 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2812 -0.8801 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2813 0.8808 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2621 -0.0006 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2815 -0.8803 0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2816 0.8805 0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2614 -0.0003 -1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 M END > 495 > 106.165 > C8H10 > 7809 > 4 > 1 > 12 1 -0.14 10 0.15 11 0.15 12 0.15 2 -0.14 3 -0.15 4 -0.15 5 -0.15 6 -0.15 7 0.14 8 0.14 9 0.15 > 0 > 1 6 1 2 3 4 5 6 rings > 8 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00001E8100000001 > 183608 > 5074 > 10857977 72 18409441518292367291 14325111 11 18410856559639887008 15310529 11 16588297285219127028 16714656 1 18410857663646825286 16945 1 18410855464423129094 18185500 45 18410852178794357127 21040471 1 18338516459875210951 23235685 24 18410852165888310725 23402655 69 18195509417314275261 23552423 10 18260831548505399326 2748010 2 18122343750733660262 29004967 10 18333739004664464905 5084963 1 18343864419966090521 > 164.64 3.43 1.35 0.62 0 0 0 0 0 0 0 0 0 0 > 336136 > 91 > 2 5 10 $$$$ 7835 Mrv0541 06191410013D 10 10 0 0 1 0 999 V2000 -2.3599 0.2164 -0.1677 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2249 0.8154 0.2149 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2938 -0.0649 -0.4189 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6843 -0.5081 -0.0881 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8431 -0.4588 0.4598 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0540 0.0749 -1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8334 -1.1886 0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3936 -0.6158 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7171 -0.1107 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9524 -1.5471 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 M END > 496 > 92.524 > C3H5ClO > 7835 > 4 > 3 2 6 5 1 4 > 8 1 -0.29 2 -0.3 3 -0.05 4 -0.05 5 0.38 6 0.1 7 0.1 8 0.1 > 16 > 1 1 2 acceptor > 5 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00001E9B00000003 > 57821 > 5074 > 139733 1 8862649188542071774 16714656 1 16660650622062525015 20096714 4 18341051912251033657 21040471 1 17748827418901334523 24536 1 17386571400186255615 29004967 10 18343024363133827538 5460574 1 10159699088301872895 > 98.9 2.84 0.81 0.7 1.19 0.02 0.02 0.12 0.13 -0.11 -0.05 0.04 -0.02 0.12 > 171641 > 678 > 2 5 10 $$$$ 7839 Mrv0541 06191410013D 8 7 0 0 0 0 999 V2000 2.3064 -0.1219 0.0140 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.3065 0.1218 0.0140 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4894 0.5743 -0.0140 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4893 -0.5742 -0.0140 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4037 1.1943 -0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3867 1.2098 0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3865 -1.2098 0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4036 -1.1941 -0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 M END > 497 > 187.861 > C2H4Br2 > 7839 > 4 > 1 3 2 > 4 1 -0.23 2 -0.23 3 0.23 4 0.23 > 1 > 2 1 1 hydrophobe 1 2 hydrophobe > 4 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00001E9F00000001 > 6827 > 10149 > 139733 1 9439406830544142820 16714656 1 18260266339056107149 20096714 4 18337390542946865129 29004967 10 16588026805390427168 5460574 1 9223234043850522627 > 94.2 3.78 0.83 0.68 0 0 0 0 -0.04 0 0 0 0 0 > 131782 > 742 > 2 5 10 $$$$ 785 Mrv0541 06191410013D 14 14 0 0 0 0 999 V2000 2.7558 0.0000 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7561 -0.0001 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3948 0.0000 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6976 -1.2080 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6973 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6974 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 1.2079 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2354 -2.1522 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2288 -2.1559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2289 2.1559 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2353 2.1521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0709 0.9202 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0710 -0.9203 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M END > 498 > 110.1106 > C6H6O2 > 785 > 4 > 1 > 14 1 -0.53 10 0.15 11 0.15 12 0.15 13 0.45 14 0.45 2 -0.53 3 0.08 4 0.08 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.15 > 0 > 3 1 1 donor 1 2 donor 6 3 4 5 6 7 8 rings > 8 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0000031100000001 > 172898 > 15223 > 16714656 1 18410858763158453070 18185500 45 18410852178794357127 20096714 4 18338799017194314155 21040471 1 18338517542185870531 23235685 24 18410853265399964484 23402655 69 18195508317802667005 23552423 10 18045228141510753006 29004967 10 18261399935618171313 5084963 1 18343864419966084017 > 152.9 2.84 1.38 0.59 0 0 0 0 0 0 0 0 0 0 > 319077 > 866 > 2 5 10 $$$$ 7904 Mrv0541 06191410013D 12 11 0 0 0 0 999 V2000 -0.1888 0.6729 -0.2003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9594 -1.3405 0.0251 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1173 0.7621 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9140 -0.1173 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3603 -0.0348 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4416 0.0576 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9742 1.4194 1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2848 1.3468 -0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 0.1394 0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3145 -0.6761 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3281 -0.5274 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 0.7161 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > 499 > 86.0892 > C4H6O2 > 7904 > 4 > 1 7 3 8 9 4 6 5 10 2 > 9 1 -0.23 10 0.15 11 0.15 12 0.15 2 -0.57 3 0.06 4 0.66 5 -0.07 6 -0.3 > 2 > 1 1 2 acceptor > 6 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00001EE000000001 > 116484 > 5074 > 139733 1 10447632600556278951 14390081 3 17846777433710436825 20096714 4 18202279246906012792 21040471 1 18339079418629543982 24536 1 18189883245471925813 29004967 10 18186525401432667217 5460574 1 9151179748627150317 > 111.74 3.13 0.99 0.65 0.83 0.25 0.01 -0.5 0.41 -0.4 0.02 0.11 -0.02 0.01 > 202112 > 714 > 2 5 10 $$$$ 7929 Mrv0541 06191410013D 18 18 0 0 0 0 999 V2000 -1.2079 -0.3369 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -0.3365 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -1.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2082 1.0580 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 1.0583 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4997 -1.0822 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 -1.0820 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 -2.1217 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1426 1.6128 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 1.6135 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 2.8417 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2905 -0.5045 -0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8097 -1.2975 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4088 -2.0276 -0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4107 -2.0252 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2925 -0.5025 -0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8061 -1.3014 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 M END > 500 > 106.165 > C8H10 > 7929 > 4 > 1 > 12 1 -0.14 10 0.15 11 0.15 12 0.15 2 -0.14 3 -0.15 4 -0.15 5 -0.15 6 -0.15 7 0.14 8 0.14 9 0.15 > 0 > 1 6 1 2 3 4 5 6 rings > 8 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00001EF900000001 > 183641 > 5074 > 10857977 72 18340472409746893970 14128692 85 18411144644787511742 18185500 45 18410012126125121195 21040471 1 17041479990573336805 23552423 10 18260272906356638158 241688 4 18409166580203373992 2748010 2 18410851066382048828 29004967 10 18263645241488758283 > 164.64 2.91 1.74 0.62 0 0.51 0 -1.43 0 0 0 0 0 0 > 336122 > 914 > 2 5 10 $$$$ 7933 Mrv0541 06191410013D 13 13 0 0 0 0 999 V2000 2.7478 -0.9696 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3353 -1.2050 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 -0.4309 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0448 -1.0278 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3295 0.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 -0.2344 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1822 1.7526 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0785 1.1558 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1319 -2.1119 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3088 1.4301 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2707 2.8351 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9636 1.7867 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0717 -2.1413 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M END > 501 > 128.556 > C6H5ClO > 7933 > 4 > 1 > 13 1 -0.18 10 0.15 11 0.15 12 0.15 13 0.45 2 -0.53 3 0.08 4 -0.15 5 -0.15 6 0.18 7 -0.15 8 -0.15 9 0.15 > 0 > 2 1 2 donor 6 3 4 5 6 7 8 rings > 8 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00001EFD00000001 > 1605 > 10148 > 10857977 72 18340753889102941962 14128692 85 18410019853077118574 16714656 1 18194405485373327524 18185500 45 18335420119220076290 21040471 1 17762055445705590820 23552423 10 18260271828393628422 241688 4 18409166597399086920 2748010 2 18410568509094775988 29004967 10 18191587664593769777 > 160.64 2.92 1.71 0.61 1.34 0.39 0 -1.2 0 -0.44 0 0.04 0.01 0 > 324494 > 951 > 2 5 10 $$$$ 7955 Mrv0541 06191410013D 15 15 0 0 0 0 999 V2000 0.3546 -1.3392 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9824 0.9768 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 0.3625 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6132 -0.7083 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9200 -1.9088 -0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 2.6171 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2506 -0.3389 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9189 -0.9135 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3318 1.2525 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3232 0.0109 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8628 -1.6877 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8929 -1.6352 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6522 -2.8832 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0302 3.3229 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6709 2.8724 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 2 7 1 0 0 0 0 2 9 2 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 M END > 502 > 126.1199 > C3H6N6 > 7955 > 4 > 1 > 15 1 -0.62 10 0.4 11 0.4 12 0.4 13 0.4 14 0.4 15 0.4 2 -0.62 3 -0.62 4 -0.9 5 -0.9 6 -0.9 7 0.72 8 0.72 9 0.72 > 0 > 7 1 4 donor 1 5 donor 1 6 donor 4 1 2 4 7 cation 4 1 3 5 8 cation 4 2 3 6 9 cation 6 1 2 3 7 8 9 rings > 9 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 00001F1300000001 > 302112 > 35652 > 18185500 45 18267306627946642878 21040471 1 17906170655324686048 23552423 10 18260271849958317614 23552449 1 18411133632443904862 241688 4 18410856598294495648 2748010 2 18339639065505207916 29004967 10 18048315844791411867 > 155.33 2.28 2.28 0.55 0.82 1.27 0 -1.27 0 -0.82 0 0 0 0 > 320256 > 784 > 2 5 10 $$$$ 79688 Mrv0541 06191410013D 23 24 0 0 0 0 999 V2000 0.2921 2.5712 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4776 -0.2860 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3247 -0.1658 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1222 -0.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 1.0216 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9909 -1.3935 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8197 -0.1725 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8197 -0.1728 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4547 0.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3851 -1.4336 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1171 -0.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2146 -0.1769 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2145 -0.1770 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9119 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4386 -2.3307 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2917 -0.1703 2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2916 -0.1708 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0293 1.9051 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8956 -2.3929 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7577 -0.1783 2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7577 -0.1786 -2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9980 -0.1825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8200 0.6244 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 11 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 15 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 13 2 0 0 0 0 8 17 1 0 0 0 0 9 11 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > 503 > 204.652 > C12H9ClO > 79688 > 4 > 1 2 3 > 21 1 -0.18 10 -0.15 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.45 5 0.18 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > 1 > 3 1 2 donor 6 3 5 6 9 10 11 rings 6 4 7 8 12 13 14 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0001374800000001 > 424272 > 15223 > 10219947 1 18412265042846503286 10465860 250 17676478441639802312 11471102 20 18408882962201428260 11578080 2 17343467125726453041 12032990 46 18335989700803599050 12236239 1 17703791422801676807 124424 183 17821722836346314098 13581323 91 16272208587349726903 14144814 61 18131070433005818259 14993402 34 18202842162394181527 15219456 202 17822293534468333477 15309172 13 18412829092216996631 15375462 478 18059866047348846449 15653759 3 17095241440557690441 15775835 57 17346324782195181971 16945 1 18410856572814828804 17844478 74 17894634746861517981 18175812 5 17676209108176980239 18186145 218 18343301495819337798 19049666 15 17677604272716261747 200 152 18271801337540271959 20201158 50 18113618971380298027 20279233 1 17749109984847406091 20645477 70 18264197028754326655 21061003 4 18334019406010342017 21501502 16 18120653522674255960 21639500 275 18267578194560584229 22112679 90 17274830202667313393 23175994 123 18259990353074143468 232386 152 16558744667728105989 234 [...truncated...] > 284.11 6.54 1.59 1.04 0.43 1.02 0 -1.3 0 0.98 0 -1.05 -0.07 0 > 610081 > 158 > 2 5 10 $$$$ 7971 Mrv0541 06191410013D 12 12 0 0 0 0 999 V2000 -2.3519 -0.0466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1054 -1.1998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9968 -0.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3165 1.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 1.2176 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2462 -1.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 -0.0018 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 2.1452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6252 2.1509 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7194 -2.1476 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8160 -0.0478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6381 -0.9763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 12 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 M END > 504 > 95.0993 > C5H5NO > 7971 > 4 > 1 > 12 1 -0.53 10 0.15 11 0.15 12 0.45 2 -0.62 3 0.08 4 -0.15 5 -0.15 6 0.16 7 0.16 8 0.15 9 0.15 > 0 > 3 1 1 donor 1 2 acceptor 6 2 3 4 5 6 7 rings > 7 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00001F2300000001 > 155998 > 15223 > 18185500 45 18413384341230414919 20096714 4 18339361992901637032 21040471 1 18194682798331646948 23552423 10 17756721732195747358 29004967 10 18334019384382336577 > 133.21 2.16 1.42 0.59 0.68 0.01 0 -0.03 0 -0.27 0 -0.02 -0.02 0 > 275227 > 754 > 2 5 10 $$$$ 8019 Mrv0541 06191410013D 13 12 0 0 0 0 999 V2000 -1.1790 0.4719 0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3670 -0.3250 0.0038 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0268 -0.3622 0.0005 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2147 0.5089 -0.0083 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3758 -0.2936 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0266 -1.0092 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 -1.0100 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2418 1.1753 0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2433 1.1378 -0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4311 -0.9031 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2252 0.3948 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4335 -0.9318 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3409 -0.8488 0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 M END > 505 > 76.0944 > C3H8O2 > 8019 > 4 > 3 8 5 6 4 1 7 2 > 6 1 -0.56 13 0.4 2 -0.68 3 0.28 4 0.28 5 0.28 > 2 > 3 1 1 acceptor 1 2 acceptor 1 2 donor > 5 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00001F5300000003 > 73127 > 15223 > 139733 1 9223231849122338305 16714656 1 18408605872375673375 20096714 4 18410293652746992904 29004967 10 14261356876787730735 5460574 1 9223234043887445890 > 91.16 3.31 0.73 0.58 0.24 0.02 0 -0.35 0 -0.03 0 0.03 0 0 > 151524 > 633 > 2 5 10 $$$$ 8035 Mrv0541 06191410013D 18 17 0 0 0 0 999 V2000 2.1471 1.3100 -0.0364 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1453 -1.3102 -0.0327 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5593 -0.5176 -0.0362 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5594 0.5189 -0.0032 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9500 0.0964 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9499 -0.0964 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1007 -0.8742 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1024 0.8732 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4795 -1.1253 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4674 -1.1864 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4627 1.1403 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4845 1.1743 -0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0817 -1.5243 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0464 -0.3253 0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0259 -1.4701 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0745 1.5164 -0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0476 0.3232 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0384 1.4763 0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 M END > 506 > 114.1424 > C6H10O2 > 8035 > 6 > 1 14 22 2 15 13 17 8 4 11 3 9 5 10 6 20 12 16 18 7 21 19 > 8 1 -0.57 2 -0.57 3 0.06 4 0.06 5 0.45 6 0.45 7 0.06 8 0.06 > 3 > 2 1 1 acceptor 1 2 acceptor > 8 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 00001F6300000001 > 55776 > 10149 > 11062470 55 15339111312828537585 12932764 1 17385714790275558342 14325111 11 18410855485908515072 14390081 3 18341610438536028097 19973954 147 18410013277218827361 23552423 10 18260830431507849750 29004967 10 16487260975657281714 3248919 1 17274831245980037895 5460574 1 9223232944338894853 > 152.9 5.19 1.19 0.59 0 0 0 0 0.1 0 -0.01 0 0 -0.05 > 279535 > 974 > 2 5 10 $$$$ 8058 Mrv0541 06191410013D 20 19 0 0 0 0 999 V2000 0.6558 0.3935 0.0001 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6558 -0.3932 0.0227 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8649 -0.5413 -0.0114 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8650 0.5414 0.0001 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1709 0.2369 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1709 -0.2372 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6840 1.0388 -0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7045 1.0489 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6930 -1.0225 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6952 -1.0642 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8337 -1.2015 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8334 -1.1803 -0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8442 1.1983 0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8234 1.1837 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2485 0.8856 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0222 -0.4510 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2483 0.8607 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2373 -0.8791 -0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2592 -0.8681 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0221 0.4505 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 M END > 507 > 86.1754 > C6H14 > 8058 > 4 > 1 10 12 11 6 5 9 7 8 4 2 3 > 0 > 3 > 3 1 5 hydrophobe 1 6 hydrophobe 4 1 2 3 4 hydrophobe > 6 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00001F7A00000001 > -54594 > 15224 > 11062470 55 16298385764304614469 12932764 1 15769766923204590733 14325111 11 18410575063219962403 14390081 3 18341891891990397064 16714656 1 18410292506074945605 29004967 10 16588030086792901056 5460574 1 9223230745315639296 > 123.48 5.27 0.78 0.62 0 0 0 0 -0.02 0 0 0 0 0 > 206464 > 852 > 2 5 10 $$$$ 80630 Mrv0541 06191410013D 29 30 0 0 0 0 999 V2000 5.5745 0.0163 -0.4038 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0385 -0.0195 0.6842 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8302 -0.0179 -0.5892 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5195 -0.0095 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2978 -0.0063 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1925 -1.2131 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1796 1.2027 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9928 -1.2089 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9756 1.2069 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 -1.2043 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5482 1.2116 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2390 0.0080 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3653 -1.1983 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3481 1.2175 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0431 0.0149 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2056 -0.8953 1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2141 0.8482 1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5786 -0.8913 -1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5677 0.8484 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6727 -2.1620 0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6495 2.1448 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4758 -2.1608 -0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4452 2.1507 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0937 -2.1451 -0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0645 2.1627 -0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9063 -2.1347 0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8759 2.1621 0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1117 0.0232 0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8789 0.9384 -0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 20 1 0 0 0 0 7 11 2 0 0 0 0 7 21 1 0 0 0 0 8 13 1 0 0 0 0 8 22 1 0 0 0 0 9 14 2 0 0 0 0 9 23 1 0 0 0 0 10 12 2 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 13 15 2 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 508 > 198.2604 > C14H14O > 80630 > 6 > 1 5 3 4 2 6 > 25 1 -0.53 10 -0.15 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 -0.15 2 0.14 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 0.14 4 -0.14 5 -0.14 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > 3 > 3 1 1 donor 6 4 6 7 10 11 12 rings 6 5 8 9 13 14 15 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00013AF600000001 > 376848 > 15223 > 10616163 171 18340768242799976567 10680689 15 17821728330168706709 11287383 113 18335422395742601856 11615757 297 17988927794565154529 12107183 9 17690279309575054009 12236239 1 17917994975368876216 128620 24 15574713586365382551 13167823 11 18410853265579591883 13675066 3 17775559844975564114 13760787 19 18413105056771661615 14123238 8 18260829297557245399 14341114 176 18410863165600320641 15239154 128 18410575084900832529 15242433 33 18411981347155663158 17834072 33 18410855485924358973 17844677 252 18412833503217059441 18186145 218 18114173133819893672 19489759 90 9079117748021329151 200 152 18202002131220777122 20645477 70 18341613655704260550 21267235 1 18411427219128228399 22485316 2 18409727352771867227 2297311 6 18343311361728644301 23402539 116 17676482839575407172 23402655 69 18411136922515434644 23557571 272 18336267859865299005 23559900 14 18412538838421961801 300161 21 18335692836890300181 3268164 11 16805312289282502143 3545911 37 18410575080690033901 42 [...truncated...] > 302.82 11.78 1.4 0.71 0.43 0 0.01 0.05 -0.6 -0.27 0.02 0 0 0.01 > 644353 > 1686 > 2 5 10 $$$$ 80801 Mrv0541 06191410013D 33 34 0 0 0 0 999 V2000 4.2787 0.6511 -2.3294 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.6974 -2.5139 2.1959 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.2260 -1.6182 -2.6374 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.4385 -1.5748 -0.1843 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9536 -1.4553 -0.0434 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2124 1.5753 0.3929 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0766 0.7022 0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4626 0.7718 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 2.3232 1.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2619 2.7400 -0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2578 -0.3116 1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9230 1.0197 -0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7284 0.0716 -0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3665 0.7209 1.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0718 0.2416 -0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4066 -1.0896 0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8979 -0.6798 -1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5360 -0.0305 1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3137 -0.8130 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8017 -0.7306 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8179 3.0530 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 1.6408 2.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9309 2.8762 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1622 3.3493 -0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5930 3.4214 -0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3149 2.3826 -1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5462 -0.5269 1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7720 1.8245 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0257 0.1043 -1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2093 1.2465 2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2311 -0.0608 2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9463 -1.2383 -0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4469 -1.3662 0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 19 1 0 0 0 0 4 32 1 0 0 0 0 5 20 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 16 1 0 0 0 0 11 27 1 0 0 0 0 12 15 2 0 0 0 0 12 28 1 0 0 0 0 13 17 1 0 0 0 0 13 29 1 0 0 0 0 14 18 2 0 0 0 0 14 30 1 0 0 0 0 15 19 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 M END > 509 > 464.975 > C15H13Br3O2 > 80801 > 6 > 1 6 11 10 12 2 4 9 3 5 8 7 > 25 1 -0.11 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.11 16 0.11 17 0.11 18 -0.15 19 0.08 2 -0.11 20 0.08 27 0.15 28 0.15 29 0.15 3 -0.11 30 0.15 31 0.15 32 0.45 33 0.45 4 -0.53 5 -0.53 6 0.29 7 -0.14 8 -0.14 > 2 > 8 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 donor 1 5 donor 3 6 9 10 hydrophobe 6 7 11 12 15 16 19 rings 6 8 13 14 17 18 20 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 00013BA100000001 > 693438 > 40598 > 11370993 144 14764353721084870711 11578080 2 18267844156079245704 11725454 13 15720522151640456308 11759241 127 15792307027628241662 12346177 29 17203599394434547685 12403259 327 14764359248981970663 12553582 1 18202278126083157151 12596599 1 17703784851370059583 12633257 1 13542198202923610039 12670546 177 16588308331938601723 12714826 92 18200877279449933117 12788726 201 18196670517971300521 12892183 10 14476668767288497631 13911987 19 17242762972034589828 14251751 18 17487353547260302006 14251757 17 15936399005705929415 14787075 74 18341319098631381800 15099037 8 17898003530372260514 15295992 7 13901917708606572683 15342816 4 18272641385497796310 15375462 189 18410297990589998897 15653759 3 15698284403913026595 16752209 62 18129094529206987597 16945 1 18114183072517037864 16988056 13 15521829649987844498 17349148 13 17748827376647864296 17804303 29 16702036269997231757 1813 80 18271817838324874461 18186145 218 15574719070986027956 18222031 100 17632858646370592269 [...truncated...] > 417.68 8.35 2.44 2.32 1.3 0.82 -1.01 3.17 -4.65 -2.54 0.79 1.36 -0.4 -1.68 > 857299 > 2528 > 2 5 10 $$$$ 8227 Mrv0541 06191410013D 45 47 0 0 1 0 999 V2000 0.1541 -2.1790 -0.1571 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 1.9152 1.7144 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 -0.0865 0.8799 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0142 -1.2547 0.3724 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3769 0.1184 1.0008 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6837 -1.1831 -1.0186 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2071 0.7966 -0.1122 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5154 0.2968 -1.3874 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1792 -1.1770 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4931 0.0102 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5082 -1.2691 0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0506 0.7852 1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3575 0.2070 1.0454 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0024 0.8665 -0.1863 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5293 1.0674 -0.0354 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3551 2.2220 -0.5544 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3366 -0.1617 0.3979 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9389 2.8661 -1.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2960 -1.3065 -0.6144 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0275 -2.5339 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3685 -2.0937 0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9239 0.0092 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3274 -1.8832 -1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3220 1.8795 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4725 0.6115 -1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0443 0.5785 -2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8554 -1.9959 -0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4691 0.3247 0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4805 0.8608 1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8531 -0.7429 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8373 0.1978 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9572 1.4138 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7105 1.8624 0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4403 2.9217 0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2866 2.0766 -0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3816 0.1483 0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0060 -0.5076 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9447 3.2582 -1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9748 2.1569 -2.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3153 3.7129 -2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7483 -0.9839 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2610 -1.5915 -0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5682 -2.9015 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9925 -3.3391 -0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0784 -2.3062 0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 M END > 510 > 275.3859 > C17H25NO2 > 8227 > 8 > 1 11 142 43 47 7 126 82 46 24 55 139 110 147 35 119 81 16 75 143 56 44 27 80 40 133 29 52 129 109 38 148 71 102 130 20 53 50 31 21 149 63 42 131 13 54 22 67 60 141 15 68 112 28 26 30 123 19 12 127 124 51 58 115 48 117 25 41 111 4 140 132 9 59 77 134 136 137 128 8 17 10 39 23 33 70 34 76 122 37 61 145 144 72 114 150 36 64 5 6 113 74 45 83 14 120 118 116 135 79 32 91 105 78 146 49 121 98 2 93 107 73 57 90 101 106 138 3 103 92 96 85 18 69 125 65 95 94 89 108 62 97 99 66 84 104 86 100 88 87 > 14 1 -0.57 10 -0.29 11 0.57 12 0.57 13 0.3 2 -0.57 27 0.15 28 0.15 3 -0.42 4 0.06 5 0.06 6 0.14 7 0.14 9 -0.29 > 64 > 7 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 20 hydrophobe 5 14 15 16 17 19 hydrophobe 5 3 4 5 11 12 rings 7 4 5 6 7 8 9 10 rings > 20 > 0 > 5 > 0 > 0 > 0 > 1 > 1 > 0000202300000001 > 479812 > 35618 > 10062212 137 18060416902384439063 10366900 7 16298102090652937905 12592029 89 18040147405457784779 13134695 92 18271802458448102060 13533116 47 18202843262512431658 14115302 16 18270679882576362585 14341114 328 9079110055887882790 15375358 24 13614246979330290797 15420108 30 17190390698877755496 15848702 151 18408038520012241102 16945 1 17604409891187768585 17349148 13 18272373057585017462 17492 89 18266178512159169502 1813 80 18334573508710649518 18186145 218 17968368039480152713 18335252 114 18262506023669644269 192875 21 18413112766364538972 19862831 5 18408882953563891122 200 152 18202842158173053962 20645476 183 18189043351911990219 20645477 70 18335420175714242066 21069387 34 18412269441067107206 23402539 116 18131628976264882168 23557571 272 15482409572386818720 23559900 14 18059565949699999792 57100710 210 17203040799219514772 633830 44 17531240707921112301 9971528 1 18408318900379160316 9981440 41 17472695209993769032 > 394.87 8.92 2.51 1.35 4.68 0.53 0.03 -4.16 -2.01 2.67 -0.83 -0.38 0.62 -0.65 > 834105 > 2286 > 2 5 10 $$$$ 82315 Mrv0541 06191410013D 20 21 0 0 0 0 999 V2000 4.1689 -0.0266 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3646 0.0286 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4621 -0.7256 0.0016 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0182 0.0149 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7276 1.2158 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7035 -1.2001 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1717 1.1377 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1924 -1.0660 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1224 1.2018 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 -1.2142 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8079 -0.0131 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4562 0.6467 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2507 2.1900 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -2.1650 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8189 2.1586 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8548 -2.0928 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6642 2.1439 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6276 -2.1633 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3769 1.2118 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4931 0.8904 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 20 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 8 2 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 10 2 0 0 0 0 6 14 1 0 0 0 0 7 12 2 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 12 19 1 0 0 0 0 M END > 511 > 160.1726 > C9H8N2O > 82315 > 4 > 1 2 > 20 1 -0.53 10 -0.15 11 0.08 12 0.08 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 0.33 20 0.45 3 -0.57 4 -0.02 5 -0.15 6 -0.15 7 -0.3 8 0.04 9 -0.15 > 1 > 4 1 1 donor 3 2 3 8 cation 5 2 3 7 8 12 rings 6 4 5 6 9 10 11 rings > 12 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0001418B00000001 > 296976 > 20297 > 10219947 1 18411420605121094758 10608611 8 18410006641668532325 11062470 55 18410292492994871312 11471102 20 18410851032027474773 12032990 46 18412833469073280550 12897270 3 18410574002579279157 12932764 1 17385714790444337419 13380535 76 18410012139115920891 14144814 61 18411418384491127571 14325111 11 18410855490198376512 15442244 35 18051695447198016232 15775835 57 18409452474759207367 16945 1 18410573985172556644 17844478 74 18040443170154555541 200 152 18130776881055695375 20201158 50 18409449171945395387 20645477 70 18339356341078668855 23402539 116 18412252948097252823 23402655 69 18269262496577983229 23463225 33 18335700520676482998 23552423 10 18333732442096809253 2748010 2 17977948208699212897 3312278 4 18413110541449926665 528886 8 18411414003619269362 53812653 166 18341608222453995488 57812782 119 18413105078146004905 7364860 26 18269273448317592478 8809292 202 18187932832082542147 > 231.12 6.13 1.4 0.59 0.14 0 0 0.01 0 -0.02 0 0 0.01 0 > 504619 > 1276 > 2 5 10 $$$$ 8259 Mrv0541 06191410013D 9 8 0 0 0 0 999 V2000 1.8366 -0.0007 1.0124 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3732 1.4580 -1.0330 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3736 -1.4563 -1.0353 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0700 -0.0002 0.1422 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8716 -0.0009 0.9108 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3582 0.0001 0.0029 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8913 -0.8811 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8923 0.8860 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0423 -0.7798 -0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 6 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > 512 > 149.404 > C2H3Cl3O > 8259 > 4 > 1 > 7 1 -0.29 2 -0.29 3 -0.29 4 -0.68 5 0.28 6 0.87 9 0.4 > 1 > 2 1 4 acceptor 1 4 donor > 6 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000204300000001 > 48227 > 10148 > 137420 1 17538871455983049510 139733 1 15267337452877907176 20096714 4 17609519445875395805 21040471 1 17846222218850463187 24536 1 18194150514708314105 29004967 10 17531234076364916064 5943 1 12189437492019199734 > 123.22 1.93 1.4 1.34 0.28 0 0.11 0 -0.82 -0.18 0.8 -0.22 0 0 > 195994 > 88 > 2 5 10 $$$$ 8268 Mrv0541 06191410013D 29 30 0 0 0 0 999 V2000 0.0953 -2.2287 -2.0560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0723 -3.4743 0.3198 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7753 -3.0676 0.1343 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0793 2.2731 -0.3248 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8570 2.4847 -0.5302 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 -1.2077 1.8823 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0238 -0.8662 0.4584 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2796 -0.0855 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2497 0.0092 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1726 -2.2934 -0.2587 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5265 1.0447 1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 0.5560 -1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2077 -0.4864 -0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1224 0.1570 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7014 1.7741 0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5235 1.3345 -1.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3827 0.2431 -0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2567 0.9356 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 1.3734 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4573 1.5244 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8191 1.3743 1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6591 0.4539 -1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1185 -1.3690 -1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0131 -0.2850 2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7491 -1.7991 2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8809 2.6525 1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6626 1.7941 -2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1023 -0.0855 -1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9772 1.0740 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 3 10 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 19 2 0 0 0 0 15 26 1 0 0 0 0 16 20 2 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 28 1 0 0 0 0 18 20 1 0 0 0 0 18 29 1 0 0 0 0 M END > 513 > 370.486 > C14H9Cl5O > 8268 > 6 > 1 2 > 29 1 -0.29 10 0.87 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.29 20 0.18 21 0.15 22 0.15 23 0.15 24 0.15 25 0.4 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.29 4 -0.18 5 -0.18 6 -0.68 7 0.57 8 -0.14 9 -0.14 > 3 > 4 1 6 acceptor 1 6 donor 6 8 11 13 15 17 19 rings 6 9 12 14 16 18 20 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000204C00000001 > 705694 > 20297 > 10498660 4 18202279195720404889 10948715 1 18410854373564895518 11640471 11 18114177600818321428 12138202 97 17845095245644791558 12173636 292 18121775295070035022 12293681 160 17989208135570889817 12500047 106 18270120257486940492 12633257 1 14851609920172712684 12788726 201 17975406133679784994 12892183 10 14924212803274202581 13134695 92 17828765032308129710 13140716 1 18336830767285843579 13583140 156 16950839331629309873 13681431 1 17695080898144206678 14142880 1 17825099556861933844 14181834 199 18055075350237059190 15163728 17 18337690649328669844 15342168 16 18333449824807017437 15534591 1 18189335847874541304 15906896 17 18043254749808783586 16752209 62 18050839215725079958 167882 2 18411424973572729750 16945 1 18266178516337507659 1741750 31 18338236080421330400 1813 80 17550673214163692054 18186145 218 17131555028220671024 18981168 100 18117589286683342163 19765921 60 18343015571725935499 20510252 161 18052263091798767842 20645476 183 18335979882233865492 2 [...truncated...] > 415.07 7.38 3.6 1.43 1.56 2.87 -0.14 -9.16 -1.11 -0.39 -0.3 -0.32 0.32 -0.49 > 84457 > 2422 > 2 5 10 $$$$ 8289 Mrv0541 06191410013D 38 40 0 0 0 0 999 V2000 0.0024 0.0004 -0.2987 P 0 0 1 0 0 0 0 0 0 0 0 0 -1.0165 1.0554 0.3924 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4210 0.3487 0.3944 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4058 -1.4025 0.3939 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 0.0003 -1.8018 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3668 1.0678 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1115 1.5180 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2612 -2.5852 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9762 0.1199 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5927 2.5123 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3822 -2.6332 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1417 2.0291 0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3271 1.7021 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1876 -3.7299 0.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3602 0.1332 -0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2970 3.7037 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0615 -3.8390 -0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5257 2.0423 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0312 2.8935 0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4920 -4.9357 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1349 1.0944 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5162 3.8944 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6165 -4.9901 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 -0.6468 -1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6497 2.4113 -1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7666 -1.7661 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6725 2.7701 1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 0.9252 1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0631 -3.6919 1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8352 -0.6049 -1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8962 4.4836 -1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9374 -3.8820 -1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1291 2.7907 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9806 3.0420 1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1455 -5.8321 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2125 1.1046 -0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0645 4.8221 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1456 -5.9288 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 10 16 1 0 0 0 0 10 25 1 0 0 0 0 11 17 1 0 0 0 0 11 26 1 0 0 0 0 12 18 2 0 0 0 0 12 27 1 0 0 0 0 13 19 2 0 0 0 0 13 28 1 0 0 0 0 14 20 2 0 0 0 0 14 29 1 0 0 0 0 15 21 2 0 0 0 0 15 30 1 0 0 0 0 16 22 2 0 0 0 0 16 31 1 0 0 0 0 17 23 2 0 0 0 0 17 32 1 0 0 0 0 18 21 1 0 0 0 0 18 33 1 0 0 0 0 19 22 1 0 0 0 0 19 34 1 0 0 0 0 20 23 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > 514 > 326.2831 > C18H15O4P > 8289 > 8 > 1 4 16 18 8 17 2 3 15 10 12 7 14 19 11 9 5 13 6 > 38 1 1.51 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.35 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.35 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.35 5 -0.7 6 0.08 7 0.08 8 0.08 9 -0.15 > 6 > 4 1 5 acceptor 6 6 9 12 15 18 21 rings 6 7 10 13 16 19 22 rings 6 8 11 14 17 20 23 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000206100000001 > 614808 > 20297 > 10090160 65 18339912818774668989 10411042 1 17690280409277078867 11045515 52 17617665349594632251 11056379 131 17545049655254804564 12553582 1 17689431582158592211 12643181 29 14664710055271309719 12788726 201 17765134460426068254 13004483 165 17184465963122517466 13052359 8 17977660136768903557 13134695 92 17976826376522071327 13533116 47 18265060133472473193 13590594 115 17473838225350541353 138480 1 18122344566777446483 13955234 65 18338806606955499113 14251757 5 17544749492426736183 15042514 8 17545044165679802290 15230672 131 18335995268173063044 15664445 248 17769666303785030870 17980427 26 18341324513751601589 1813 80 17695351369731261775 18785283 64 18408604729888141994 19319366 153 18343013437380423045 20028762 73 18342444959250288350 20600515 1 16908626563388121273 20739085 24 18335132047590850160 21033650 10 17629792155401509352 21049683 271 17974592215722300437 21524375 3 18202001070512191005 2255824 54 18341052896046496863 23366157 5 18338520716493899389 [...truncated...] > 453.7 7.57 7.56 1.04 8.52 9.83 -0.14 -9.84 0.53 -8.48 0.52 0 0 0 > 966364 > 250 > 2 5 10 $$$$ 8342 Mrv0541 06191410013D 18 19 0 0 0 0 999 V2000 -3.2137 -1.6112 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2135 1.6112 0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4893 -2.6758 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4893 2.6758 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7739 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 0.6974 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4952 -1.4500 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4951 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9884 -1.3952 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9885 1.3952 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7602 -0.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7602 0.6694 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1959 -0.6965 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1959 0.6964 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0159 -2.4817 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0160 2.4816 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1367 -1.2393 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1367 1.2391 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 M END > 515 > 227.044 > C10H4Cl2O2 > 8342 > 4 > 1 > 18 1 -0.14 10 -0.15 11 0.15 12 0.15 13 -0.15 14 -0.15 15 0.15 16 0.15 17 0.15 18 0.15 2 -0.14 3 -0.57 4 -0.57 5 0.09 6 0.09 7 0.47 8 0.47 9 -0.15 > 0 > 4 1 3 acceptor 1 4 acceptor 6 5 6 7 8 11 12 rings 6 5 6 9 10 13 14 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000209600000001 > 364685 > 20319 > 10608611 8 18412259566700202744 10967382 1 18194682570671844103 11132069 177 18341326704279724448 11471102 20 18193833739448573733 12032990 46 18338523035444137639 12382932 28 18412262830764383224 13140716 1 18410855417363105609 13380535 76 18266736883639678975 13897977 150 18339077090710017669 14325111 11 18410575084715995328 14790565 3 15595562917489594153 15196674 1 18410855460481570180 15775835 57 18335426716395396384 16945 1 18410855460518493446 193761 8 17545883728674955745 20510252 161 18272090525698101833 20588541 1 18267587892696685925 20645476 183 17896060826317174062 20871998 184 18273496783974443631 21267235 1 18410302440176526306 21501502 16 18410012139231445740 22802520 49 18057902254946282046 2334 1 18410856594199968519 23402539 116 18271232923813690806 23402655 69 18196920099222335085 23463225 33 18408604759841941584 23552423 10 18261112993301053980 23559900 14 18343302532003682550 2748010 2 18410856564082456567 335352 9 18050285873322953591 528886 8 1 [...truncated...] > 280.11 4.95 2.58 0.61 0.12 0 0 0 0 -1.09 0 -0.01 0 0 > 59818 > 1574 > 2 5 10 $$$$ 8362 Mrv0541 06191410013D 41 42 0 0 1 0 999 V2000 0.0956 0.7757 -0.5488 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9498 -0.9338 -1.8322 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0190 -2.0754 -0.4912 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6459 0.8557 0.0525 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6945 -0.4422 0.8932 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7358 -1.5361 0.3939 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1859 1.3388 -0.0810 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2308 0.2550 -0.5817 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3051 -0.9992 0.2865 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2709 0.6274 -1.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4691 1.9445 0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7831 -2.7524 1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0742 -0.0615 -0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3544 0.2201 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2606 -0.7995 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5956 1.5139 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4572 -0.5144 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7920 1.7988 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7227 0.7846 1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7195 -0.8353 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4405 -0.2030 1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0597 -1.8686 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8239 1.6998 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1266 2.2103 -0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4787 0.0114 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9092 -0.7734 1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 -1.7929 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2587 1.5504 -1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7437 -0.1363 -1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3151 0.3063 -1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4574 2.8837 0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5144 1.6372 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0705 2.1532 1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1262 -3.5469 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4642 -2.4943 2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7990 -3.1573 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8964 2.3263 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1915 -1.2946 0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0006 2.8109 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6545 1.0069 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7744 -2.6371 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 15 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > 516 > 262.3441 > C16H22O3 > 8362 > 6 > 1 149 90 161 196 119 99 141 13 238 158 91 81 144 40 59 19 120 115 84 218 77 118 109 48 105 229 46 174 27 64 56 73 76 111 178 225 117 222 167 153 83 87 203 195 23 210 133 100 18 131 151 207 138 25 45 47 8 7 53 157 155 121 181 52 193 51 57 173 78 50 44 54 171 180 11 228 26 224 143 94 199 31 125 147 20 69 10 154 215 16 134 140 37 9 160 88 80 200 232 136 22 148 63 227 223 55 234 163 188 102 86 217 126 237 166 68 230 41 36 214 61 191 98 75 70 208 164 190 112 184 142 21 89 14 209 67 29 235 172 127 168 92 176 169 137 95 212 4 202 38 114 150 96 17 162 197 79 130 219 116 132 34 33 179 233 82 72 110 32 165 226 30 71 5 170 146 145 49 231 2 183 211 65 74 159 175 129 42 220 182 58 185 156 15 194 93 139 28 198 3 66 39 113 186 106 187 6 206 213 103 12 60 123 97 62 205 192 122 35 201 24 128 177 124 189 85 216 107 236 204 43 221 152 104 101 135 108 > 16 1 -0.43 13 0.63 14 0.09 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 3 -0.53 37 0.15 38 0.15 39 0.15 40 0.15 41 0.45 8 0.28 > 42 > 5 1 2 acceptor 1 3 donor 3 4 10 11 hydrophobe 6 14 15 16 17 18 19 rings 6 4 5 6 7 8 9 rings > 19 > 0 > 2 > 0 > 0 > 0 > 1 > 4 > 000020AA00000001 > 554281 > 25372 > 10366900 7 18272365390894320832 11045977 3 18410290315879014498 11089746 13 17346307207584846936 11132069 177 18040996237155873429 11370993 144 18339927017340171081 11370993 70 18409726266034690122 11405975 8 18408322185627916704 11552529 35 18267302208515206675 11615757 297 16271926042694090017 12251169 10 18411417315229114556 12346177 29 17894907464574154175 12403259 118 18270951470818303248 12500047 106 18259981561413173487 12507560 40 18341897419797767334 12553582 1 15357694197699444666 12633257 1 18261382330858520096 12670546 177 8502652610313813904 128620 24 13470684854135144653 12892183 10 18265050413249358522 12916754 54 10881404231444368701 13083527 12 17832990825256226447 13224815 77 16988850487740726168 13533116 47 18339642222670543991 13583140 156 18271239529557430594 13675066 3 17821453451976880673 14004511 7 18186805755681356841 14178342 30 18186808010312697883 14289901 80 18200871884923218242 14341114 176 18409171004599989472 14866123 147 16828412736466 [...truncated...] > 373.4 10.31 2.21 1.22 2.63 0.86 0.22 -2.27 -2.7 -1.22 -0.69 -0.27 0.16 1.16 > 780913 > 2111 > 2 5 10 $$$$ 8370 Mrv0541 06191410013D 12 12 0 0 0 0 999 V2000 -3.0722 0.6434 0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9787 2.9821 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0937 -2.3383 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0937 2.3381 -0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9786 -2.9820 -0.0016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0721 -0.6436 0.0015 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3653 0.2859 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 1.3253 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9301 -1.0394 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9302 1.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4352 -1.3252 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3653 -0.2858 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 M END > 517 > 284.782 > C6Cl6 > 8370 > 4 > 1 > 12 1 -0.18 10 0.18 11 0.18 12 0.18 2 -0.18 3 -0.18 4 -0.18 5 -0.18 6 -0.18 7 0.18 8 0.18 9 0.18 > 0 > 1 6 7 8 9 10 11 12 rings > 12 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000020B200000001 > 311547 > 5074 > 10967382 1 18338798918383614629 13140716 1 18410574028101124544 16945 1 18338798909767286790 193761 8 18338797951989579782 20588541 1 18338801108854053743 21501502 16 18266741461758246919 2334 1 18194401323296751623 23526114 1 18266458887275183319 23552423 10 18262235646133577478 23559900 14 18342746204926716278 241688 4 17617941326907572579 2748010 2 18266741461758247007 5084963 1 18059289868526946680 66348 1 18410573946496745480 > 258.17 3.67 3.67 0.64 0 0 0 0 0 0 0 0 0 0 > 488072 > 1574 > 2 5 10 $$$$ 8371 Mrv0541 06191410013D 12 12 0 0 0 0 999 V2000 -2.7204 -1.6124 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7203 1.6126 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7202 -1.6126 -0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7204 1.6123 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6714 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 2.6713 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2687 -0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2687 0.6691 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2686 -0.6690 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2687 0.6691 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4433 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4433 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 M END > 518 > 245.875 > C6Cl4O2 > 8371 > 4 > 1 > 12 1 -0.14 10 0.15 11 0.54 12 0.54 2 -0.14 3 -0.14 4 -0.14 5 -0.57 6 -0.57 7 0.15 8 0.15 9 0.15 > 0 > 3 1 5 acceptor 1 6 acceptor 6 7 8 9 10 11 12 rings > 12 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000020B300000001 > 24246 > 15223 > 10967382 1 18122624955227670949 11206711 2 18265615566426200277 12423570 1 17821447949834072645 13140716 1 18410856516690117072 16945 1 18410855464423129094 193761 8 18410856559639789575 20588541 1 18121502628717976238 21040471 1 18410575136371712384 21501502 16 18410856563934756869 2334 1 18410855494487900167 23526114 1 18410855464423135709 23552423 10 18334014982125325462 23559900 14 18198909115936323302 241688 4 18410573950797033346 2748010 2 18410575084663079030 5084963 1 18202283601897589923 528886 8 18267297647169910171 53812653 166 18271242836598287881 66348 1 18410573963676614656 > 242.69 3.9 2.95 0.62 0 0 0 0 0 0 0 0 0 0 > 475171 > 1488 > 2 5 10 $$$$ 8376 Mrv0541 06191410013D 21 21 0 0 0 0 999 V2000 0.5454 -3.5140 0.0012 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5495 3.5137 0.0008 O 0 5 0 0 0 0 0 0 0 0 0 0 2.4677 -2.4539 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4705 2.4513 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5931 -1.0959 0.0004 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.5922 1.0993 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2142 -2.4540 0.0002 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2170 2.4527 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.9846 0.0015 0.0001 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2253 -0.0006 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5271 -1.2082 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5284 1.2078 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5646 0.0008 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8678 -1.2074 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8666 1.2084 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7239 -0.0016 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4159 -2.1468 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4137 2.1483 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1226 0.2418 -0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0863 0.6934 0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3154 -0.8111 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 M CHG 6 1 -1 2 -1 5 -1 7 1 8 1 9 1 M END > 519 > 227.1311 > C7H5N3O6 > 8376 > 6 > 1 > 18 1 -0.52 10 -0.14 11 0.13 12 0.13 13 0.13 14 -0.15 15 -0.15 16 0.14 17 0.15 18 0.15 2 -0.52 3 -0.52 4 -0.52 5 -0.52 6 -0.52 7 0.91 8 0.91 9 0.91 > 3 > 10 1 1 acceptor 1 1 anion 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 6 10 11 12 13 14 15 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000020B800000001 > 836074 > 50995 > 1 1 18338234989267353301 10967382 1 18338799030047476582 11471102 20 18337948996338403661 12553582 1 18050570638477195339 13140716 1 18266458895880955529 13380535 76 17980479280303378276 13380536 305 18339087115058094068 14251717 144 18411130377001229887 14648413 74 18408042909869601241 14790565 3 18338249223222456724 15442244 35 18124598583390745289 15490181 7 17976832208845163306 15490181 8 18051965115420627222 16945 1 18410855460318052869 17990270 104 18409164390128749003 193761 8 17762056532501024324 19591789 44 18265622172070083350 20510252 161 16828692617662338264 20645477 70 18335410310253549367 21524375 3 17972310982561279233 2334 1 17978229692250040385 23419403 2 17535433017056295294 23526114 1 18410573976619564975 23552423 10 18412825802630328295 23557571 272 17408805415550370182 241688 4 17905891379176007098 257057 1 18049714123013353299 2748010 2 18048322433265754639 3071541 12 18411423903408376525 352729 6 17762337319992713359 54173680 148 171853142405169 [...truncated...] > 279.11 4.25 3.73 0.56 3.64 0 0 0 0 -2.47 0 -0.01 0 0 > 59777 > 1559 > 2 5 10 $$$$ 83975 Mrv0541 06191410013D 49 51 0 0 1 0 999 V2000 -0.2154 0.5427 0.4323 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8068 1.2079 1.9731 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2972 -1.7415 1.4394 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 2.5189 -0.2907 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0978 0.4965 0.7630 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9956 -0.9535 -0.2943 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8795 0.1145 0.2801 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4902 0.4474 -0.1619 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4970 -2.0047 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2459 -1.4561 -1.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9940 0.6424 -0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4805 0.7789 0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2465 0.1537 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8251 0.8352 1.3679 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2903 0.8225 -1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7127 -1.0725 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9430 -0.6458 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0479 0.5897 -0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9527 -1.7188 -0.0689 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1747 1.0735 -1.2234 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2723 -1.1495 -0.6168 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0421 -0.0985 -1.7127 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6865 -0.7399 0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8610 1.3569 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0731 0.0847 1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3717 1.0222 -1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 -1.6584 1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 -2.8685 0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5038 -2.3513 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3551 -1.9633 -2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0701 -2.1778 -1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4923 -0.6607 -2.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7797 1.5470 -1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6866 0.2341 2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8147 1.9050 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6571 0.1294 -2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1369 1.1389 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9041 1.7090 -1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9272 -1.5309 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5420 -0.8200 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0601 -1.8277 -0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1466 -2.2286 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5584 -2.4660 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8018 1.6323 -2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 1.7604 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8377 -0.6896 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8893 -1.9670 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5524 -0.5793 -2.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0044 0.2837 -2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 12 2 0 0 0 0 3 23 2 0 0 0 0 4 24 2 0 0 0 0 5 14 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 2 0 0 0 0 11 33 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 M END > 520 > 331.4061 > C19H25NO4 > 83975 > 8 > 1 80 75 61 58 116 186 244 161 268 28 70 94 92 78 142 117 59 118 196 83 207 39 239 101 227 53 111 148 228 245 47 57 63 17 66 221 38 36 190 33 32 110 156 12 243 68 194 210 120 77 231 265 90 202 205 152 233 258 145 71 8 197 146 229 154 51 220 241 65 183 212 226 129 159 93 242 73 104 157 40 41 85 115 54 3 181 150 121 174 137 211 124 84 203 166 76 64 267 46 219 126 222 160 105 67 91 97 123 140 248 96 60 172 165 24 18 5 158 143 22 200 99 42 236 10 259 132 198 7 180 204 252 179 237 216 81 218 52 112 44 192 30 135 62 262 74 43 223 153 9 178 187 119 128 270 72 170 169 106 264 255 108 114 261 191 260 34 98 35 199 201 193 230 2 225 175 50 246 69 56 95 185 155 82 23 15 168 103 4 217 232 31 162 16 45 130 102 257 79 224 256 215 253 238 138 235 136 206 141 122 86 164 251 144 21 26 139 173 49 213 240 134 27 13 55 250 209 167 6 176 269 127 195 100 20 189 182 11 88 254 149 188 109 184 263 266 125 177 25 208 171 37 247 48 214 19 113 14 87 163 107 29 133 147 234 131 89 249 151 > 25 1 -0.43 10 0.09 11 -0.19 12 0.72 13 -0.28 14 0.58 15 0.14 16 0.14 17 -0.12 18 -0.12 19 0.14 2 -0.57 20 0.14 23 0.62 24 0.62 25 0.1 26 0.1 3 -0.57 33 0.15 4 -0.57 5 -0.42 6 -0.19 7 -0.06 8 -0.1 9 0.09 > 66 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 13 15 16 hydrophobe 3 6 9 10 hydrophobe 5 5 17 18 23 24 rings 6 17 18 19 20 21 22 rings > 24 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0001480700000001 > 280469 > 35596 > 10 15 9439396930618281894 106641 1 13038895634670646198 10693767 8 18337672989299133778 11724838 91 8718535117326700089 12236239 1 18343305855237783465 12555020 224 17775277279868379975 12730499 353 17095246903792956448 12760667 363 17132117935741267025 12788726 201 18200593597123556177 13668630 136 17989207049286424799 13685833 64 16343984701915425806 13782708 43 14979956965050036701 13862211 1 17132108057617244501 13914758 101 13973692702755532763 14251752 14 18412259515550628133 14294032 229 17629496194291297201 14933364 13 17894911820103470181 15183329 4 18336546032402444765 15188451 53 14189569741678809269 15475509 35 15482112644946082486 18335252 98 16950573190260567171 19377110 9 7997971293129154245 19489759 90 14620799302005097883 2026 5 16772125640065402982 21033648 29 15575286509781679948 21150785 3 17022902380993004819 21267235 1 18131356314967088947 21792934 111 10663826278562066863 221357 26 18187081733031831476 2215653 11 18131627889986088583 22393880 68 [...truncated...] > 465.45 18.33 1.81 1.45 9.65 0.14 -0.05 2 -8.87 -0.88 0.1 -0.09 -0.05 -0.25 > 98224 > 2653 > 2 5 10 $$$$ 8418 Mrv0541 06191410013D 24 26 0 0 0 0 999 V2000 -1.2251 -0.7061 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 0.7060 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2251 -0.7061 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2251 0.7061 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3937 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4505 -1.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 1.3930 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4505 -1.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4505 1.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6588 -0.6955 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6587 0.6956 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6587 -0.6956 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6587 0.6956 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4839 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4744 -2.4809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4742 2.4808 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4743 -2.4808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4742 2.4808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5991 -1.2391 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5989 1.2394 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5989 -1.2393 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5989 1.2393 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 11 2 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 M END > 521 > 178.2292 > C14H10 > 8418 > 4 > 1 > 20 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > 0 > 3 6 1 2 3 4 5 6 rings 6 1 2 7 8 11 12 rings 6 3 4 9 10 13 14 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000020E200000001 > 439328 > 15274 > 10608611 8 18410570686616983552 10967382 1 18410575063241100390 11132069 177 18411694387563530016 11471102 20 18410569582889107180 11806522 49 18338231695349456927 12032990 46 18410580586516340995 13221675 6 18410573985156881794 13296908 3 18410576184174882083 13380535 76 18410855464423518855 14144814 61 18410855451538227354 14325111 11 18410856563940226496 15196674 1 18410573985151451136 15219456 202 18411699885058293783 15309172 13 18271815622316843731 15442244 35 18194965141108035882 15536298 74 18343021090711424898 15775835 57 18410860957686372132 16945 1 18410855464423129094 17844478 74 18040721350733029749 18186145 218 18114179709509938406 18522853 276 18413668015214608976 193761 8 17617940227395944462 200 152 18059847385942551813 20201158 50 18411700967390279723 20510252 161 18272653424280805113 20645477 70 18340483378982955447 21267235 1 18410583880756510375 21501502 16 18410856563934756868 21501925 9 18410001139967997890 221490 88 18336554914299834970 2334 1 [...truncated...] > 288.11 6.59 1.73 0.62 0 0 0 0 0 0 0 0 0 0 > 65326 > 1373 > 2 5 10 $$$$ 8427 Mrv0541 06191410013D 22 22 0 0 1 0 999 V2000 1.0158 2.8332 -0.3776 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 -1.1453 0.4309 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.5863 -0.5055 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8852 -1.1046 0.7766 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9966 -0.9940 -1.3091 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9320 0.2374 0.4952 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3130 0.2070 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5572 1.5199 1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3401 1.1473 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5980 -1.1511 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9732 -0.6675 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6521 0.7293 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9102 -1.5691 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9372 -0.6288 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4672 -0.3048 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0492 2.0714 0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7905 2.1818 1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3024 1.3205 1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1876 -1.8982 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4541 1.4618 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 -2.6309 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5516 -1.6972 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 14 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 11 1 0 0 0 0 4 22 1 0 0 0 0 5 11 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 M END > 522 > 235.064 > C9H8Cl2O3 > 8427 > 6 > 1 17 21 23 28 19 24 22 8 18 13 9 11 15 12 26 3 5 4 27 7 2 20 16 14 6 25 10 > 17 1 -0.18 10 -0.15 11 0.66 12 -0.15 13 -0.15 14 0.18 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.5 3 -0.36 4 -0.65 5 -0.57 6 0.34 7 0.08 9 0.18 > 3 > 5 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 11 anion 6 7 9 10 12 13 14 rings > 14 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 000020EB00000001 > 340946 > 25437 > 10219947 1 18409165519778779854 11132069 177 18270398266097716392 11543360 7 15285653105021216174 11806522 49 18410570729782758998 12032990 46 18408887300556370446 12251169 10 18342183211153372089 12382932 28 18197781003065878888 12696612 119 18412272730632455757 12932764 1 17847063311139161601 14144814 61 18411140233650324891 14252887 29 18272656714663713686 15375462 189 17968663696565501674 15375462 478 18059855051831680752 16945 1 18338519758404806580 19026448 4 14851895746536154998 193761 8 17832425676421863774 200 152 18272356586543426815 20559304 39 18341339988550553088 20645477 70 18262790895522094583 20671657 1 18266184022802254708 20711985 327 18410295791930824404 20871998 22 18269561542097031590 21501502 16 18336274491300117269 21501925 9 18410568487941517506 221490 88 18116720813983815810 2255824 54 18265340675639648364 22959321 4 18337392763471317995 23388829 49 18343297106436854645 23402539 116 18188205387023829042 26918003 58 18335139812991701451 2748010 [...truncated...] > 274.25 6.74 2.16 0.88 0.19 1.49 -0.02 -3.24 1.21 0.4 -0.13 -0.55 0 -0.62 > 549363 > 1637 > 2 5 10 $$$$ 8434 Mrv0541 06191410013D 22 22 0 0 0 0 999 V2000 -2.1095 -0.3549 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1186 -0.7259 -0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6996 1.9102 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1127 0.3608 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1019 1.3441 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4694 -0.9877 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2910 0.7414 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5199 -0.1093 -0.0008 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4481 0.9788 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 -1.3531 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8051 -0.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2514 -1.4348 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8456 2.4003 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 -1.7872 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7899 0.4641 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7883 0.4636 -0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2094 1.7543 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 -2.4050 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3345 -1.2838 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9757 -2.0266 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9772 -2.0261 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6636 0.0798 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 11 1 0 0 0 0 2 22 1 0 0 0 0 3 7 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 10 2 0 0 0 0 6 14 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > 523 > 166.1739 > C9H10O3 > 8434 > 6 > 1 4 3 2 5 6 7 > 16 1 -0.43 10 -0.15 11 0.08 13 0.15 14 0.15 17 0.15 18 0.15 2 -0.53 22 0.45 3 -0.57 4 0.09 5 -0.15 6 -0.15 7 0.63 8 0.28 9 -0.15 > 3 > 3 1 2 donor 1 3 acceptor 6 4 5 6 9 10 11 rings > 12 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 000020F200000001 > 274307 > 15223 > 11062470 55 12107786310962638246 11471102 20 18410006676070014117 11769659 78 18408600340362889523 11806522 49 18408885156961312982 12032990 46 18341616975708276766 13690532 89 18408039594155153818 14251717 144 18339358668924283439 14252887 29 17846506923922350294 14325111 11 18410856563940304449 14993402 34 15213301936709009050 15477762 27 18410294718020234190 15757776 16 18186796972130553186 16945 1 18410575097817006146 18186145 218 17313096484542464525 200 152 18201710752634985813 20201158 50 18334296474350711115 20645477 70 18411414021311283383 20871998 22 18200604596128631895 21501502 16 18336270037329237113 21501925 9 18408876335298810850 22959321 4 18410856611443212721 23402539 116 18261384546676620047 23402655 69 18409445869416166901 25610 137 18410014377025698381 2748010 2 18196932158777923214 2871803 45 18334007302971953943 581208 293 18338513152729320057 8809292 202 18187369877976675787 > 229.35 6.71 1.62 0.59 3.56 0.25 0 -2.68 0 0.2 0 0 -0.01 0 > 472935 > 1326 > 2 5 10 $$$$ 8449 Mrv0541 06191410013D 13 13 0 0 0 0 999 V2000 1.9826 -1.9714 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2134 -0.5520 0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4523 0.9973 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1437 0.6156 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 -0.7317 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1571 1.6017 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5642 -1.0931 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1902 1.2405 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5508 -0.1070 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4228 2.6555 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8470 -2.1437 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9482 2.0196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5015 1.9687 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 M END > 524 > 163.001 > C6H4Cl2O > 8449 > 4 > 1 > 13 1 -0.18 10 0.15 11 0.15 12 0.15 13 0.45 2 -0.18 3 -0.53 4 0.08 5 0.18 6 -0.15 7 -0.15 8 -0.15 9 0.18 > 0 > 2 1 3 donor 6 4 5 6 7 8 9 rings > 9 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0000210100000001 > 176727 > 10148 > 12423570 1 8822823966793007745 14128692 85 18267592303596586926 161256 15 18411422773947743038 16945 1 18338799030190050789 18185500 45 18341327911176084015 193761 8 18194683670183783684 20645477 70 18411412904788714927 20871998 22 18198912400462788751 21040471 1 17618223248613928001 23235685 24 18264765630810349485 23402655 69 18340188727927373669 23552423 10 18261398780261542438 241688 4 18192432965565530304 2748010 2 18337948974483934437 29004967 10 18334299811555851521 5084963 1 18200589181570088747 > 183.09 3.53 1.9 0.62 1.44 0.03 0 1.08 0 -0.84 0 0.03 0.02 0 > 363973 > 1108 > 2 5 10 $$$$ 8461 Mrv0541 06191410013D 19 19 0 0 0 0 999 V2000 1.9050 -2.3190 0.0006 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2733 -0.6023 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6846 0.3675 0.0004 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.8498 -1.6628 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1155 -1.0831 0.0002 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7049 -0.4165 0.0001 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1879 1.1860 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0032 -0.1966 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2867 -0.7279 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3916 0.1236 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0830 2.0374 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2066 1.5062 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5562 1.7876 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4347 -1.8053 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2074 3.1172 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0437 2.1996 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 1.5414 0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1131 1.5417 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4886 2.8835 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 6 2 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 M CHG 4 1 -1 3 -1 5 1 6 1 M END > 525 > 182.1335 > C7H6N2O4 > 8461 > 6 > 1 > 16 1 -0.52 10 0.13 11 -0.15 12 -0.15 13 0.14 14 0.15 15 0.15 16 0.15 2 -0.52 3 -0.52 4 -0.52 5 0.91 6 0.91 7 -0.14 8 0.13 9 -0.15 > 2 > 7 1 1 acceptor 1 1 anion 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 6 7 8 9 10 11 12 rings > 13 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000210D00000001 > 484861 > 35686 > 10967382 1 18410573980935631111 11471102 20 18410288138177848557 12932764 1 17385713691185897761 13380535 76 18191020321010182402 14128692 85 18411423886354919564 14251717 144 18267296706624949791 14325111 11 18338799038832836837 161256 15 18409727348566726692 16945 1 18338517417721717092 17990270 104 18336263560718703147 19021347 11 18266458908818624028 193761 8 18266741281549533696 20201158 50 18408321072999505435 20645477 70 18412541033567085495 20871998 184 17913481351024229454 20871998 22 18270688545525600102 21501502 16 18411142394045709696 23402655 69 18341319068745919757 23463225 33 18411138017436683076 23552423 10 18334860514956598708 23559900 14 17404858160623174206 241688 4 18263926540330047120 2748010 2 18337954605106853701 528886 8 18267298918585913184 53812653 166 18199747131772988152 63268167 104 18340209686602821745 7364860 26 18343021107817674920 8809292 202 18259990383133834819 > 234.09 4.72 2.2 0.57 1.99 0.15 0 1.02 0 -0.96 0 -0.02 -0.05 0 > 495388 > 1323 > 2 5 10 $$$$ 84677 Mrv0541 06191410013D 28 29 0 0 0 0 999 V2000 -1.5088 -3.2075 -0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4172 -3.2416 0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8911 1.8359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8609 1.8679 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0060 -0.9127 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2735 -0.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2944 -0.1697 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8816 0.1426 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8626 0.1551 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8812 0.1429 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8621 0.1549 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 0.8269 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0734 0.8475 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0965 0.8272 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0730 0.8473 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7045 1.1694 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6786 1.1936 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0348 -2.2803 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4224 -0.1176 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3994 -0.1110 -2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4217 -0.1171 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3988 -0.1113 2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5607 1.0870 2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5353 1.1109 -2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5653 1.0906 -2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5399 1.1136 2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1657 1.9902 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1345 2.0243 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 16 1 0 0 0 0 3 27 1 0 0 0 0 4 17 1 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 2 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 10 14 2 0 0 0 0 10 21 1 0 0 0 0 11 15 2 0 0 0 0 11 22 1 0 0 0 0 12 16 2 0 0 0 0 12 23 1 0 0 0 0 13 17 2 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 M END > 526 > 281.134 > C14H10Cl2O2 > 84677 > 6 > 1 > 28 1 -0.14 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 0.08 18 0.28 19 0.15 2 -0.14 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.45 28 0.45 3 -0.53 4 -0.53 5 -0.06 6 0.03 7 0.03 8 -0.15 9 -0.15 > 2 > 4 1 3 donor 1 4 donor 6 6 8 10 12 14 16 rings 6 7 9 11 13 15 17 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00014AC500000001 > 583021 > 20297 > 10498660 4 18343300357880487793 10618630 7 9295292746111527184 11725454 13 16735197502294577431 12173636 292 18267583696323714420 12251169 10 15719393940439645836 12363563 72 9583519819359606676 12500047 106 18341048644492960938 12633257 1 15647059286651627885 12707595 3 10375864165017721245 12730499 353 18339091389194008649 12788726 201 17830745609210992918 12892183 10 15647042729563199337 13134695 92 17685770229338012727 13140716 1 18335700525125100482 13764800 53 18341622563154735051 13965767 371 18114732768401934684 14123255 52 18410576184180299749 14787075 74 17916019247811203011 15309172 13 18334577944842296893 15342168 16 18408041784588591941 16752209 62 18122046865678737146 1741750 31 18411417353825622458 1813 80 17410499779758408190 18186145 218 18272664428113338388 18222031 100 11458430123971056601 19765921 60 18130216086885829555 204376 136 18409166623268883313 20510252 161 18053383485457524594 20600515 1 17038346335163258858 20671657 1 18266744584210585871 [...truncated...] > 362.43 7.5 2.84 1.27 0.24 3.51 0 -7.05 0 -0.1 0 0.01 -0.35 0 > 766711 > 2044 > 2 5 10 $$$$ 8559 Mrv0541 06191410013D 36 36 0 0 0 0 999 V2000 -2.1249 -0.4862 -0.2773 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3207 -0.3067 -0.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0364 0.2539 1.9006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 -0.7477 1.4925 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8228 1.3935 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5583 1.2063 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3527 -2.3705 -1.1218 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2570 -1.6312 -0.6173 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0019 -1.5495 0.1097 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0196 -1.5038 0.2579 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3837 2.5905 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3784 2.2162 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7059 0.3576 0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1743 -0.0326 0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2960 -3.5125 -0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0437 -2.8910 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5635 3.6003 -0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8175 3.4132 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4348 -2.7644 -1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8070 -1.7209 -1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8948 -0.7495 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9619 -1.6303 -1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9099 -1.1235 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4988 -2.1785 0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 -2.3647 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3070 -1.4510 1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4585 2.7484 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4589 2.1090 -0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2355 -3.1364 -0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5305 -4.0856 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8450 -4.1945 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4350 -3.7854 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9270 -2.9568 -0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3806 -2.8935 0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 4.5327 -1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 4.2011 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 11 2 0 0 0 0 5 13 1 0 0 0 0 6 12 2 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 17 1 0 0 0 0 11 27 1 0 0 0 0 12 18 1 0 0 0 0 12 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > 527 > 250.2903 > C14H18O4 > 8559 > 8 > 1 71 94 26 49 21 74 10 59 78 20 62 79 14 73 58 12 61 92 41 87 3 27 13 84 64 77 75 82 15 37 81 43 68 90 52 83 70 34 4 36 16 45 25 22 31 11 67 93 51 66 38 29 6 9 47 23 48 88 55 60 80 44 91 33 7 35 24 54 30 72 85 96 53 28 17 40 65 18 95 50 57 46 89 69 32 42 63 56 86 19 39 2 5 76 8 > 18 1 -0.43 10 0.28 11 -0.15 12 -0.15 13 0.63 14 0.63 17 -0.15 18 -0.15 2 -0.43 27 0.15 28 0.15 3 -0.57 35 0.15 36 0.15 4 -0.57 5 0.09 6 0.09 9 0.28 > 8 > 5 1 15 hydrophobe 1 16 hydrophobe 1 3 acceptor 1 4 acceptor 6 5 6 11 12 17 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000216F00000001 > 414265 > 25373 > 11578080 2 17844514699511844969 12107183 9 18341908407063245403 12553582 1 18333447616887937395 13009979 54 17987816209911306323 13083527 12 18119787330797490976 14863182 85 17693647521575706984 15669948 3 17827357675047154672 17539 30 18265604399242049308 18915476 22 17612885107224735883 19141452 34 18199756846977974979 20388580 30 18197494232722007607 20602899 9 17695335984910383569 20645477 70 17830439937032166703 20671657 53 18339077198147731151 21421566 26 18339370643271785134 21452121 199 18265601246862635040 23402539 116 17679033604106089614 23419403 2 17111782566791132057 23559900 14 17834110846044223098 23598288 3 18044678411329213660 23598291 2 18340777056383357259 257057 1 18410289224546189444 2748010 2 18260827081650247448 3057174 1 17179973341352304876 3060560 45 17398097744068947245 4280585 95 18336814360473894778 > 346.95 7.23 4.99 1.13 4.25 1.31 0.32 -12.62 -1.88 -1.14 -2.2 -0.5 -0.08 -0.85 > 704323 > 2025 > 2 5 10 $$$$ 8570 Mrv0541 06191410013D 34 35 0 0 0 0 999 V2000 -4.9332 -1.2277 0.2049 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7949 -1.5312 0.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 1.0133 2.2685 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5481 2.6358 -0.4901 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 2.6057 -0.4334 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2725 0.7034 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2799 0.6260 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 1.3792 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8711 0.5429 1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4888 1.2882 -0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9042 0.2153 -1.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2223 -0.7434 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1015 -0.1058 1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6761 0.5597 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7331 -0.5942 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6365 -0.8204 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1344 -0.4337 -1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4096 -1.4719 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5231 -1.7026 -1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6818 -2.9387 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4473 0.3354 -2.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2932 -1.2937 0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -0.2314 2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6367 1.0598 -0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5694 -0.7882 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3069 -2.5404 0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4384 1.4640 2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4798 2.9073 -0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4716 -2.1792 -0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9032 -2.4701 -1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7608 -0.8793 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1688 -3.4268 -0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2165 -3.1692 1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6986 -3.3436 0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 16 1 0 0 0 0 2 20 1 0 0 0 0 3 9 1 0 0 0 0 3 27 1 0 0 0 0 4 10 1 0 0 0 0 4 28 1 0 0 0 0 5 8 2 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 17 2 0 0 0 0 11 21 1 0 0 0 0 12 18 2 0 0 0 0 12 22 1 0 0 0 0 13 15 2 0 0 0 0 13 23 1 0 0 0 0 14 16 2 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 528 > 274.2687 > C15H14O5 > 8570 > 6 > 2 31 5 15 14 29 26 32 18 20 23 9 7 11 24 10 27 30 25 28 12 16 22 17 4 21 19 3 8 6 13 1 > 28 1 -0.36 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 0.08 17 -0.15 18 -0.15 19 0.28 2 -0.36 20 0.28 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.45 28 0.45 3 -0.53 4 -0.53 5 -0.57 6 0.09 7 0.09 8 0.4 9 0.08 > 4 > 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 6 6 9 11 13 15 17 rings 6 7 10 12 14 16 18 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 13 > 0000217A00000002 > 835282 > 35522 > 10366900 7 17385445397295292994 11578080 2 17916561212091251777 12236239 1 17988931110253766797 12363563 72 18187933820330805474 12596599 1 18058467412375704050 12892183 10 16128097732927716094 12916754 54 18410855417479149732 13009979 54 17988652839681141018 13533116 47 18341332301007232963 13911987 19 17755038714943731452 13955234 65 18196089065161481368 14178342 30 17630055857902742902 1420 369 18343301440227908318 14251764 38 11532779177941753582 14576447 43 18340488958229505118 15163728 17 13263221222501066143 15375462 189 17916865845572864861 15475509 35 17842273954991464787 17780758 139 17415271729443287162 1813 80 18270131123511366460 18186145 218 17022899051776237037 18222031 100 18411135801835224354 193927 3 18271536337678664519 19784866 240 18411702062818021519 200 152 18412824690054483019 20028762 73 18201714055112604302 20645477 70 18260260888763662100 20671657 53 18408606950264914605 20871999 31 16081087043792878087 21069387 34 18334864930499412195 21267 [...truncated...] > 382.24 10.07 2.41 1.19 2.55 0.05 0.43 8.38 -0.99 -2.55 -0.22 1.23 -0.19 -1.03 > 829262 > 2091 > 2 5 10 $$$$ 8571 Mrv0541 06191410013D 28 29 0 0 0 0 999 V2000 2.4129 -2.3204 0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3413 -1.3912 -1.8037 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0428 -2.0635 1.1930 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7453 1.7937 -0.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0380 1.2597 -0.3869 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2483 -0.2493 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3330 -0.3637 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0097 -0.9462 0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4081 -0.9577 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9327 -0.6189 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2634 1.1454 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9236 0.4124 1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5832 -0.2710 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1891 -0.0689 -1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4383 1.8319 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1799 0.9622 1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5983 1.1238 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8127 0.7217 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3858 1.7344 0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4382 0.6001 2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4840 -0.8286 -0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6837 -0.2558 -2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4450 2.9184 0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 1.5768 1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5177 -2.6685 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9274 -1.4448 -2.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4470 1.1479 -0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3256 0.9917 -1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 25 1 0 0 0 0 2 10 1 0 0 0 0 2 26 1 0 0 0 0 3 8 2 0 0 0 0 4 17 1 0 0 0 0 4 27 1 0 0 0 0 5 18 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 M END > 529 > 246.2155 > C13H10O5 > 8571 > 6 > 3 14 8 5 6 10 13 11 12 7 2 4 9 1 > 28 1 -0.53 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.08 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.45 26 0.45 27 0.45 28 0.45 3 -0.57 4 -0.53 5 -0.53 6 0.09 7 0.09 8 0.4 9 0.08 > 2 > 7 1 1 donor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 6 6 9 11 13 15 17 rings 6 7 10 12 14 16 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 72 > 0000217B00000003 > 597646 > 35523 > 11471102 20 18409169892103070408 11543360 7 16558473084182650672 11578080 2 11531614863815746903 12236239 1 18131065996288699443 12730499 353 18260275135465842107 13764800 53 16298659508524951853 14115302 16 17274813641062312855 14993402 34 17846215540487606185 15309172 13 17603583049510828995 15342168 16 17968104165179409005 15775835 57 18412826888988243309 16752209 62 16702019734536568467 16945 1 18338804403115108058 1813 80 17908702826610089778 18186145 218 18334579027342918966 19784866 34 18334295413878624880 19862831 5 17703791439638752137 19868273 293 17846494850753190559 20612939 158 18410015399459763708 20645476 183 18131345336920073351 20645477 70 18339644438557177238 20871999 31 17703499013054573895 21486144 27 18040157318289672158 22079108 93 18187935001610251691 22854114 59 17458065950124340569 231179 274 17822006519258234448 23402539 116 18409442626948148612 23402655 69 18343585139818180612 23559900 14 18270131244514800908 23598291 2 17916313731579383754 [...truncated...] > 341.08 8.1 1.9 1.16 0.73 0.35 -0.07 -4.23 -1.78 -1.35 0.05 0.84 0.24 -0.62 > 750848 > 184 > 2 5 10 $$$$ 8572 Mrv0541 06191410013D 26 27 0 0 0 0 999 V2000 0.9345 -1.0519 2.0533 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6041 -2.2575 -0.6895 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6473 1.1031 -0.0129 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8615 -0.4823 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7112 -0.2616 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5130 -1.0564 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5064 -0.5132 0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4308 0.0563 -1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7907 0.0241 1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7149 0.5935 -1.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6019 1.0891 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9701 -0.8494 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3949 0.5773 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7513 1.8517 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1195 -0.0867 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0099 1.2639 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9063 0.0703 -2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3220 0.0121 1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1803 1.0232 -2.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6428 1.5867 0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0831 -1.8993 -0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6666 2.9033 0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0999 -0.5440 -0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9048 1.8576 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5532 -0.9723 2.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9666 1.0081 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 25 1 0 0 0 0 2 6 2 0 0 0 0 3 13 1 0 0 0 0 3 26 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 12 21 1 0 0 0 0 14 16 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 M END > 530 > 214.2167 > C13H10O3 > 8572 > 6 > 1 2 > 26 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.45 26 0.45 3 -0.53 4 0.09 5 0.09 6 0.4 7 0.08 8 -0.15 9 -0.15 > 2 > 5 1 1 donor 1 2 acceptor 1 3 donor 6 4 7 8 9 10 13 rings 6 5 11 12 14 15 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 0000217C00000001 > 521569 > 25371 > 10498660 4 18272651195504300297 11031198 65 16487255465124570356 11132069 177 18409172086826233541 11471102 22 15719388430275855244 11578080 2 11527104413425467154 12236239 1 18113896078343425119 12251169 10 15502378945456602072 12788726 201 17393342313456081074 13538477 17 18261666086136109151 13764800 53 18342186544316863323 13965767 371 17901394385325271981 14739800 52 18198324343075022264 15207287 21 13406785640659602921 15309172 13 16298385786006323850 15775835 57 18334295353100444168 16945 1 18339091500145915367 1813 80 17533209757680749698 18186145 218 17346330270904897255 19862831 5 12463569586350464501 200 152 17167855396591486079 201361 129 18187642453791217946 20233049 118 18272086089318813672 204376 136 16805612511670062040 20510252 161 18202570566317063761 20645477 56 18200876279043988076 21524375 3 18333455347717793246 21713013 43 14188993593338775981 22854114 59 16587743139806315697 23048698 100 17821725018411213945 23402539 116 18202275926906816948 234 [...truncated...] > 311.66 7.41 1.56 1.23 0.37 0.13 0.25 -3.23 -0.01 0.87 -0.03 -0.96 0.2 -0.54 > 682496 > 1689 > 2 5 10 $$$$ 8575 Mrv0541 06191410013D 30 30 0 0 0 0 999 V2000 1.1550 0.4243 0.0508 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2734 0.2949 2.1734 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8715 -2.6674 -0.9409 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6993 -2.2344 0.9579 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 0.2681 -0.5879 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8908 0.0660 -0.1050 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4668 0.2466 0.5675 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8722 0.0451 -1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1674 0.6198 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8957 -0.4710 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1464 0.4286 0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 1.9146 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1266 -0.2599 -0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8523 2.1255 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6048 1.0384 -0.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4231 -1.8388 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3682 1.2194 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1867 -0.5120 -1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9688 -0.8783 0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1673 0.8697 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5236 -0.7141 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6946 1.0549 1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6429 -0.7706 -1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8419 0.9875 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8925 -0.0993 -0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0405 2.7658 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7436 -1.0855 -1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2251 3.1363 -0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5647 1.2030 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5496 -3.5859 -0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 11 2 0 0 0 0 3 16 1 0 0 0 0 3 30 1 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 15 2 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > 531 > 222.2372 > C12H14O4 > 8575 > 8 > 2 13 17 47 35 18 6 32 33 46 39 15 49 24 12 16 4 5 26 42 31 14 51 8 52 10 21 27 50 3 22 34 9 37 7 1 19 36 40 41 20 25 23 45 30 48 38 11 43 53 29 44 28 > 18 1 -0.43 10 0.09 11 0.63 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.63 2 -0.57 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.5 4 -0.57 7 0.28 9 0.09 > 6 > 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 hydrophobe 3 3 4 16 anion 6 9 10 12 13 14 15 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000217F00000002 > 404698 > 30505 > 10726558 24 18339358548638637045 107951 10 18187370912884783498 11127187 94 18202284735800344718 11315181 36 17775570823903664992 12186901 62 18407757040993686005 13675066 3 11530478952835275228 15163728 17 17680417858653227397 16945 1 18195496334563738017 17780758 139 10879445920290298244 17870717 6 18202014213533441334 18186145 218 18131060515747283048 187816 3 18060136509718329505 200 152 16128374861613638564 20325693 3 18409733958299602444 20645476 183 17894907434319440147 20645477 56 18335707126331318780 20645477 70 16917351420794752196 20671657 53 15123497134056134128 20871999 31 18410289233151740533 21637258 2 15123210175017902181 23175994 123 17203609297964786320 23402539 116 18412537695813065605 23403322 49 17418095403861660822 23526113 38 17345454041836871506 23557571 272 18124017181973003664 23559900 14 18201711869643234416 27216 239 12324237291183048630 2748010 2 17761745740494139731 298252 57 18188207598362430553 4175511 318 18335420162217293836 559249 18 [...truncated...] > 305.8 8.73 2.1 1.24 16.66 1.09 -0.37 -1.92 4.58 -2.61 0.21 0.3 0.05 0.02 > 629886 > 1758 > 2 5 10 $$$$ 86102 Mrv0541 06191410013D 43 44 0 0 1 0 999 V2000 6.3174 0.6850 0.5291 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4603 -0.6915 1.6348 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3725 1.5669 -0.2934 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3343 2.2982 -0.6914 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8495 3.5196 0.5108 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8051 -0.8617 0.3688 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0559 -2.3697 -0.1041 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2824 -0.5789 0.5736 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4446 0.1482 -0.6389 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0610 -2.4787 -1.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9792 -3.3342 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4326 -2.9042 0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5967 -0.6665 -0.6849 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0354 -0.3264 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2694 2.2795 0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 0.9893 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 -1.3363 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6701 3.4830 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7881 1.3033 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2365 -1.0224 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6771 0.2975 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1217 -1.2230 1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1794 0.4238 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0134 0.0725 -1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5184 -0.0613 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9459 -2.0043 -2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0987 -3.5316 -1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1796 -2.0496 -2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 -3.2018 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2560 -4.3737 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8989 -3.2609 1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4789 -2.9960 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2457 -2.2431 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6358 -3.8987 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2352 0.0199 -1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5896 -1.6535 -1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0197 -1.2700 2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1817 1.8753 0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7743 1.7800 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5732 -2.3668 0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0350 4.3467 -0.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1173 2.3362 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9178 -1.8165 0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 6 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 4 18 2 0 0 0 0 5 15 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 17 20 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 M END > 532 > 307.818 > C16H22ClN3O > 86102 > 8 > 2 13 1 36 24 35 23 20 32 26 5 14 18 19 34 22 25 28 7 29 17 33 31 12 27 15 21 30 6 10 11 4 16 8 9 3 > 23 1 -0.18 13 0.14 14 -0.14 15 0.04 16 -0.15 17 -0.15 18 0.37 19 -0.15 2 -0.68 20 -0.15 21 0.18 3 0.31 37 0.4 38 0.15 39 0.15 4 -0.71 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 0.28 9 0.26 > 6 > 7 1 2 acceptor 1 2 donor 3 3 5 15 cation 3 4 5 18 cation 4 7 10 11 12 hydrophobe 5 3 4 5 15 18 rings 6 14 16 17 19 20 21 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0001505600000002 > 617062 > 38291 > 10319926 262 18340750587037969890 10411042 1 18050286161360757175 10670039 82 18118133691717930228 1100329 8 18337114583367701417 11036077 51 18335696096581035274 11045515 52 18045491169829722679 11101153 10 18121499322337554716 11405975 8 18336824179148818394 11578080 2 17560222751897193296 12107183 9 18047180848945703074 12173636 292 18410292471678453159 12293681 160 18191561191048801791 12403814 3 18340215179950467459 12553582 1 18121232135898912038 12788726 201 18337936970330300227 13004483 165 18268983366342315959 13583140 156 17775272890343309242 138480 1 16536513264042451781 14081887 123 18339915030392617624 14142880 1 18260827060349036325 14178342 30 18334849511946835634 15042514 8 18408611378966968971 1741750 31 18268711619107386304 17492 89 18408603673785883002 17844677 252 18410016576766300804 18785283 64 17618232706574915371 19930381 70 17473260354321718744 200 152 18116141358655835214 20510252 161 18411703192383792875 20645477 56 18341055129244861440 2103 [...truncated...] > 413.23 9.4 4.17 1 16.39 1.89 -0.06 1.04 1.48 -6.35 0.07 -0.56 -0.33 -0.27 > 848271 > 2409 > 2 5 10 $$$$ 86132 Mrv0541 06191410013D 38 40 0 0 1 0 999 V2000 -0.1970 -4.9499 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1472 1.5235 1.4311 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1795 1.2123 -0.3765 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7168 0.1160 -0.9005 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1112 1.1496 0.5895 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8783 1.0710 0.4287 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2525 1.4927 0.0637 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7974 0.0857 -0.1913 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7241 1.5962 -0.4088 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3307 1.0503 0.0880 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8081 3.1323 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8320 1.6296 -0.7778 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2956 -0.4854 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4202 -1.1236 -1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1421 -1.1523 1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3893 -2.5180 -1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1111 -2.5467 1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9906 1.8280 0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2347 -3.2296 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8983 0.1181 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6638 0.9997 1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4437 2.0949 -0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9624 1.6525 0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1989 -0.6970 0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6456 -0.2136 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8644 1.2695 -1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7222 3.5626 0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0312 3.5691 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7575 3.4807 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8639 2.7226 -0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7245 1.3798 -1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0137 2.4813 1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5437 -0.5872 -2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0446 -0.6564 2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4876 -3.0369 -2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0095 -3.0884 2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7428 2.7330 1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6268 -0.6567 -0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 10 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 18 1 0 0 0 0 4 20 2 0 0 0 0 5 18 2 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 17 2 0 0 0 0 15 34 1 0 0 0 0 16 19 2 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 533 > 291.776 > C15H18ClN3O > 86132 > 8 > 2 22 7 3 16 8 11 33 18 34 31 4 6 13 19 15 30 17 27 24 21 26 23 14 10 29 5 32 25 20 1 9 12 28 > 31 1 -0.18 10 0.42 12 0.26 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.04 19 0.18 2 -0.68 20 0.37 21 0.1 22 0.1 23 0.1 24 0.1 25 0.1 3 0.31 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.71 5 -0.57 6 -0.19 7 -0.2 8 -0.2 9 0.09 > 56 > 7 1 11 hydrophobe 1 2 acceptor 1 2 donor 3 3 5 18 cation 3 4 5 20 cation 5 3 4 5 18 20 rings 6 13 14 15 16 17 19 rings > 20 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0001507400000002 > 523877 > 38297 > 10922049 32 18410296895457720969 11322862 65 18409731802394818494 11578080 2 16411817070346934443 116883 192 17763463215763201679 12035759 4 18126253464269970983 121448 382 18125411294018418477 12532896 13 18341045298017157254 12553582 1 17183356547558703858 12592029 89 18265336114115082017 12715332 25 18341897445404001875 12788726 201 17829338230037506626 12839892 36 18336814300180458971 13052359 8 18265610055967445263 13083527 12 17973704901728934715 14178342 30 18120360215326382672 14863182 85 18189919590123436271 14866123 147 18339073899618583754 15042514 8 18264489657718445650 15309172 13 18410298003707431273 16945 1 18041290914730650897 18186145 218 18201726106690076804 18915476 22 18045765802981384413 19591789 44 18410853287207415659 19930381 70 17906735796128971846 20028762 73 18127699438347132855 20197701 30 18410283709971451757 20567600 347 18261118422261230467 20905425 154 17761216514080841932 21421861 104 17907873812032691713 21524375 3 1841142167436235957 [...truncated...] > 392.65 5.56 4.75 1.11 0.57 6.75 0.1 -5.11 0.06 -1.03 -0.05 -0.13 0.26 0.16 > 827065 > 2243 > 2 5 10 $$$$ 86138 Mrv0541 06191410013D 41 43 0 0 1 0 999 V2000 7.3391 0.4925 -0.9191 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1026 1.3200 -0.8481 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9304 0.3746 -1.2830 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0330 2.0978 -0.2596 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2433 1.7725 2.3564 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 0.4467 0.0911 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6554 0.5827 -0.2485 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6593 1.1784 -1.0500 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2978 -1.0313 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 -0.0296 0.7931 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0501 0.1020 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0874 1.1867 1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8138 -1.5025 1.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1421 -1.8058 -0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6284 -0.9059 -0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7698 1.2284 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2006 -2.8411 1.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5290 -3.1444 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7426 2.3384 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0583 -3.6620 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9599 -0.7847 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1012 1.3497 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0991 0.8940 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6964 0.3431 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9054 1.6488 -0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8618 0.1361 -1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5242 0.7009 -2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2840 2.2058 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3815 -1.0905 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4844 0.4517 1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9463 -0.9100 2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7284 -1.4267 -1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0622 -1.7867 -0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 2.0181 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6129 -3.2450 2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4171 -3.7843 -1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2567 3.2079 0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3592 -4.7044 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4102 -1.5768 -1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6627 2.2343 0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0279 0.3787 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 3 23 2 0 0 0 0 4 19 2 0 0 0 0 4 23 1 0 0 0 0 5 12 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 13 17 1 0 0 0 0 13 31 1 0 0 0 0 14 18 2 0 0 0 0 14 32 1 0 0 0 0 15 21 1 0 0 0 0 15 33 1 0 0 0 0 16 22 2 0 0 0 0 16 34 1 0 0 0 0 17 20 2 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 24 2 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 534 > 336.818 > C19H17ClN4 > 86138 > 8 > 1 23 7 9 18 22 25 11 21 8 27 13 20 16 28 10 4 17 24 5 15 26 2 19 3 14 6 12 > 34 1 -0.18 10 0.14 11 -0.14 12 0.36 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.04 2 0.31 20 -0.15 21 -0.15 22 -0.15 23 0.37 24 0.18 3 -0.71 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.56 6 0.34 8 0.26 9 -0.14 > 6 > 6 1 5 acceptor 3 2 4 19 cation 3 3 4 23 cation 5 2 3 4 19 23 rings 6 11 15 16 21 22 24 rings 6 9 13 14 17 18 20 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0001507A00000001 > 603616 > 33217 > 10076449 9 18201444747824857835 10366900 7 17346598560970280282 105312 117 18261111833601862263 107951 10 18259705588110903266 11135609 187 18270962323736377912 11315181 36 17917994984391665296 11405975 8 18335976537229873600 11578080 2 17842270660408333153 12293681 160 17845366666124655457 12643181 29 18410859820649329630 12714826 92 18267020733427609458 12788726 201 17703225101114370992 12969540 114 18042107800594069637 13134695 92 9222356677423473011 14713325 29 18334576880302837435 15420108 30 15685072350235024384 17980427 23 16950569943370838398 200 152 14261345851696463116 21424621 283 18267870493155970553 21521721 280 18413387619113583209 23198884 109 18410856534302983428 23227448 37 18187644751419607052 23419403 2 15982829350718313771 23557571 272 18340210794904642710 23559900 14 18201993370221080208 3759504 43 18334289851653396391 4015057 19 17845642767617354008 4058900 60 18120659033112515873 4073 2 18335982060837338938 4258327 124 17968675911458221156 48498 [...truncated...] > 475.85 12.83 3.19 1.42 21.08 2.77 -0.49 -5.76 4.41 -4.98 -0.26 -0.77 -0.11 1.09 > 1016604 > 2627 > 2 5 10 $$$$ 86173 Mrv0541 06191410013D 44 47 0 0 1 0 999 V2000 2.1097 -1.1344 2.7238 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.8595 1.4783 -1.3174 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7249 -1.2926 0.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9130 0.1481 -1.5451 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5512 -1.8675 0.8555 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2838 2.1048 0.4965 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5712 3.0128 -0.4363 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6299 3.4976 0.6722 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7871 -0.2314 -0.1597 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1344 -1.7638 -1.1717 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1680 0.9662 0.7097 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0872 -0.5152 -2.0135 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3636 -0.6754 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5043 -2.4022 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9809 -1.0967 1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4263 -0.6561 -0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 -1.4972 1.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8882 -1.0566 -0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2682 -1.4771 0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.3873 1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5348 3.8412 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5671 -1.0785 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4894 0.2952 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6336 -1.6845 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5129 1.0900 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6571 -0.8898 -0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5968 0.4976 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3903 -2.4939 -1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1704 1.3108 0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2533 0.8154 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9427 0.1451 -1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0099 -0.7178 -3.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8449 -2.7326 -2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2415 -1.7048 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4824 -3.2664 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6763 -0.3412 -1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6402 -1.8260 2.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5891 -1.0528 -1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7268 1.7950 1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4353 4.7224 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6681 0.7790 1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6814 -2.7643 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4552 2.1694 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4954 -1.3653 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 27 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 19 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 20 1 0 0 0 0 7 21 2 0 0 0 0 8 20 2 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 M END > 535 > 406.263 > C19H17Cl2N3O3 > 86173 > 8 > 24 37 184 168 170 138 41 89 39 131 165 20 152 123 139 87 1 51 164 116 46 119 157 84 159 144 11 73 95 50 33 148 62 137 155 147 38 8 150 180 153 176 65 55 178 100 124 3 58 166 189 92 172 126 12 186 188 104 162 106 94 187 5 90 43 49 145 182 117 17 143 16 120 127 171 48 103 169 132 102 128 86 82 26 107 19 85 25 181 156 32 163 44 93 151 122 115 185 173 167 10 68 175 118 121 77 64 91 174 42 35 99 61 96 34 15 179 2 154 141 161 97 130 63 13 57 134 52 129 160 133 53 113 36 45 28 31 67 149 146 22 183 158 79 98 6 4 125 9 47 177 142 71 27 14 101 70 40 29 78 88 7 75 69 112 111 114 105 108 135 54 140 59 72 76 23 81 21 56 66 60 30 110 109 18 83 136 74 80 > 35 1 -0.18 10 0.28 11 0.26 12 0.28 13 -0.14 15 0.18 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.18 20 0.04 21 0.37 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.18 3 -0.56 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.56 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.17 6 0.31 7 -0.71 8 -0.57 9 0.7 > 6 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 6 8 20 cation 3 7 8 21 cation 5 3 4 9 10 12 rings 5 6 7 8 20 21 rings 6 13 15 16 17 18 19 rings 6 22 23 24 25 26 27 rings > 27 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0001509D00000018 > 789574 > 4848 > 10366900 7 17748826306884463787 10764073 3 18044349829948344304 11089746 13 18188196680861518863 11595378 159 14852148595708994789 11720765 8 18341896281853499684 12166972 35 17989489623727283891 12403259 415 18187368766180980251 12596602 18 13407079163700333733 12617007 42 18343586235366942708 12788726 201 18119540842967323250 13583140 156 18266752457070496047 13878862 14 17315883669562952511 14251764 38 18337387275068018877 14341114 328 12685099206305276191 14347329 18 17095796604215738733 14537116 161 18410291368631786445 14848178 96 18115020930880004669 15183329 4 18337958870015322495 15210252 30 17603875528442205148 15238133 3 18040987406486861432 15475509 84 17463101584451694217 16126227 98 8717385007148938606 16992610 120 9942938124389507802 17349148 13 16343437158062956191 17844677 252 18341055211440414975 17980427 26 17971453325232819990 18681886 176 18342450448203233363 20764821 26 17971450933258264101 20832881 197 18260267413125453178 21033648 29 1782201314 [...truncated...] > 526.84 12.59 3.39 1.75 17.5 4.12 -0.49 -2.24 6.94 -2.51 -0.25 -1.59 -0.62 1.33 > 1136878 > 2936 > 2 5 10 $$$$ 86291 Mrv0541 06191410013D 22 24 0 0 0 0 999 V2000 2.4181 3.1109 -0.0007 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 3.1112 0.0001 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2111 -1.8257 -0.0002 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.2108 -1.8262 0.0014 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2433 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 -1.6104 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1616 0.5134 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1617 0.5135 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1615 -0.8808 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1618 -0.8805 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3668 1.2147 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3667 1.2150 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3666 -1.5822 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3670 -1.5819 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 0.5142 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5734 0.5147 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5733 -0.8818 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5735 -0.8813 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3568 -2.6694 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3572 -2.6691 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5175 1.0549 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5175 1.0555 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 M END > 536 > 499.775 > C12H4Br4O2 > 86291 > 6 > 1 > 22 1 -0.11 10 0.08 11 0.11 12 0.11 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.11 18 0.11 19 0.15 2 -0.11 20 0.15 21 0.15 22 0.15 3 -0.11 4 -0.11 5 -0.17 6 -0.17 7 0.08 8 0.08 9 0.08 > 4 > 9 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 acceptor 1 6 acceptor 6 5 6 7 8 9 10 rings 6 7 9 11 13 15 17 rings 6 8 10 12 14 16 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001511300000001 > 481631 > 45749 > 10366900 7 17821733831578909538 10608611 8 18410571790423546144 10967382 1 18194682807006159457 1100329 8 17470725503478902547 11471102 20 18410008870851199262 12032990 46 18410857659151644707 12403259 226 18410569591400465989 12403260 363 18410852165888317221 12916754 54 18411420626690980801 13140716 1 18410582807441623353 13288520 33 18411983520614973262 13675066 3 18060128804963556506 138480 1 15312379608409754921 14178342 30 18265880389835667000 15196674 1 18410855460128161792 15375462 6 18338236093016283269 15442244 35 18410575050693893112 15536298 74 18341894117062771312 16945 1 18410855460128213765 17492 89 18410573998047545683 17802600 8 18410852165888252258 17804303 29 18410578357665528916 18186145 218 17749101210076148463 200 152 18201997737801776287 20028762 73 18272929461882543623 20510252 161 18342176661454898409 20645477 70 18337669818768685430 21267235 1 18410863156710134371 21501502 16 18410579482715170093 21792934 111 18412819210335668281 221490 88 18 [...truncated...] > 382.46 9.46 3.25 0.64 0 2.6 0 -5.51 0 0 0 0 0.02 0 > 790824 > 2301 > 2 5 10 $$$$ 86300 Mrv0541 06191410013D 22 24 0 0 0 0 999 V2000 -2.0587 3.3128 0.0018 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.0578 -3.3130 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.9963 1.6709 0.0008 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.9955 -1.6716 0.0012 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4055 1.7306 0.0020 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4052 -1.7303 0.0033 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.2355 1.4270 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2354 -1.4268 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 0.6971 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 -0.6969 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3972 0.6971 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3971 -0.6971 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1312 1.3985 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1313 -1.3984 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 1.3984 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6023 -1.3985 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3378 0.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3379 -0.6979 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 0.6979 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 -0.6981 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5874 2.4858 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5872 -2.4859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 M END > 537 > 657.567 > C12H2Br6O2 > 86300 > 6 > 1 > 22 1 -0.11 10 0.08 11 0.08 12 0.08 13 0.11 14 0.11 15 -0.15 16 -0.15 17 0.11 18 0.11 19 0.11 2 -0.11 20 0.11 21 0.15 22 0.15 3 -0.11 4 -0.11 5 -0.11 6 -0.11 7 -0.17 8 -0.17 9 0.08 > 4 > 11 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 hydrophobe 1 7 acceptor 1 8 acceptor 6 11 12 15 16 19 20 rings 6 7 8 9 10 11 12 rings 6 9 10 13 14 17 18 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001511C00000001 > 627848 > 55902 > 10319926 262 18268973368259396602 10411042 1 17762338419821794167 10608611 8 18412260623441512080 10616163 171 18339645667149990974 10967382 1 18266741457832551239 11578080 2 17058632182998592795 12107183 9 17831574272095990970 12173636 292 18338232657306145453 12236239 1 18040434399878589016 12390115 104 18200612318764991505 12403259 226 18413101775279757377 12553582 1 18267574887636083299 12788726 201 18334570274173144705 13140716 1 18338519741383466059 138480 1 16753250113186288683 13862211 1 18412260679598126199 14341114 176 18408891724087718800 14790565 3 18124601886268640401 15042514 8 18409171034707133843 15196674 1 18410573985272770444 15442244 35 18337670811370049074 15536298 74 18412826885188855684 16945 1 18410856564182670223 17492 89 18410292476127070050 17804303 29 18412827975504004372 1813 80 17167579401861098932 19591789 44 18337954472026476267 200 152 18131630101530307435 20510252 161 18342740693708455745 20645477 70 18342178856499951014 21065198 57 18 [...truncated...] > 435.51 11.52 3.38 0.65 7.24 0 0 0 -0.01 -2.2 0 -0.02 0 0 > 875326 > 2696 > 2 5 10 $$$$ 86367 Mrv0541 06191410013D 32 34 0 0 0 0 999 V2000 0.6674 0.2536 0.2148 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2745 -2.0412 -0.2012 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9744 -1.3717 -0.1948 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3457 1.9531 0.6431 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3096 2.6634 -0.2538 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8568 3.0391 -0.2627 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9800 0.5385 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9841 -0.3991 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5682 -1.6858 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3864 -1.0373 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5817 -2.7694 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1587 -0.6103 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3428 -1.2070 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1459 0.7396 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5141 -0.4540 0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3172 1.4927 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5013 0.8958 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4022 2.2096 1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6970 2.1631 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0062 3.3570 0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5781 3.9847 0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2786 2.7787 -1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0320 -0.1481 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -2.5393 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1646 -2.8818 0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1012 -3.7297 -0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 -2.3740 -0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3659 -2.2578 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2596 1.2340 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4362 -0.9187 0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3102 2.5414 -0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4138 1.4815 0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 2 10 2 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 14 29 1 0 0 0 0 15 17 2 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 M END > 538 > 225.289 > C14H15N3 > 86367 > 6 > 1 18 11 10 13 16 8 19 7 20 3 21 5 14 4 12 6 15 2 9 17 > 29 1 -0.62 10 0.72 11 0.14 12 0.1 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.1 19 0.1 2 -0.62 20 0.1 21 0.1 22 0.1 23 0.15 27 0.4 28 0.15 29 0.15 3 -0.6 30 0.15 31 0.15 32 0.15 4 -0.07 5 -0.2 6 -0.2 7 0.28 8 -0.15 9 0.17 > 36 > 5 1 1 acceptor 1 3 donor 4 1 2 3 10 cation 6 1 2 7 8 9 10 rings 6 12 13 14 15 16 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0001515F00000001 > 554913 > 25371 > 10366900 7 17749678389673044211 10465860 228 18412546534897809064 10608611 8 18408318882951124397 11471102 20 18340764853780090383 11615756 256 18412267233544049265 12173636 292 17619063275861598116 12403259 226 18262514789059000205 12507557 5 18340483370419030787 12788726 201 17613158464845515890 12916754 54 18412265030515781763 138480 1 18338797819236302044 14026960 21 18337112379600812859 14123255 52 18124031497004178584 14250199 8 18412256221221021927 14415576 193 18411701023229921453 14648413 74 18409166631964520994 15196674 1 18410573994448423401 15442244 35 18268994193590566976 15536298 74 18412263956230469885 1601671 61 18411136922995456564 17041 50 18265612087317976342 17134986 127 18194125355069936580 17492 89 18411135874681467399 17804303 29 18263087621801027231 18186145 218 18272940418353495419 18785283 64 18261956349143213756 20645477 70 18410567392746131407 20671657 1 18412829096464166484 20671657 53 18198630921433586858 20681677 76 18335132094935204023 [...truncated...] > 334.91 8.39 3.21 0.69 7.24 0.95 -0.02 0.39 -0.33 -4.31 0.31 0.01 0.08 0.41 > 717588 > 1812 > 2 5 10 $$$$ 86398 Mrv0541 06191410013D 24 26 0 0 0 0 999 V2000 -3.0065 1.9715 -1.0151 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6386 2.0730 1.1397 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0315 1.2069 -0.2053 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1187 0.0637 0.2048 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1888 0.7801 -1.7376 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4880 0.1995 2.9173 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3009 -0.8347 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8827 -0.1462 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5416 -0.1569 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0735 -0.7985 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2559 -2.2290 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4426 1.3170 0.0305 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1444 -2.1742 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5156 0.3272 0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9839 0.1366 -1.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9594 -2.8947 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5227 0.9017 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5004 0.2570 1.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1597 -2.8216 -0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0832 -2.6839 0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5552 -0.0509 -2.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9752 -3.9799 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4458 1.3858 -0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7457 1.1138 -2.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 5 24 1 0 0 0 0 6 18 3 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 13 2 0 0 0 0 11 16 2 0 0 0 0 11 19 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 M END > 539 > 248.185 > C12H6F2N2O2 > 86398 > 6 > 1 4 5 6 3 2 > 24 1 -0.34 10 0.08 11 -0.15 12 1.24 13 -0.15 14 0.02 15 -0.3 16 -0.15 17 -0.3 18 0.54 19 0.15 2 -0.34 20 0.15 21 0.15 22 0.15 23 0.15 24 0.27 3 -0.36 4 -0.36 5 0.03 6 -0.56 7 0.05 8 0.08 9 -0.05 > 16 > 8 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 acceptor 5 3 4 8 10 12 rings 5 5 9 14 15 17 rings 6 7 8 10 11 13 16 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001517E00000001 > 316399 > 40752 > 11221954 11 17488441118198415552 11640471 11 17749392606596033820 11725454 13 17056352770961474096 12716301 132 18341893030167280330 13134695 92 16415487017571314728 13140716 1 17978241778710355523 13294875 104 17985542247997639226 13538477 17 18042117829189717886 13764800 53 18340218452562221707 13878862 14 17257376242010072257 13898156 1 17896026805981487762 13965767 371 17969222235519607148 14787075 74 16092647648392162678 14817 1 14823550345082631442 15669948 3 18262237849267372550 15852999 172 18120346818885659871 16752209 62 18335974376360540431 16945 1 18339081617579349407 18186145 218 17775290438872721025 19049666 15 17845947268293149906 20510252 161 18269285718922632003 20511035 2 18339356345067856278 21486144 27 16557915687268684098 21524375 3 18269837523615463287 22112679 90 17968366957491142558 22149856 69 18120942703778129989 23175994 123 16844474716184476148 23236772 104 17605282984797708886 2334 1 18337962194662491799 23493267 7 17750254554749997235 235 [...truncated...] > 334.18 5.42 2.34 1.67 1.31 0.82 -0.92 -2.24 -0.1 -2.64 0.04 2.09 -0.39 -0.06 > 75514 > 1769 > 2 5 10 $$$$ 86429 Mrv0541 06191410013D 37 38 0 0 0 0 999 V2000 3.6305 1.4791 0.0661 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3864 -4.2017 0.0245 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0319 -1.6774 -0.0919 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3158 0.2244 -1.1067 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3213 0.1436 1.0721 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9571 1.5109 0.1042 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1326 3.0112 0.0683 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7242 1.2830 -0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0441 -0.5325 0.0091 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3219 -1.0628 -0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9148 2.1422 -0.0870 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8986 -0.1550 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8021 1.8873 1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6565 1.8611 -1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4199 1.8104 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2725 0.8171 0.0943 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0481 -0.7791 1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9028 -0.8098 -1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2147 -2.1640 1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0695 -2.1946 -1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2256 -2.8718 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1046 0.7549 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2418 -0.1220 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6994 -0.3544 -0.0349 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5930 3.1895 -0.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6213 2.6152 1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2637 0.8947 1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2412 1.9978 2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9903 1.9525 -2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4671 2.5869 -1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1161 0.8678 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3491 0.2067 1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3236 0.1914 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0285 -0.2364 2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7708 -0.2907 -2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3334 -2.6917 2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0755 -2.7461 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 21 1 0 0 0 0 3 24 1 0 0 0 0 4 24 1 0 0 0 0 5 24 1 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 7 15 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 22 2 0 0 0 0 10 23 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 25 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 23 24 1 0 0 0 0 M END > 540 > 363.331 > C14H13F4N3O2S > 86429 > 8 > 1 81 104 96 127 129 256 71 197 174 153 91 179 122 198 65 103 262 170 7 28 89 267 173 80 52 168 187 230 2 161 134 220 177 202 49 105 124 27 193 131 189 60 44 218 102 201 92 258 73 47 232 210 130 94 226 255 259 78 38 56 30 214 221 222 212 70 203 123 191 120 215 31 235 87 217 246 252 14 63 155 82 111 144 176 209 86 263 180 223 53 147 225 136 199 75 231 164 245 88 4 239 160 45 244 182 3 163 204 192 172 77 190 251 213 109 54 237 149 205 157 196 69 36 142 61 26 194 159 132 19 58 257 266 39 250 247 211 224 99 62 169 175 150 5 112 74 265 151 110 178 121 238 84 68 228 152 50 242 128 23 48 143 11 137 158 188 25 138 37 67 118 240 55 227 229 243 236 22 43 254 185 261 101 116 66 140 76 16 148 260 83 64 9 95 186 126 141 35 248 29 40 165 72 108 241 97 184 135 18 133 219 106 10 171 206 117 113 183 100 24 249 107 42 90 166 57 32 41 119 208 114 85 162 13 253 207 125 17 20 216 167 200 6 21 233 139 12 154 59 234 51 98 15 156 115 195 8 79 33 93 181 264 34 46 146 145 > 26 1 -0.08 10 -0.34 11 0.3 12 0.12 15 0.57 16 0.34 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 0.19 22 0.44 23 0.2 24 1.2 3 -0.34 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.34 5 -0.34 6 -0.34 7 -0.57 8 -0.48 9 -0.34 > 7 > 5 1 10 acceptor 1 7 acceptor 3 11 13 14 hydrophobe 5 1 9 10 22 23 rings 6 12 17 18 19 20 21 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001519D00000001 > 666577 > 25372 > 10366900 7 17774429491193131392 10616163 171 18412263934581768030 107951 10 17749671788587839707 11315181 36 17775279460989508296 11370993 144 17203062785046144922 11405975 8 18413671322561421408 11524674 6 17561082471290073743 11809386 21 18187075195906977835 12035758 1 18268734774331062417 12555020 224 18338506466119660613 12616971 3 17385447613862369292 12643181 29 18339079285955452526 12760667 363 18269834375932150871 12788726 201 17701254724759323273 13257819 101 16372680732374379461 13911852 28 17834396001512948895 14659021 117 18191297384850167970 14844126 61 18410854391135395443 14866123 147 18411704322778200667 15042514 8 18410578414070114817 15250474 111 18261099756576507666 15537594 2 17968098581922079032 15849732 13 17748828484755169317 17093844 174 18342168973605707296 17349148 13 17822012042934135544 17780758 139 17846789519679654426 17844677 252 18340209699740911484 18927931 339 18411706503898575630 19141452 34 18410014312480116457 20681677 155 18338795 [...truncated...] > 441.98 14.04 3.45 1.08 25.66 2.11 0.05 1.57 0.29 -5.8 0 -1.03 0.11 0.19 > 921948 > 2547 > 2 5 10 $$$$ 8663 Mrv0541 06191410013D 19 20 0 0 0 0 999 V2000 -3.4337 -0.7444 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2372 -0.6252 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4495 0.7741 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 -1.1204 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6586 1.6368 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3454 -1.4879 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7637 1.2694 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1662 -0.2487 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9575 1.1273 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6442 -0.9785 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 0.3975 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2573 -2.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5190 2.7158 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 -2.5670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9506 2.3413 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7977 1.8166 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4926 -1.6566 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8643 0.7934 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0626 -0.0024 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 12 1 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 M END > 541 > 144.1699 > C10H8O > 8663 > 4 > 1 > 17 1 -0.53 10 -0.15 11 -0.15 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.45 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 0.08 9 -0.15 > 0 > 3 1 1 donor 6 2 3 4 5 8 9 rings 6 2 3 6 7 10 11 rings > 11 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 000021D700000001 > 305971 > 15249 > 10857977 72 18411127039542459744 11206711 2 18335985268107160772 11471102 20 18410288121140183293 12032990 46 18410300219699409867 12897270 3 18410011030945299636 12932764 1 17274813662420890292 14128692 85 18412268302700294284 14325111 11 18410856546781495296 16945 1 18410856585525689860 17844478 74 18113627785048698257 17990270 104 18339925905186396926 193761 8 17762336912039463459 19973954 147 18339362950774419508 20201158 50 18408039619487094747 21040471 1 18410575106523037248 21501502 16 18338238158911123520 23402655 69 18267848512030015917 23463225 33 18335700512123471690 23552423 10 18261115136363166606 23559900 14 17406273227787964750 241688 4 18263645065326832720 2748010 2 18338796689290358940 369184 2 18411135805544349881 5084963 1 18343584023142137840 528886 8 18339637953256514242 > 220.51 4.23 1.69 0.61 0.71 0.17 0 -0.63 0 -0.09 0 -0.03 0.01 0 > 486133 > 1196 > 2 5 10 $$$$ 8690 Mrv0541 06191410013D 26 27 0 0 0 0 999 V2000 0.1137 0.4311 0.4879 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3459 -1.7480 0.8458 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2002 -0.6592 -1.5488 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0734 -0.0899 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4885 0.4085 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2224 -0.6717 0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9381 -1.0850 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5664 0.9627 0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0551 1.4675 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -0.1501 -0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5946 -0.6937 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4273 1.4453 -0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1970 0.3648 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2958 -1.0274 -0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9240 1.0201 0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7886 0.0250 0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7476 -1.4923 1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 -1.9136 -1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9197 1.7593 0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4559 2.3086 -0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8962 2.2696 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2650 0.3596 -0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9691 -1.8024 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3088 1.8411 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8457 0.0700 0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2719 -1.5973 0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 26 1 0 0 0 0 3 10 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 11 2 0 0 0 0 6 17 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 15 2 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 16 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 M END > 542 > 214.2167 > C13H10O3 > 8690 > 6 > 1 43 36 18 42 41 9 45 38 10 32 3 35 8 30 19 47 2 29 34 4 28 23 46 6 12 31 11 44 5 26 7 22 17 27 25 40 16 24 37 15 21 14 33 39 20 13 > 26 1 -0.23 10 0.63 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.45 3 -0.57 4 0.09 5 0.08 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > 3 > 4 1 2 donor 1 3 acceptor 6 4 7 8 14 15 16 rings 6 5 6 9 11 12 13 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 000021F200000001 > 523185 > 20297 > 10062212 137 18201996638337582471 10616163 171 18269838773272014135 10912923 1 18341615940410006065 11471102 20 17967813864545850064 11615757 297 18187361038796433905 12107183 9 17833833772327173513 12236239 1 18342741823406134592 12251169 10 18341895182124983463 12346177 29 16056587798859635725 12670546 56 18412820300371300041 13167823 11 18409730672850230371 13296908 3 15647049374056473653 13533116 47 18334856130211955067 13675066 3 17346877840675442070 13760787 19 18412548746700380567 13760787 5 18408320003879488597 14252887 29 16732702761639692996 14386348 63 15719392841075464497 15375358 24 15068616110941258833 17834072 33 18335702783860497471 1813 80 18041851588836488158 18186145 218 17312819381367733768 19026448 5 18410576201512896385 19050596 39 18342176669933920043 19422 9 18410855481608286034 200 152 18335977640835878431 20233049 118 17632581560755661928 20279233 1 15574710313568615753 20281475 54 18410004468261911351 20645477 70 17894623743187233538 2106519 [...truncated...] > 311.66 10.1 1.41 0.99 1.75 0 -0.1 0.99 1.33 -0.69 0.04 0 0.08 -1.39 > 676146 > 168 > 2 5 10 $$$$ 8697 Mrv0541 06191410013D 26 25 0 0 1 0 999 V2000 -1.2508 -1.8467 0.9194 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1731 -1.3509 -1.2901 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8334 0.4476 0.2917 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5341 0.9421 -0.2148 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7401 0.1182 0.2574 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9572 1.3904 -0.1745 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1007 0.5523 -0.2928 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1005 -0.9914 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3268 0.9829 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2669 -0.2444 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8078 0.4742 1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 1.9830 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5301 0.9466 -1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5887 -0.9343 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7735 0.1542 1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7402 2.4115 0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9967 1.4145 -1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0959 0.4565 -1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2579 1.6138 -0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3250 0.9282 1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0785 1.7198 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6387 0.0112 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2105 0.1079 -0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1617 -1.3083 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3243 -0.1363 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4207 -2.7644 0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 26 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 M END > 543 > 144.2114 > C8H16O2 > 8697 > 6 > 2 45 75 35 28 86 66 24 4 25 81 41 78 39 64 79 59 30 85 20 65 50 37 69 83 54 52 72 48 10 22 71 82 67 36 63 42 76 8 70 33 60 13 74 56 77 26 80 11 58 15 57 68 23 38 53 62 9 43 84 51 73 18 61 3 34 32 1 29 49 31 55 47 21 6 12 7 44 46 17 19 27 40 16 14 5 > 5 1 -0.65 2 -0.57 26 0.5 3 0.06 8 0.66 > 5 > 6 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 1 9 hydrophobe 3 1 2 8 anion 5 3 4 5 6 7 hydrophobe > 10 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 000021F900000002 > 49777 > 30507 > 11062470 55 15410890739030741280 12932764 1 16009019623239151928 13380535 76 18412263900237756430 14325111 11 18338800000879260841 14577589 140 18343867723144087870 14993402 34 18260261936989234253 15310529 11 14779533574517917496 20279233 1 17346602967691096060 20645464 45 18060424603265828676 20871998 184 18271533099209714535 23235685 24 18343017748863248529 23380061 50 17560788953615402944 23402539 116 17917138416956277221 23552423 10 18043532935067164572 3248919 1 18115298003572934172 366044 4 18273213058772421221 528862 383 17751071410332698251 6333449 129 18202558492747217661 > 194.06 5.9 1.55 0.84 5.61 0.55 0.1 -1.19 -0.6 -1.13 -0.01 -0.2 0.26 -0.16 > 352795 > 1246 > 2 5 10 $$$$ 8814 Mrv0541 06191410013D 37 37 0 0 0 0 999 V2000 4.2035 1.1372 -0.1030 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8634 -1.3321 0.1400 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3114 0.9989 -0.0345 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9925 -0.3681 0.6562 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5216 -0.6574 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7442 -2.4855 1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2913 -2.0066 -1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4045 1.6939 0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9017 0.8054 -1.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1117 1.9503 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 -0.1058 1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1767 -0.6433 -1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2803 0.5047 1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4295 -0.0328 -1.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9814 0.5412 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9277 -0.9473 0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7758 -0.1385 1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5494 -2.1266 2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 -3.1783 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6734 -3.0666 1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6123 -2.8248 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2898 -2.4502 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3302 -1.3245 -2.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0500 1.8848 1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3059 1.0742 0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6978 2.6577 0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6578 0.0133 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3827 1.7252 -1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1286 0.5674 -2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4373 2.9489 -0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6304 2.0768 0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3749 1.6345 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4991 -0.1150 2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7983 -1.0734 -2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6984 0.9502 2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9714 -0.0073 -2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4293 1.4799 0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 37 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 14 2 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 M END > 544 > 206.3239 > C14H22O > 8814 > 6 > 1 5 4 3 2 > 13 1 -0.53 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.08 2 0.14 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 5 -0.14 > 3 > 4 1 1 donor 3 2 6 7 hydrophobe 4 3 8 9 10 hydrophobe 6 5 11 12 13 14 15 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0000226E00000001 > 606732 > 20297 > 1 1 18122065299635933247 11471102 22 13984658170435925480 12138202 97 18272929444633088966 12251169 10 14923953348599690641 12423570 1 15084294979065354379 124424 183 18201999928641116818 12491281 212 18273493468196309381 12532896 13 18409735040726507851 13299463 15 16200422598337566991 13538477 17 17822291326855117498 13764800 53 18335714831507604569 13839132 238 18413110537123213324 14817 1 11689340854733718479 15375462 478 15647061443078261877 15775835 57 18339078194495494345 16945 1 17988065786023185643 18186145 218 18200036118541666588 18534176 82 18271243927656786518 19837323 101 18335708272823803859 20525323 117 18337111292773698462 20645476 183 17894351081266785547 21296965 12 18260545576729377063 21501502 16 18271800211963701222 21524375 3 18339638928324873163 21947302 44 18059017168310697110 22802520 49 18199766781279703998 23402539 116 18267296706830970519 23419403 2 17194099544908694927 23557571 272 18198918083120765556 23559900 14 18342742906418193234 25 [...truncated...] > 302.82 5.29 2.15 1.39 2.11 0.81 0.13 -3.45 0.34 -1.29 -0.24 -0.12 0.26 0.01 > 615427 > 1784 > 2 5 10 $$$$ 89440 Mrv0541 06191410013D 45 46 0 0 1 0 999 V2000 4.2124 -0.6096 1.0829 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0201 1.1771 -0.0147 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9909 -0.0006 -0.3653 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2064 -1.7884 0.0353 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6114 -1.2689 0.4040 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5483 0.7089 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1767 -0.6567 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3440 1.7968 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2115 2.2754 -1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4801 0.2917 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 -2.4443 -1.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8615 -2.8817 1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4809 1.6799 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1988 -0.9851 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 1.3292 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1898 -0.0065 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8605 2.4101 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5881 -0.4147 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3218 -0.6127 -1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8959 -0.2125 -1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6675 -1.0683 1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3525 -2.0568 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6681 2.6254 1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3582 2.2084 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2483 1.0631 2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6394 3.1837 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8970 1.9154 -2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2555 2.5936 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8134 1.1935 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0930 -0.5366 -0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7052 0.4026 0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 -2.9331 -1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0125 -3.2105 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4130 -1.7130 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6644 -3.6257 1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0521 -3.4299 0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 -2.4492 2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2248 2.7365 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 -2.0280 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4682 2.3843 -0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4078 3.4059 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 2.2981 0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6579 -0.3984 -2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6578 -1.6502 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1747 0.0693 -1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 2 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 M END > 545 > 258.3984 > C18H26O > 89440 > 6 > 4 1 2 3 > 14 1 -0.57 13 -0.15 14 -0.15 15 -0.14 16 0.09 17 0.14 18 0.42 19 0.06 2 0.14 38 0.15 39 0.15 4 0.14 6 -0.14 7 -0.14 > 18 > 5 1 1 acceptor 3 2 8 9 hydrophobe 3 4 11 12 hydrophobe 6 2 3 4 5 6 7 rings 6 6 7 13 14 15 16 rings > 19 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 00015D6000000004 > 743945 > 2539 > 10608611 8 18338513148677361576 10967382 1 18410009914211565610 11132069 177 18342734134950334251 11578080 2 16842747516023423011 11680986 33 18266743673714150105 12011746 2 18409732824649698159 12403814 3 17676207940083123436 12592029 89 18188771630932206851 12715332 25 18202279221410658743 13027679 85 17766845296804032737 13140716 1 18338514273768636130 13221675 6 18407759231290097298 13380535 76 18412263913164966703 14115302 16 18187655720997877870 14178342 30 18054787278148572681 14223421 5 18123753320767800320 15042514 8 18337954592686916011 15099037 51 18411419492534862607 15196674 1 18338516451712537765 15209289 33 18271250426026753521 15309172 13 18336834069746240577 15442244 35 18410571799524910968 15536298 74 18342175617793812280 16752209 62 18336251375864913723 16945 1 18408325458113414507 17802600 8 18408879629180335853 17804303 29 18410016550141818252 18186145 218 18271525286801534856 19591789 44 18336265648015052963 200 152 17988634195233624029 20028762 [...truncated...] > 385.14 6.84 2.86 1.09 3.92 0.42 0.06 -0.6 0.47 -0.93 -0.06 -0.03 0.19 0.13 > 807435 > 2209 > 2 5 10 $$$$ 89594 Mrv0541 06191410013D 26 27 0 0 1 0 999 V2000 -1.7023 -0.7962 -0.0339 N 0 0 1 0 0 0 0 0 0 0 0 0 2.2968 -0.7091 1.2171 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 0.3095 -0.5713 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4955 1.5824 0.0436 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6857 1.0984 0.8596 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0281 -0.2382 0.2329 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5872 0.1544 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7618 -1.9503 -0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5569 0.7025 -1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0008 -0.5357 0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9009 0.5451 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2156 -0.1627 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0084 0.3665 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8454 2.2456 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8018 2.1528 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3896 0.9650 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 1.8029 0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6094 -0.8662 0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6021 -0.0880 -0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3643 -2.7460 -0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7627 -2.3668 -1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1975 -1.7036 -1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2798 1.2544 -1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3027 -0.9778 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6775 0.9638 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2491 -0.3134 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 10 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 2 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > 546 > 162.2316 > C10H14N2 > 89594 > 6 > 3 8 5 2 1 4 6 7 > 14 1 -0.81 10 0.16 11 -0.15 12 0.16 2 -0.62 23 0.15 24 0.15 25 0.15 26 0.15 3 0.41 6 0.27 7 -0.14 8 0.27 9 -0.15 > 2 > 4 1 1 cation 1 2 acceptor 5 1 3 4 5 6 rings 6 2 7 9 10 11 12 rings > 12 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 00015DFA00000003 > 287208 > 20297 > 10857977 72 17775003526630995877 11031198 65 15195570112767051744 124424 183 16630243602600998766 12716758 59 17917438587693076950 12932764 1 18260546727622590676 13024252 1 16226046682879912029 13538477 17 18408885174204472783 13581323 91 18343582940815744751 14144814 61 18408043996021716112 15669948 3 18342177807847078535 15775835 57 18335709325059071392 16945 1 18272369771797619637 17844478 74 16200440186260247257 19422 9 18261119568669312802 20645464 45 17275099513985106371 20871998 184 18059580243045283455 21061003 4 15791740684565994036 21930827 45 17775288257134836167 22445834 79 18114461171538339858 23236772 104 18187931711079941641 23402539 116 17917418822849705989 23552423 10 18046347710651554349 2748010 2 17832141619578997365 276578 36 17986406502870703379 3248919 1 18131066030632652660 369184 2 17385724686165187853 63268167 104 17603863420775935508 77492 1 18260548934961214197 8030462 33 18186801408873701612 > 236.99 5.05 1.44 1.11 1.12 0.29 -0.05 -0.19 -0.59 -1.11 0.21 0.41 0.08 -0.79 > 494786 > 1349 > 2 5 10 $$$$ 91469 Mrv0541 06191410013D 32 34 0 0 1 0 999 V2000 1.4328 1.7860 0.1353 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8728 0.1418 0.0295 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0625 -0.4123 0.2619 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4885 0.3529 -0.3919 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3065 -0.9213 -0.0802 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0689 1.4948 0.4645 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7808 -0.6256 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9786 0.1485 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2531 0.6888 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7031 -1.6788 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8348 0.2981 -1.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4933 -0.1895 1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6265 0.9454 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 -1.4210 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5353 -0.1095 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2074 0.1092 -1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8660 -0.3784 1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7230 -0.2289 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2877 0.6104 -1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 -1.3437 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0902 -1.6818 -0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5032 2.4130 0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 1.2832 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3569 -2.7068 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4483 0.5612 -2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8451 -0.3065 1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9896 1.9679 0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7717 -2.2526 -0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8645 0.2286 -2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2620 -0.6405 2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3530 -0.7022 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5024 -0.2692 -0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 15 1 0 0 0 0 2 31 1 0 0 0 0 3 18 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 24 1 0 0 0 0 11 16 1 0 0 0 0 11 25 1 0 0 0 0 12 17 2 0 0 0 0 12 26 1 0 0 0 0 13 15 2 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 16 18 2 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 M END > 547 > 242.2699 > C15H14O3 > 91469 > 6 > 1 4 3 2 > 27 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 0.08 2 -0.53 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.45 32 0.45 4 0.14 5 0.14 6 0.28 7 -0.14 8 -0.14 9 0.08 > 18 > 6 1 1 acceptor 1 2 donor 1 3 donor 6 1 4 5 6 7 9 rings 6 7 9 10 13 14 15 rings 6 8 11 12 16 17 18 rings > 18 > 1 > 0 > 0 > 0 > 0 > 1 > 6 > 0001654D00000001 > 538663 > 30476 > 10 15 18040990804898392248 11287383 113 17385446539803936564 11471102 20 18411136944185404476 11796584 16 16877938305014941394 12107183 9 17053604911046872411 12236239 1 17489870444838620163 12596602 18 17060334171174383603 13533116 47 17418094273900861087 13760787 5 18272086114829966164 13862211 1 18412822465667917390 14251764 18 18272657831824488537 14252887 29 18059581252415195934 14386348 63 18113057138334541019 14573314 32 17748822986563605047 15048467 5 15626501718427004232 15196674 1 18340206272172217520 15375462 189 17988922262615667568 15961568 22 16009600208201912436 17834072 33 17917709127751519791 17844677 252 17967256390317431805 1813 80 18129678425536687396 18785283 64 18044378459609618924 19141452 34 18334581278433582187 19489759 90 16443062790063994951 200 152 18272649035040207193 20279233 1 17894917321175867531 20645477 70 18336826394819355326 21033648 29 18188755219772919957 21033650 10 15214428794794401430 21267235 1 18341900658540868174 21641784 21 [...truncated...] > 352.82 11.78 1.33 0.95 2.23 0.06 0.04 -1.87 -0.17 -1.28 -0.06 1.1 0.01 0.39 > 774893 > 1901 > 2 5 10 $$$$ 91497 Mrv0541 06191410013D 45 47 0 0 1 0 999 V2000 4.0443 -1.2090 0.4690 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8983 0.1587 -0.4610 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9722 1.3096 0.0700 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1936 -1.2065 -0.1389 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6243 0.6219 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7476 -0.7669 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3574 0.2503 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2854 1.7883 1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0283 2.5156 -0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6095 -1.8526 1.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4398 -2.2105 -1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6306 1.2174 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3828 -1.5742 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7869 0.4213 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6527 -0.9846 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1736 1.0324 0.2206 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8723 -1.8703 -0.0097 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2500 0.0272 -0.2104 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3631 2.3321 -0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9165 0.2515 -1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4691 0.1701 1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7960 1.2039 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9502 -0.5489 -0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5511 2.5308 1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2707 2.2635 1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2629 0.9739 2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3632 3.3222 -0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7230 2.2412 -1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0423 2.9268 -0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4597 -1.1861 2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6627 -2.1529 1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0202 -2.7560 1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5082 -2.4270 -1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0753 -1.8284 -2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9278 -3.1622 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7023 2.2941 0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2871 -2.6539 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3156 1.2421 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7141 -2.7414 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0549 -2.2277 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2533 -0.1414 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2432 0.3969 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1255 2.1937 -1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7266 3.1352 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3985 2.6828 -0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 20 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 36 1 0 0 0 0 13 15 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 M END > 548 > 258.3984 > C18H26O > 91497 > 6 > 2 4 1 3 5 > 14 1 -0.56 12 -0.15 13 -0.15 14 -0.14 15 -0.14 16 0.14 17 0.42 18 0.28 3 0.14 36 0.15 37 0.15 4 0.14 5 -0.14 6 -0.14 > 14 > 6 1 1 acceptor 3 3 8 9 hydrophobe 3 4 10 11 hydrophobe 5 2 3 4 5 6 rings 6 1 14 15 16 17 18 rings 6 5 6 12 13 14 15 rings > 19 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0001656900000002 > 706901 > 30544 > 10062212 137 18411971477531969410 10411042 1 15887997822022184466 10608611 8 18408881824177617012 10616163 171 18341896324417947062 10967382 1 18410854347905744452 11132069 177 18342733052729358480 11578080 2 17201335585718086969 12173636 292 17845374345420626641 12251169 10 18411700941831336178 12403814 3 18334014969604628297 12553582 1 18124875917486219542 13027679 85 18056480775833064777 13140716 1 18411421670373256856 13221675 6 18408604738367332562 13224815 77 18334862752977262896 13583140 156 17459192880369972393 14144814 61 18410011001186451216 14223421 5 18335984254774329864 14614273 12 18335699412612045565 14787075 74 17174903450387514370 14790565 3 17759822724332540877 15196674 1 18411135882864356183 15442244 35 18267020566440667370 15536298 74 18342737425470185356 16945 1 18190750734402739595 17492 89 18410854378156132238 17802600 8 18410005507775774836 18186145 218 18270404884695333308 19050596 39 18408884061908104930 200 152 18131061649961124463 20510252 [...truncated...] > 385.14 7.29 2.65 0.98 3.84 0.33 0.1 0.13 -0.06 -0.37 -0.27 -0.69 0.03 -0.44 > 824462 > 2179 > 2 5 10 $$$$ 8844 Mrv0541 06191410013D 32 31 0 0 0 0 999 V2000 4.2407 0.4288 0.0321 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2572 -0.4208 0.0563 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2186 -1.6371 -0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1678 1.6099 -0.0796 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6347 -0.4471 -0.1640 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6416 0.4034 -0.1665 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9027 0.4071 -0.1439 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9075 -0.4480 -0.1152 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1705 -0.4146 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1627 0.3861 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5178 -0.2070 0.1464 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5164 0.2554 0.1264 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5910 0.8564 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6226 -0.7723 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6286 -1.1081 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6440 -1.0988 -1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6242 1.0830 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6575 1.0360 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 1.0175 -1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8780 1.0713 0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9650 -1.0786 -1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8801 -1.0915 0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5348 -0.8333 1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6949 -0.8320 -0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5314 0.9093 1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6582 0.8580 -0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5827 0.4042 0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5746 1.5023 -0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4173 1.5010 1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6018 -0.2886 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6093 -1.4453 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4846 -1.3949 1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 M END > 549 > 202.2475 > C10H18O4 > 8844 > 8 > 1 45 17 21 73 2 75 3 83 44 102 41 35 31 63 61 11 23 12 101 94 93 77 15 6 81 70 22 91 84 7 53 33 66 42 47 4 38 29 72 49 24 13 5 26 97 36 79 82 78 80 37 51 86 34 48 85 89 57 19 55 40 74 92 20 62 54 9 60 32 16 96 56 95 87 10 30 18 69 8 100 50 39 64 71 25 67 27 14 52 58 76 59 90 68 99 43 88 46 98 65 28 > 10 1 -0.43 10 0.66 11 0.28 12 0.28 2 -0.43 3 -0.57 4 -0.57 7 0.06 8 0.06 9 0.66 > 9 > 3 1 3 acceptor 1 4 acceptor 4 5 6 7 8 hydrophobe > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000228C00000001 > 62734 > 15223 > 10354089 29 18202282511566383024 10968037 39 18409448103041688751 11315181 36 12468361241060610885 12091667 2 17489587866567010885 13073987 5 18338234860307538680 14123238 8 18410856551049855006 1420 363 18408608058419198307 14251718 22 18334857216611476569 14251732 16 18410856589709841995 14251764 46 18410855468723377634 15242439 84 10015860985508761508 17834072 33 18408604789959551356 17834076 25 14979958072824395172 19489759 90 14273451470945302485 20645477 70 18270683048337109766 20767249 13 15574715789525155045 20767249 213 18272369789003836512 21130983 4 17775287187920218192 220451 1 15339117927083435629 22224240 67 18113614621385412402 22896161 15 18411136974092062903 23035841 295 13902190378636296788 23402539 116 18408599271617542647 23521765 1 18341895198935613445 28498 318 9006790782546544000 29717793 49 11602819082316478578 3545911 37 18343865519899691894 42788 4 18410856555350103525 5104073 3 18265615385757758969 542803 24 15769775749362384057 57583515 80 [...truncated...] > 264.64 17.44 1.09 0.61 0.22 0.01 0 -0.3 2.09 -0.08 -0.01 0 0 0.2 > 4922 > 166 > 2 5 10 $$$$ 91632 Mrv0541 06191410013D 22 26 0 0 1 0 999 V2000 0.0024 -0.8001 -2.8389 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 -2.2185 2.2221 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 2.3547 -1.9076 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7930 -2.6250 -0.6387 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7956 -2.6236 -0.6426 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 2.6827 0.9666 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7750 2.6850 0.9639 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1309 -0.3684 1.5304 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 0.4504 -1.2638 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1315 0.4538 -1.2595 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1246 -0.3693 1.5330 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0009 -0.4184 -1.1065 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0017 -1.0167 0.9296 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0013 1.0923 -0.6627 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0008 0.4939 1.3735 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0902 -1.0445 -0.1832 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0912 -1.0430 -0.1853 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0910 1.1188 0.4523 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0903 1.1203 0.4504 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1124 0.0364 0.1356 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1126 0.0392 0.1316 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0015 0.7197 2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 M END > 550 > 511.098 > C10HCl11 > 91632 > 6 > 1 > 20 1 -0.29 10 -0.29 11 -0.29 12 0.29 13 0.29 14 0.29 16 0.29 17 0.29 18 0.29 19 0.29 2 -0.29 20 0.58 21 0.58 3 -0.29 4 -0.29 5 -0.29 6 -0.29 7 -0.29 8 -0.29 9 -0.29 > 4 > 1 10 12 13 14 15 16 17 18 19 20 21 rings > 21 > 0 > 4 > 0 > 0 > 0 > 1 > 1 > 000165F000000001 > 523521 > 5074 > 10863032 1 16805322192970593053 10948715 1 16877943836478929557 11578080 2 16523278520257718806 12423570 1 13442703507453058455 13024252 1 16081640068134828760 13140716 1 18198902702431370323 13172582 1 18413105056650004801 144361 1 18272932717250293461 14817 1 14506896609604822676 16945 1 18343865515182686048 20511035 2 18050585223937751600 20691752 17 17825697476465342169 2334 1 17910385422464272400 23419403 2 17970879315479804316 23559900 14 18059024986085151548 2748010 2 18113618975859699617 > 452.74 3.83 2.95 2.21 0 0.25 0.61 0.11 -0.46 0 -0.24 0 -0.29 0 > 939336 > 2578 > 2 5 10 $$$$ 91644 Mrv0541 06191410013D 47 47 0 0 0 0 999 V2000 -1.5737 4.1639 0.6863 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3179 -0.4528 -0.5979 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5775 2.6369 -0.3553 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2924 0.4536 -0.3768 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 -0.3742 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5071 -0.9658 1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3525 -0.6074 -1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9675 -0.1149 -0.9450 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4871 -0.7354 2.2290 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2499 0.0124 -2.4297 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1539 0.1356 -0.0320 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5969 -1.7903 1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4423 -1.4318 -0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3606 1.8709 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5644 -2.0232 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1248 -0.4434 3.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4809 -0.8673 -3.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4589 -0.2446 0.2231 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6466 2.4003 0.4878 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6647 -0.8960 -0.4366 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9236 -0.7264 0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8411 -1.1889 -1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1419 0.3661 -1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1428 0.1300 2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1706 -1.6090 2.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2575 0.1895 -2.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7906 1.0057 -2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3433 1.2008 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9822 -0.3208 0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7113 -2.2864 2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2024 -1.6254 -1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4099 -2.6700 0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3519 -0.1300 4.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6091 -1.3244 4.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8645 0.3618 3.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4568 -1.0597 -3.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4363 -0.3830 -4.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9750 -1.8368 -3.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6341 0.8308 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2864 -0.6882 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8039 1.9669 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 2.1828 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4655 -1.9625 -0.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8158 -0.4654 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7738 -1.2033 -0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8069 -1.1852 1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1622 0.3329 0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 11 1 0 0 0 0 2 18 1 0 0 0 0 3 14 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 11 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 16 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 17 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 15 2 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 19 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 M END > 551 > 311.847 > C17H26ClNO2 > 91644 > 1 > 1 23 12 24 19 13 14 9 22 15 17 8 18 3 10 16 6 20 7 4 5 21 11 2 > 20 1 -0.29 10 0.14 11 0.28 12 -0.15 13 -0.15 14 0.57 15 -0.15 18 0.28 19 0.35 2 -0.56 3 -0.57 30 0.15 31 0.15 32 0.15 4 -0.48 5 0.12 6 -0.14 7 -0.14 8 0.3 9 0.14 > 10 > 6 1 16 hydrophobe 1 17 hydrophobe 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 6 5 6 7 12 13 15 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000165FC00000001 > 687718 > 30447 > 11101153 10 18339644551276483388 11315181 36 18113057130588599126 11578080 2 16987130895085222633 12363563 72 18335148621916663430 12788726 201 18267573629157859945 14251740 79 17240480308221814050 14817 1 12516137607100733865 14863182 85 15521538287800920875 16945 1 17677322939827140107 17870717 6 17385446509950772510 1813 80 17916599746621408900 18927931 339 18411424986457592774 200 152 18260266373901453942 20101258 96 18341898485245718552 2306618 200 17275099501242707192 23175994 123 18334575793079402191 23419403 2 17971461038745975837 23526113 38 17898283063728652993 23559900 14 17241042240626507164 3286 77 18118972635820898719 394222 165 16764827399390650595 484985 159 18260832557701680738 57527585 103 16589460534330972962 59755656 520 17969781861088765220 6786 2 17267241111166314913 > 417.32 8.94 2.93 2.74 25.73 4.76 0.65 -5.48 0.14 -3.06 -0.03 -2.71 -1.21 -0.03 > 822447 > 2507 > 2 5 10 $$$$ 91650 Mrv0541 06191410013D 28 29 0 0 0 0 999 V2000 -0.4292 1.1420 -0.2531 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8483 -0.8057 0.0312 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 1.3524 -0.1477 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7982 0.5516 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 0.5865 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0743 -1.3544 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0988 0.7376 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2458 -0.6254 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7500 1.3342 0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9671 -0.7097 -0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1317 -2.8356 0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3088 1.6097 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0269 0.7855 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2440 -1.2582 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2740 -0.5106 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4056 2.1565 -0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2174 -1.0925 0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5704 2.3452 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2111 -1.3088 -1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7050 -3.2891 -0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 -3.0933 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1273 -3.2717 0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9621 1.3265 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0329 2.6613 -0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8652 1.5209 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8291 1.3678 1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4399 -2.2632 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2689 -0.9367 0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 16 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 17 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 14 2 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 15 2 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 M END > 552 > 199.2517 > C12H13N3 > 91650 > 6 > 1 3 2 > 22 1 -0.6 10 -0.15 11 0.14 12 0.14 13 -0.15 14 -0.15 15 -0.15 16 0.4 17 0.15 18 0.15 19 0.15 2 -0.62 26 0.15 27 0.15 28 0.15 3 -0.62 4 0.72 5 0.1 6 0.17 7 0.17 8 -0.15 9 -0.15 > 2 > 5 1 1 donor 1 2 acceptor 4 1 2 3 4 cation 6 2 3 4 6 7 8 rings 6 5 9 10 13 14 15 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0001660200000001 > 48819 > 25371 > 10616163 171 18341051925373910239 10980938 120 18410011022603252306 11471102 20 18408880741592410564 12107183 9 17692537715259625513 12251169 10 18342175527456742975 12346645 44 18341612650438735324 13296908 3 18041838407249313013 13380535 76 18260548974006544082 13675066 3 17968386650101122761 13760787 19 18272373078985741085 14144814 61 18412544288819576873 14251717 144 18408319999384203966 14252887 29 18041007219329363705 14289901 80 18412262813716396025 14445660 50 18343308045998087017 15196674 1 18411700984580497039 15279307 12 18342175595928683367 15375358 24 18040151833742782507 15375462 189 18343582940952823659 15442244 35 18124034533329246451 15536298 74 18342459218568168998 15669948 3 17846771936463352527 15775835 57 18343867735701909461 18186145 218 18187082823647192494 19050596 39 18411979148147946200 19422 9 18341895156228761035 200 152 18271515486192191141 201361 129 18413110545897855152 20279233 1 16370442263384403345 20281475 54 18412820270464752071 20 [...truncated...] > 293.75 8.38 2.12 0.69 2.1 1.11 0 -1.22 0.58 -1.64 0.17 0.2 0.03 -0.64 > 623903 > 1612 > 2 5 10 $$$$ 91656 Mrv0541 06191410013D 48 50 0 0 1 0 999 V2000 -4.1717 -0.2977 -1.2342 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5660 0.6581 -0.4529 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0719 -1.5545 0.2645 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 -2.1294 -0.9200 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4649 -3.5733 0.6918 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3971 1.6106 0.2852 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8894 0.1415 0.0992 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3938 -0.1216 0.4185 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2355 2.0591 1.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6742 2.6233 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9026 1.6627 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2035 0.5826 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6391 -2.3845 1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4140 0.9314 0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5516 0.1575 -1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8223 -3.3696 -0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5654 0.4291 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8024 0.8546 0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9401 0.0805 -1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0052 0.3496 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7930 1.4538 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6068 -0.8311 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1814 1.3774 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9954 -0.9073 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7826 0.1971 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4871 -0.5071 0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1913 0.1378 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7265 1.3577 2.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1811 2.1274 2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6796 3.0479 1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1733 3.5995 -0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6671 2.3046 -1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6427 2.7991 -0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0809 1.4260 -1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3193 2.6595 0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4726 0.9497 0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5131 0.1046 -1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4651 -2.1085 2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1662 1.2765 1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0685 -0.1150 -2.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8016 -4.1491 -1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2741 1.1326 1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5200 -0.2533 -2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3407 2.3820 -0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0081 -1.7013 0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7946 2.2372 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4636 -1.8264 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8636 0.1376 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 37 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 16 2 0 0 0 0 5 13 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 15 19 2 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > 553 > 337.4155 > C20H23N3O2 > 91656 > 8 > 1 43 62 64 18 21 26 27 68 51 36 55 65 22 15 69 61 67 16 63 39 28 23 31 40 49 32 60 52 14 50 45 34 46 56 29 19 8 12 59 11 70 10 58 33 66 35 38 17 9 13 53 41 54 24 25 20 3 57 44 7 30 6 42 2 5 37 4 48 47 > 31 1 -0.68 12 0.08 13 0.04 14 -0.15 15 -0.15 16 0.37 18 -0.15 19 -0.15 2 -0.36 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 0.31 37 0.4 38 0.15 39 0.15 4 -0.71 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 7 0.28 8 0.54 > 6 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 3 3 5 13 cation 3 4 5 16 cation 4 6 9 10 11 hydrophobe 5 3 4 5 13 16 rings 6 12 14 15 17 18 19 rings 6 20 21 22 23 24 25 rings > 25 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0001660800000001 > 833407 > 4846 > 10366900 7 16988565693244789746 10906281 52 17846235331533733424 11045977 3 18202280334176317216 11315181 36 18411698833218782100 11405975 8 18337953497606957464 11796584 16 18413110572311529346 12107183 9 18263919952477949698 12236239 1 17821449062251558028 12293681 4 18131639979902770145 12500047 106 18412261752716938235 12597179 24 18202285766587578735 12616971 3 17022903489004714908 12788726 201 17774161184855117856 13583140 156 17987796444756237234 14251757 5 18411981373131377576 14790565 3 18193556670749300953 14840074 17 17385723586896432678 14844126 61 18266459995456692307 15183329 4 18408601440317648480 15250474 111 18262222409693867674 15484559 13 15220559632939213486 15537594 2 17313100835492275802 15849732 13 17821447954624561341 15927050 60 18411135801609150591 16994733 274 16557916607166730665 17093844 174 18202279247665499384 17844677 252 18268716189633467432 19141452 34 18259703415310333006 19489759 90 17846497023795899145 200 152 12607402178774518193 [...truncated...] > 487.81 14.5 2.98 1.19 15.4 2.89 -0.03 -7.02 -1.19 -4.03 -0.28 -0.64 -0.03 -0.66 > 1045938 > 2728 > 2 5 10 $$$$ 91662 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 0.3116 -1.7148 2.1370 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3107 1.7145 -2.1370 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9275 2.1401 1.7119 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9297 -2.1408 -1.7116 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9306 0.0022 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 -0.0005 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0356 -0.0002 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1172 -0.7548 0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1171 0.7536 -0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7326 0.9437 0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7336 -0.9435 -0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5122 -0.7548 0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5120 0.7534 -0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1276 0.9443 0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1285 -0.9428 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2095 -0.0007 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8255 0.0011 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0592 -1.3421 1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0588 1.3415 -1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6869 1.6723 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6887 -1.6704 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9116 0.0015 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 17 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 17 22 1 0 0 0 0 M END > 554 > 326.433 > C12H5Cl5 > 91662 > 6 > 1 > 20 1 -0.18 10 0.18 11 0.18 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.18 17 -0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 5 -0.18 8 0.18 9 0.18 > 1 > 2 6 6 8 9 12 13 16 rings 6 7 10 11 14 15 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001660E00000001 > 475439 > 10149 > 10863032 1 17559104595948188392 11370993 70 17775005661467392262 11578080 2 17832377117026431701 12236239 1 18408604759957979635 13538477 17 18340199786729578055 13581323 91 17988922266789341422 13965767 371 17691147949310183537 15219456 202 15913337857319833908 15309172 13 17240488013329729186 15775835 57 18408888408088162241 16752209 62 18129923638573749775 16945 1 18409167714232735495 18175812 5 16128368324172280093 18186145 218 17967811686564752030 200 152 17967529082175159747 20510252 161 17489312940656051193 20600515 1 17561092444278390361 20645476 183 18335132116384089023 23175994 123 16515407348094421500 23236772 104 18408603647561469843 23402539 116 17489582355528170205 23419403 2 16685908792217672796 23493267 7 16702026335885666706 23557571 272 17275111621387430073 23559900 14 17274832311849300558 350125 39 17052767083534588593 474 4 18117556456233549356 528886 8 17603860130672633832 568465 68 16154007775680342744 77492 1 18408604760000171139 8272917 22 17822569379333801779 > 359.2 6.1 1.9 1.9 3.6 0 0 0 0 -0.67 0 -0.14 0 -1.26 > 736377 > 2005 > 2 5 10 $$$$ 91664 Mrv0541 06191410013D 27 27 0 0 0 0 999 V2000 -0.5031 -2.8081 -0.1029 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2870 2.5050 1.0367 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9905 -1.1606 -1.9229 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0393 -0.0865 -0.2958 P 0 0 1 0 0 0 0 0 0 0 0 0 0.8000 -0.2576 0.7353 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3064 -0.3504 0.6927 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1152 1.5295 -0.4701 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 -0.1391 0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2380 0.1018 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2527 -1.2593 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1569 1.1012 0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6081 -1.1386 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5124 1.2217 0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6877 0.2306 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4275 -1.5907 1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0974 2.1010 -1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1774 -2.0103 -0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0074 2.1872 0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2905 0.0652 0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9166 1.2249 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9878 -0.4960 -1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3215 -1.5591 1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5302 -2.4058 0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5553 -1.7622 2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1796 3.1659 -1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7965 1.9885 -2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0684 1.6265 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 M END > 555 > 301.127 > C9H11Cl2O3PS > 91664 > 6 > 1 4 2 3 > 18 1 -0.18 10 0.18 11 0.18 12 -0.15 13 -0.15 14 0.14 15 0.28 16 0.28 17 0.15 18 0.15 2 -0.18 3 -0.68 4 1.49 5 -0.35 6 -0.55 7 -0.55 8 0.08 9 -0.14 > 4 > 1 6 8 9 10 11 12 13 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001661000000001 > 366186 > 5074 > 10062212 137 18339631266403923491 12507560 14 18335691694571521702 13583140 156 17458636635076414065 14115302 16 18410569600074309554 14178342 30 17909549458783361040 14614273 12 18192143794519186437 15207287 21 17775272863893302870 15375462 478 18341598284020972210 15775835 57 17967256424597561524 15852999 172 17846493708350451366 16945 1 18265908960000337035 1813 80 17025156207963260378 18186145 218 18335428949920802421 18619055 16 18336263534753850361 192875 21 18338509751189146244 19765921 60 17824547597930328440 20645476 183 18187933940220975663 20871999 31 18126571347679324143 21501502 16 18266173010062703695 2334 1 18341055215239055521 23402539 116 18129924711729959175 23419403 2 17979312513978588096 23463225 33 18337104583866152563 23557571 272 17775002323860811592 23559900 14 18272941501028360190 2748010 2 17335055050035157321 3286 77 17676765383729955829 474 4 17532659129666552324 5262128 65 17986420843655904204 537710 114 18412545427075912481 74978 22 18260 [...truncated...] > 323.1 6.45 2.62 1.31 2.11 0.13 0.29 0.27 0.84 -0.82 -0.08 -1.38 -0.1 -0.94 > 613294 > 2033 > 2 5 10 $$$$ 91683 Mrv0541 06191410013D 34 36 0 0 1 0 999 V2000 0.9418 2.5792 1.5801 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1603 -0.6638 -0.7454 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3485 0.0528 2.0362 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6310 -3.1158 -1.1714 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0732 -2.5846 0.6848 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2702 -0.0734 0.5796 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1708 -0.2299 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9074 1.2619 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1846 -1.2930 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6721 0.3527 -0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0171 -0.9595 1.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3927 2.4458 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9596 1.1257 -0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.0575 -0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2639 -1.5428 0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0196 0.2055 -1.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3646 -1.1064 0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9879 3.6140 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5549 2.2939 -1.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8658 -0.5241 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0692 3.5380 -0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7031 -3.3186 -0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0419 0.9041 -1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6509 -1.4398 1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3741 0.2049 -1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4366 0.5217 2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0171 -1.8997 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5754 -0.9501 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4092 0.6538 -2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0231 -1.6775 1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6212 4.5913 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3921 2.2365 -1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5318 4.4475 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3353 -4.1618 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 20 1 0 0 0 0 3 6 1 0 0 0 0 3 26 1 0 0 0 0 4 14 2 0 0 0 0 4 22 1 0 0 0 0 5 15 1 0 0 0 0 5 22 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 10 23 1 0 0 0 0 11 17 2 0 0 0 0 11 24 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 13 25 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 20 2 0 0 0 0 16 29 1 0 0 0 0 17 20 1 0 0 0 0 17 30 1 0 0 0 0 18 21 1 0 0 0 0 18 31 1 0 0 0 0 19 21 2 0 0 0 0 19 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 M END > 556 > 314.741 > C17H12ClFN2O > 91683 > 6 > 1 10 7 11 4 12 8 2 9 6 3 5 > 34 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 -0.15 14 0.16 15 0.16 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 0.19 21 -0.15 22 0.47 23 0.15 24 0.15 25 0.15 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.68 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.62 5 -0.62 6 0.71 7 -0.14 8 -0.14 9 -0.14 > 3 > 7 1 3 acceptor 1 3 donor 1 4 acceptor 3 4 5 22 cation 6 4 5 9 14 15 22 rings 6 7 10 11 16 17 20 rings 6 8 12 13 18 19 21 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0001662300000001 > 891994 > 35522 > 10764073 3 15043637233671931322 11578080 2 18130220587679682313 11640471 11 17751089015915399124 11833330 49 18335414707514037965 12035758 1 18342173375984141889 12054548 360 18337955721888255285 121448 382 17983560927796590353 12553582 1 18265612259154260682 12643181 29 17834688098255299062 12714826 92 18413112770638413810 12788726 201 18260263040558628123 13140716 1 18339637940345245377 13149001 5 18269812299024880213 133893 2 17476091588415919907 13583140 156 17845633882406035538 13681431 1 17834113426269372587 14790565 3 18267592316825218057 14863182 85 17188086170056141805 15490181 8 17690002232476120355 15906896 17 18187654539713306651 16752209 62 18337379457499429495 16945 1 18261955133029250113 17492 54 18115297870218393733 1813 80 18053405436856299319 20600515 1 17843709834923445775 20602899 9 17914053097086646314 20645476 183 18190738622563440036 20691752 17 17975689807536930242 20905425 154 18196934581398499692 21330990 113 17910992108539128579 21524375 3 1 [...truncated...] > 431.51 5.49 4.48 1.42 7.14 0.2 0.25 -1.41 -1.62 -5.62 -0.37 0.14 0.21 0.6 > 952905 > 2323 > 2 5 10 $$$$ 91686 Mrv0541 06191410013D 54 57 0 0 1 0 999 V2000 5.2499 0.6208 0.8105 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8620 3.1231 1.4483 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6993 -0.8944 0.2019 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7238 -0.4447 -2.0666 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1482 3.8820 0.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1055 -1.7223 1.1857 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7949 -3.6738 1.8295 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8523 1.3393 -0.5185 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0261 1.7892 0.3011 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9582 2.1252 -1.1598 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5318 2.0115 -0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 -0.0919 -0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9318 2.6325 -1.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8953 2.0195 0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3045 3.2614 -1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3411 2.6484 1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6009 -2.2966 -0.0668 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9410 3.2694 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1434 -2.6711 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2678 -3.0647 0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1799 -2.0149 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 -3.6732 -1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0337 3.3506 1.0565 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1654 -2.3610 0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5838 -4.0192 -1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5473 -3.3632 -0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4619 3.6030 0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2651 -1.3118 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1931 -0.6744 -0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5052 -1.5349 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3610 -0.2599 -1.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6731 -1.1207 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6010 -0.4831 -0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 3.1605 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6332 1.6168 -1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4106 2.6288 -2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 1.5261 1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7683 3.7414 -2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7918 2.6504 2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1251 -2.5269 -1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 -1.2407 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5023 -4.1937 -1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9125 2.2661 1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8447 3.8450 2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8804 -4.8034 -1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5849 -3.6701 -0.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1697 3.2129 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6611 3.1282 -0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6419 4.6753 0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2391 -0.4656 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5671 -2.0309 2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3045 0.2427 -2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6386 -1.2939 0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5103 -0.1585 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 9 1 0 0 0 0 3 12 1 0 0 0 0 3 17 1 0 0 0 0 4 12 2 0 0 0 0 5 18 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 28 1 0 0 0 0 7 20 3 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 14 37 1 0 0 0 0 15 18 2 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 22 25 2 0 0 0 0 22 42 1 0 0 0 0 23 27 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 30 32 2 0 0 0 0 30 51 1 0 0 0 0 31 33 2 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 557 > 482.355 > C26H21Cl2NO4 > 91686 > 12 > 1 439 526 722 51 187 409 18 346 593 75 14 199 508 277 21 91 340 531 39 297 415 11 577 47 353 587 341 381 752 399 430 266 751 99 469 438 244 138 274 475 37 55 64 494 8 132 157 276 222 164 250 459 2 460 712 410 701 654 361 240 236 104 527 5 29 680 134 400 631 419 584 640 128 320 702 330 87 201 156 223 474 34 144 261 158 574 52 33 517 258 428 111 515 462 170 66 435 545 684 302 628 291 486 389 131 77 749 70 256 69 627 136 7 243 17 102 192 705 153 58 86 488 378 402 349 252 200 88 238 73 19 185 746 676 110 573 632 698 356 32 394 95 755 76 432 9 3 166 401 729 141 13 191 578 125 146 273 343 50 687 78 384 118 38 54 31 59 646 552 757 542 6 23 433 314 106 271 174 43 84 212 224 313 206 27 392 269 25 161 463 108 96 165 579 36 736 204 90 20 182 336 16 12 127 83 74 60 101 246 388 148 24 67 > 47 1 -0.23 10 -0.2 11 -0.03 12 0.72 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.62 18 0.08 19 -0.14 2 -0.23 20 0.36 21 -0.15 22 -0.15 23 0.28 24 0.08 25 -0.15 26 -0.15 28 0.08 29 -0.15 3 -0.43 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.1 35 0.1 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 41 0.15 42 0.15 45 0.15 46 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.17 7 -0.56 8 0.03 9 0.45 > 96 > 7 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 11 13 14 15 16 18 rings 6 19 21 22 24 25 26 rings 6 28 29 30 31 32 33 rings > 33 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0001662600000001 > 967811 > 35524 > 10190206 1 18117023073203538836 10439779 11 18411690006707697712 10675989 125 18264779937668711509 11513181 2 18130228142616774863 12422481 6 18264768748930155504 12788726 201 18339093699175075568 13122387 1 18410581703492577255 13140716 1 17977385267341059568 13402501 40 18334855077955179173 14466204 15 17976810206038864402 14725015 67 18044644318164050651 15351339 4 18337097983535640481 16067690 210 14995996641213980717 17093844 170 18338513161514979144 19311894 1 18053387888231942198 20764821 26 18266745688343981609 21133410 38 18130231429158143305 22113638 7 18123190370698263029 3027735 51 18342184362574158497 3298306 158 18190460648391400279 338550 245 18119537531167807581 373842 8 18334570239628958642 463206 1 18053662766117026975 513532 50 18202012052732875246 5171179 24 18129672876750099486 5265222 85 17755313605692989500 6004065 56 17912070957406511901 653340 110 18413385415057089968 > 654.41 10.16 6.58 1.5 6.13 0 0.14 1.47 -1.72 -0.03 -0.53 -0.53 -0.04 -0.95 > 139957 > 361 > 2 5 10 $$$$ 91687 Mrv0541 06191410013D 40 40 0 0 0 0 999 V2000 2.4607 -4.4413 -0.0722 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4294 1.6207 0.0059 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7142 0.3874 0.2641 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8041 -0.0029 0.0427 P 0 0 2 0 0 0 0 0 0 0 0 0 0.0296 3.1142 0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2608 -1.0625 1.1632 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5065 -0.9075 -1.2867 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6285 1.4051 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8001 2.2945 0.0133 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8325 -0.0317 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6361 2.0645 1.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6289 2.0915 -1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3095 1.9128 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7922 0.8634 0.0354 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9204 -0.6512 -1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9254 -0.6820 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1171 -2.0319 -1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 -2.0628 1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2177 -2.7378 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3040 -0.7335 2.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8175 -0.4091 -2.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4455 3.3314 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0233 2.1478 2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4297 2.8171 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1237 1.0843 1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4221 2.8455 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1173 1.1121 -1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0118 2.1946 -2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7175 0.2175 -0.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7171 0.2674 0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8329 -0.1084 -2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8422 -0.1632 2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1876 -2.5449 -2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1965 -2.6000 2.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2993 -0.9470 2.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5735 -1.3519 3.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0578 0.3186 2.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8833 -0.5436 -2.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5537 0.6475 -2.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2462 -0.9771 -3.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 13 2 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 22 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 16 18 2 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > 558 > 367.852 > C13H19ClNO3PS2 > 91687 > 8 > 1 71 196 192 133 150 144 56 134 110 165 162 108 194 87 195 148 193 157 170 64 23 122 53 164 3 99 125 182 94 179 75 41 105 81 70 156 141 145 101 184 92 34 160 171 73 120 163 5 177 186 32 146 91 68 83 181 119 185 175 29 180 188 28 42 112 61 93 77 189 51 78 20 161 89 49 176 38 152 17 126 173 84 59 172 97 90 55 16 40 6 11 109 115 128 123 137 169 129 69 86 4 98 111 118 130 65 33 76 147 103 96 26 95 31 140 57 197 151 43 44 13 131 35 143 80 88 74 132 82 27 85 139 12 135 174 8 37 104 10 36 113 136 22 50 46 58 168 63 155 62 45 106 30 18 72 149 25 67 117 52 142 47 127 15 54 107 24 100 14 102 2 21 39 19 7 183 79 167 48 154 116 187 124 9 138 158 60 66 159 190 153 191 114 178 121 166 > 23 1 -0.18 10 0.12 13 0.57 14 0.29 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.48 20 0.28 21 0.28 3 -0.68 31 0.15 32 0.15 33 0.15 34 0.15 4 1.47 5 -0.57 6 -0.55 7 -0.55 8 -0.48 9 0.3 > 8 > 3 1 5 acceptor 3 9 11 12 hydrophobe 6 10 15 16 17 18 19 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001662700000001 > 627154 > 15223 > 11578080 2 17388531615140117540 12363563 72 18266455400078652847 12553582 1 17829894234970788307 13083527 12 18194091094015258304 13533116 47 18341057333343825993 14844126 61 17331104006272125594 14863182 85 18408604798924279132 15375358 24 18187363281180949321 15635459 17 18334863831066899419 17134984 74 17766807870717830063 17818456 19 17702107959316206113 20600515 1 17470979525114367280 20645477 70 18408885135713180407 20681651 13 17775560962358073217 21054139 6 17914034650080680845 21421861 104 18411699842235565913 23184049 29 18194397784455079576 23557571 272 16588020217069130397 23559900 14 18187092736400076084 238 59 18192412285719921719 3421961 26 18339644430098780203 9709674 26 18334576798471144433 > 423 9.04 4.03 1.8 12.32 2.23 -0.1 0.53 -0.18 -6.13 -0.01 1.49 0.57 0.13 > 798219 > 2665 > 2 5 10 $$$$ 91689 Mrv0541 06191410013D 31 31 0 0 0 0 999 V2000 -3.1111 -0.2419 -0.7015 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5077 -1.9672 0.3387 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6334 -1.1654 -0.1426 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4733 1.3341 -0.3694 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8945 1.1424 -0.5634 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2602 -2.4052 -0.0427 N 0 0 1 0 0 0 0 0 0 0 0 0 2.7063 0.5421 0.1286 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2334 0.3284 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4592 -0.3021 -0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0776 0.1026 1.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0266 2.0271 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7203 -1.0745 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3825 -0.0493 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7031 0.8482 0.6070 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2196 0.8806 0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0275 -0.1881 -1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5074 0.0156 -0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4856 -1.3706 -0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0979 -0.9811 1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3819 0.5185 2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0817 0.4588 1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4909 2.6571 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7695 2.3727 -1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0973 2.2167 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -3.0334 -0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -2.7664 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3271 0.4940 1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3241 1.8625 0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6276 1.2583 -0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6409 -0.1126 0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5669 1.5443 1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 12 2 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 5 13 2 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M END > 559 > 228.315 > C9H16N4OS > 91689 > 6 > 2 8 5 10 7 9 3 4 6 1 > 13 1 -0.37 12 0.63 13 0.65 14 0.23 2 -0.57 25 0.36 26 0.36 3 -0.11 4 -0.45 5 -0.45 6 -0.73 7 0.06 8 0.39 > 3 > 6 1 15 hydrophobe 1 2 acceptor 1 4 acceptor 1 6 donor 4 7 9 10 11 hydrophobe 6 3 4 5 8 12 13 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001662900000002 > 473904 > 30446 > 10465860 228 18270405984064425913 10980938 120 18410289177580916111 11132069 177 18342448244995325437 11471102 20 18410291384940853397 11543360 7 15769199657183810893 12251169 10 18261660533038534952 12382932 28 18409447016072078067 12932764 1 17676475181643502132 13140716 1 18263358251790045776 13380535 21 18407764745849036607 13581323 91 14706928445253779809 13583140 156 16515945047898374469 14144814 61 18335413590985850373 15309172 13 18335135380458565327 15775835 57 18408604794217692592 16945 1 18335409158648107878 17844478 74 17530961354689836245 18186145 218 18271802398006836613 18522853 295 18334853901186880822 19026448 4 16415476094794092087 200 152 7997969051346012429 20645477 70 18118387476670646415 21501502 16 18192986243547857004 2334 1 17902787797248267580 23402539 116 17917704703877364740 23559900 14 18341335583058638004 2748010 2 18119524594593891246 276578 36 18412545392394128419 449060 62 18412265021218640591 4990 188 17918002650185342711 5104073 3 18 [...truncated...] > 286.75 7.64 1.87 0.97 7.29 0.57 0.19 -3.07 1.37 -0.37 0.03 -0.35 -0.06 -0.36 > 566653 > 1743 > 2 5 10 $$$$ 91692 Mrv0541 06191410013D 44 46 0 0 0 0 999 V2000 1.7290 -5.2252 1.3503 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4844 2.4540 0.3917 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9658 1.0724 -0.7705 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3774 0.7483 -0.9144 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1534 1.7410 -0.3221 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2879 1.7546 1.1943 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1766 3.2215 -0.6915 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3303 2.8355 1.4312 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0465 3.8960 0.3703 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1633 -0.0701 -1.6712 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3306 1.4929 -0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3053 -1.3634 -0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5652 -1.7867 -0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1741 -2.1139 -0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6461 0.4858 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6966 -2.9846 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3055 -3.3118 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5669 -3.7473 0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5602 -0.2797 -1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9422 1.0015 0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8093 -0.5378 -0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1913 0.7434 1.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1249 -0.0262 0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0451 1.2636 -0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6146 0.7847 1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3692 2.0178 1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1934 3.6995 -0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5994 3.3621 -1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3356 2.4237 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2859 3.2417 2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5106 4.7454 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9784 4.2817 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0658 0.1113 -2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3793 -0.1541 -2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2493 0.3214 -1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4532 -1.2034 -0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8122 -1.8152 -0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6858 -3.3115 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5829 -3.8993 0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3244 -0.6834 -2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 1.5812 1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5360 -1.1376 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4357 1.1361 2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0969 -0.2284 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 11 2 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 14 17 2 0 0 0 0 14 37 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 560 > 328.836 > C19H21ClN2O > 91692 > 8 > 1 18 26 51 46 88 78 38 20 39 61 47 75 41 11 44 35 50 80 45 60 72 82 19 43 36 17 93 65 22 42 83 69 48 71 63 29 86 25 67 33 34 73 77 27 24 32 91 90 52 10 14 56 62 66 64 92 13 7 85 74 68 16 15 23 70 5 3 40 89 76 53 30 49 81 12 84 6 59 9 8 54 2 21 57 55 58 37 87 31 28 4 79 > 29 1 -0.18 10 0.44 11 0.69 12 -0.14 13 -0.15 14 -0.15 15 0.12 16 -0.15 17 -0.15 18 0.18 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.66 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 0.3 > 7 > 5 1 2 acceptor 1 4 donor 5 5 6 7 8 9 rings 6 12 13 14 16 17 18 rings 6 15 19 20 21 22 23 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0001662C00000001 > 693818 > 25373 > 10074138 170 17548671420433552096 10090160 65 18198056074705832733 1100329 8 18411701019584138622 11070050 100 18128546040244727713 11477941 20 8730469160405517059 12160290 23 17477186697670459292 12549972 3 17969227725030993817 12553582 1 18124604072158541759 12788726 201 17255980965209725074 13004483 165 17472420945828557497 13052359 8 17760924438966517364 13140716 1 18338237166763401418 13533116 47 18338528460995005139 138480 1 18266740186158280270 13955234 65 18410300202988714793 14081887 123 17184453331729591290 14178342 30 18267593588171512549 14787075 74 18338529525804412694 14844126 61 17110434200262772643 14866123 147 17977656838851367898 14955137 171 18128551370273248606 15375462 189 18266470797610203775 15475509 35 17899734261012704691 15927050 60 18197217160445270318 17138139 8 17267474607501121031 17868525 174 18122915222383083041 20600515 1 17338997439023389345 21049683 118 17627765819910969233 21120745 212 17547872754374875494 21421861 104 1827125810986 [...truncated...] > 459.37 7.57 6.11 1.37 12.21 5.08 0.14 -2.21 1.98 -9.52 2.42 0 -0.05 -0.22 > 970187 > 2578 > 2 5 10 $$$$ 91693 Mrv0541 06191410013D 33 34 0 0 1 0 999 V2000 -0.2526 0.0693 -2.6390 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5669 3.9919 0.2294 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 -0.5554 0.4485 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3495 0.6878 0.9217 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0236 0.2722 -0.5807 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0129 -1.4394 0.0381 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9823 -2.5550 0.4933 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2688 -1.4779 0.9025 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6557 -0.0603 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 -2.6599 -0.3868 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7925 0.6670 -1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0908 0.4241 1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1629 -3.7600 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 1.9278 -1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6851 1.6846 1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2912 -0.8078 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8333 2.4366 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4132 1.1543 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3036 -1.7200 -0.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4538 -3.5170 0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2843 -2.4005 1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7149 -2.4801 0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0743 -1.2505 1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9405 -2.8665 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7882 -1.7161 -0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9880 -0.1433 2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5005 -3.5631 1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0461 -3.8226 -0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6617 -4.7330 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5033 2.5156 -1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0285 2.0684 2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4346 -1.7542 -0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7539 2.1692 0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 16 1 0 0 0 0 4 18 2 0 0 0 0 5 16 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 17 2 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 561 > 284.184 > C13H15Cl2N3 > 91693 > 6 > 1 57 5 23 64 10 33 28 21 15 35 26 11 56 9 59 18 29 50 37 8 44 25 14 62 6 7 58 13 49 48 41 32 61 65 46 12 42 3 17 63 54 60 27 55 22 2 38 36 30 40 34 16 20 39 53 52 4 51 47 43 31 24 19 45 > 20 1 -0.18 11 0.18 12 -0.15 14 -0.15 15 -0.15 16 0.04 17 0.18 18 0.37 2 -0.18 26 0.15 3 0.31 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.71 5 -0.57 6 0.14 8 0.26 9 -0.14 > 5 > 5 1 13 hydrophobe 3 3 5 16 cation 3 4 5 18 cation 5 3 4 5 16 18 rings 6 9 11 12 14 15 17 rings > 18 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0001662D00000001 > 306091 > 28143 > 12173636 292 18339356362252597404 12788726 201 18335133249690816499 13004483 165 18339919449640067747 13132413 78 18124319569414295539 13134695 92 17907291414398899007 14142880 1 18187358835652557348 14817 1 13947234711299014317 14955137 171 17904785605676824475 15906896 17 18272358733758043023 16945 1 18337378401026872731 19765921 60 17769638824726318601 20600515 1 17839763773548921359 20645476 183 18127118676414488460 21524375 3 17972036946494084938 22112679 90 17977138908328353187 2255824 54 17403452971233486843 23419403 2 17181049716033441957 23557571 272 18266180719972254734 23558518 356 18333732390631776130 25 1 17978511936437574632 266924 78 17326586143521848925 298252 57 16986013606149600844 3060560 45 17618783561457384286 3729539 64 17114135182456962070 576247 118 17980176901742086343 5845 1 14129925564861320755 6442390 28 18195539090667978601 6443956 14 17833829756764807715 7364860 26 17257094766478167545 81228 2 18261396705845255202 8272917 22 1740402141873 [...truncated...] > 359.23 5.07 4.33 1.52 5.34 1.88 0.94 -1.65 -0.3 -6.28 -0.52 -0.24 -0.29 -0.22 > 732628 > 2112 > 2 5 10 $$$$ 91699 Mrv0541 06191410013D 38 39 0 0 0 0 999 V2000 5.2571 1.3290 -0.5415 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6034 -2.3478 1.9373 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5447 -1.6687 1.8735 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2509 -3.1272 0.4234 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3664 1.9627 0.0616 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4654 -1.0036 -0.3150 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1983 -0.9186 -0.8985 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0284 -2.3640 -0.9829 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1735 -0.4083 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0489 0.7673 0.7464 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2653 3.1016 0.9102 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0973 -0.3959 -0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 4.3425 0.1145 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9978 -0.8874 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4831 0.6291 -1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2841 -0.3542 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5516 -0.5976 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5403 5.6033 0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7582 -2.0475 -1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6074 -1.9846 1.0774 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7694 1.1625 -1.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6700 0.6708 -0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5290 -1.4635 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0241 0.8390 1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 0.6391 1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2378 3.1885 1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9431 2.9839 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9876 4.4274 -0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6587 4.2347 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7887 1.0198 -2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 -0.7320 0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6133 0.2314 1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5199 5.7500 1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8151 6.4790 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2131 5.5547 1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0529 -2.5584 -1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0560 1.9612 -2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5687 -1.4814 0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 20 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 19 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 15 30 1 0 0 0 0 16 22 2 0 0 0 0 16 31 1 0 0 0 0 17 23 2 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > 562 > 345.747 > C15H15ClF3N3O > 91699 > 8 > 3 27 21 24 20 12 29 26 31 22 4 25 11 19 10 2 32 8 15 6 30 9 16 18 13 7 14 17 28 1 5 23 > 27 1 -0.18 10 0.34 11 0.28 12 0.18 14 -0.14 15 -0.15 16 -0.15 17 -0.3 19 0.04 2 -0.34 20 1.16 21 -0.15 22 0.18 23 0.08 3 -0.34 30 0.15 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 4 -0.34 5 -0.56 6 0.29 7 -0.63 8 -0.57 9 0.4 > 7 > 6 1 18 hydrophobe 1 5 acceptor 3 6 7 9 cation 3 6 8 19 cation 5 6 8 17 19 23 rings 6 12 14 15 16 21 22 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001663300000003 > 48301 > 30567 > 11421498 54 18408887355873981067 11578080 2 18047154631969741741 12236239 1 18337109076433872262 12553582 1 18341607174772573655 12592029 89 16805874195548470010 12788726 201 18338234865114325897 13009979 54 18263630780492674258 13149001 5 17616263910266126719 133893 2 17023476231162122686 13583140 156 17345166949713253002 14178342 30 18048579435762029866 14787075 74 18192429895017263532 15375462 189 18335982068884461203 15420108 30 16466121434721559481 192875 21 18187933940553324156 200 152 18260264200130998783 20600515 1 17916598685669378677 23402539 116 18201442544506440702 23557571 272 17988654007442935444 23558518 356 18263657164333919510 283562 15 18408325505753998956 34934 24 18412549812448251975 352729 6 17837211481144310297 532947 4 17765152065608128481 6992083 37 17684643234177066611 7097593 13 17829887633669500826 7164475 11 18411984620089262246 7832392 63 17904486203690411250 > 432.57 7.53 5.16 1.43 1.85 10.07 0.18 -2.39 -1.72 -4.35 2.04 0.69 -0.55 -2.22 > 905263 > 2483 > 2 5 10 $$$$ 91716 Mrv0541 06191410013D 35 37 0 0 0 0 999 V2000 3.1609 1.9338 0.2420 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 0.8760 0.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8032 1.4369 0.2361 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6119 -0.7566 -0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5188 -0.5513 -0.0116 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9980 -0.3373 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6087 0.2219 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1681 -0.2561 0.1150 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4446 0.7954 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 -0.4880 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3002 -2.1893 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2833 0.9010 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9452 -1.2025 0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0278 0.6566 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8302 1.0218 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7834 -1.5818 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6180 1.3048 -0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2799 -0.7987 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6783 -0.0779 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1639 -1.3637 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6163 0.4550 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0023 -0.9269 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0228 -0.7609 -0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0070 -2.6761 -0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3600 -2.6379 0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2993 -2.3650 -0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5701 1.5625 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7110 -2.1749 0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2390 2.0229 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3923 -2.5904 -0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8834 2.2716 -1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0571 -1.4589 0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7542 0.0754 -0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8390 -2.2069 -0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6560 0.7677 -0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 10 1 0 0 0 0 5 14 2 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 17 1 0 0 0 0 12 27 1 0 0 0 0 13 18 2 0 0 0 0 13 28 1 0 0 0 0 15 19 1 0 0 0 0 15 29 1 0 0 0 0 16 20 1 0 0 0 0 16 30 1 0 0 0 0 17 21 2 0 0 0 0 17 31 1 0 0 0 0 18 21 1 0 0 0 0 18 32 1 0 0 0 0 19 20 2 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > 563 > 298.36 > C16H14N2O2S > 91716 > 8 > 1 186 183 126 101 36 14 187 178 170 188 38 148 168 196 177 8 120 6 157 200 33 89 3 70 23 97 152 61 167 114 63 176 52 47 82 17 78 199 12 192 44 9 99 76 53 143 113 80 130 67 60 74 46 105 91 149 108 155 194 51 11 163 136 121 65 96 111 139 27 132 37 50 75 146 116 15 160 64 4 22 175 179 129 58 2 66 100 131 73 43 201 197 88 142 112 48 166 72 107 56 79 150 102 144 26 134 21 68 145 103 98 117 20 83 135 19 18 49 141 138 85 173 13 124 154 35 69 109 172 137 162 190 123 122 104 133 184 16 7 153 71 181 159 77 41 165 32 24 86 39 198 195 84 118 185 147 57 189 174 40 45 151 10 106 54 87 55 164 34 119 5 140 191 62 127 93 158 81 94 115 169 171 110 28 25 30 29 193 92 125 182 95 156 42 161 128 90 31 59 180 > 30 1 -0.08 10 0.23 11 0.3 12 -0.15 13 -0.15 14 0.44 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.48 5 -0.57 6 0.12 7 0.57 8 0.34 9 0.04 > 5 > 4 1 3 acceptor 5 1 5 9 10 14 rings 6 6 12 13 17 18 21 rings 6 9 10 15 16 19 20 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001664400000001 > 679661 > 20369 > 10638233 991 15068631491039928470 10835480 77 18341325695200403904 11315181 36 17989491839735307833 11524674 6 17132114658618430679 11719270 70 18271803498120409662 12091667 2 18113900468564840755 12107183 9 17692255132170647074 12166972 35 18334298690359176693 12236239 1 18040152924421875928 12516196 113 18060136548494335208 12616971 3 17561358517365123733 13402501 40 18411138026100678678 13533116 47 17275107189609064430 13668630 136 17346602979974663558 13685833 64 18409733966879006938 14170010 4 18413105083206259656 1420 363 18410858762963287178 14251752 14 18335136470937114385 14251764 18 18202284723490410191 14251764 46 18113898264618948301 14341114 176 18412829096907284564 14933364 13 18334577944963733133 15183329 4 18410292480141618225 17844677 252 18408610266191027333 17857418 61 18343582941111130866 19489759 90 17676488346140322297 200 152 18060700589105523632 20281389 69 18333447646936779693 21150785 3 16370731447658644062 21236236 1 18130228155976611809 212 [...truncated...] > 414.32 19.7 1.78 0.67 0.94 0.18 -0.01 1.27 -0.92 -0.38 -0.03 0.2 -0.03 0.82 > 887241 > 2308 > 2 5 10 $$$$ 91753 Mrv0541 06191410013D 43 45 0 0 1 0 999 V2000 -1.2555 -0.7849 -1.1752 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2281 -0.3605 0.7282 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0040 0.8636 -1.1793 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3745 -0.4419 -0.1503 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0647 -1.6506 0.1411 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6030 -1.8143 -0.2554 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4897 -2.7073 1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0515 -0.3757 -1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 -1.2759 -0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3618 0.9367 -1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7055 0.4563 -1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4449 0.2410 0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 -0.8587 -0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6928 1.3539 -1.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8466 0.5396 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6597 1.4959 1.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4151 0.6693 1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1316 0.0817 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9047 2.0862 0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5724 0.1634 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8848 1.4137 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2750 0.3385 2.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9915 -0.2492 0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5633 -0.1207 1.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6405 -1.7535 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9989 -1.7399 0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4427 -2.7918 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 -2.6009 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3363 -3.7159 0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9228 -2.6092 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 -2.3155 -0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4239 1.6391 -1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1602 -1.5823 -0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9347 2.3796 -1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8847 2.0076 1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4225 1.0415 1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4696 -0.0204 -1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1106 3.0682 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3020 -0.4024 -0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8623 1.8545 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9432 0.4422 3.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9946 -0.6066 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2332 -0.3774 2.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 4 12 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 14 2 0 0 0 0 10 32 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 16 2 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 17 22 1 0 0 0 0 17 36 1 0 0 0 0 18 23 2 0 0 0 0 18 37 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 564 > 321.3698 > C20H19NO3 > 91753 > 1 > 1 22 3 120 143 54 108 51 105 61 180 21 153 7 47 140 63 146 189 32 59 98 199 126 28 188 104 173 148 164 96 85 34 178 184 118 25 13 37 74 99 138 50 160 197 30 43 9 182 92 136 64 35 60 26 132 48 167 190 10 84 88 125 163 144 112 18 162 109 46 156 72 94 161 151 107 8 185 134 29 145 11 89 116 186 55 20 152 198 101 83 66 119 17 68 174 58 6 201 91 200 158 62 45 36 111 168 70 154 19 52 121 137 31 65 142 192 183 181 95 5 76 171 41 202 15 82 75 38 193 86 2 170 56 191 117 122 57 78 90 53 77 16 159 129 149 175 187 14 33 44 23 40 155 102 150 195 166 80 147 110 139 73 71 114 87 39 106 81 27 12 124 67 49 196 69 115 133 130 24 127 113 176 123 141 128 4 179 42 93 177 103 194 172 131 97 100 79 169 157 135 165 > 36 1 -0.36 10 -0.15 11 0.08 12 0.39 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.16 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.17 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 5 0.28 6 0.28 8 0.08 9 -0.15 > 7 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 15 17 18 22 23 24 rings 6 4 12 16 19 20 21 rings 6 8 9 10 11 13 14 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0001666900000001 > 875421 > 35574 > 10042902 136 7925327599586092905 10319926 262 18410581716166930722 11036077 4 17821731667569715027 11089746 13 18131349725970272893 11186622 174 16056605322869470270 11524674 6 15068628201617290705 11961588 58 14476955697079292598 11991303 11 14836110091865681412 12107183 9 18040155127840384149 12403259 118 18341335599304791663 12596602 18 18262519324829457664 12633257 1 17967819374772509543 12838862 33 18339355263880887685 13103583 49 17822293521710213986 13402501 40 17489867128892351025 13668630 136 12468357933967532112 13673619 4 14201114609137854174 13685833 64 14201116799692422432 13878862 14 15697706057393594720 13941219 33 16008748013406610227 14123256 10 12535627171977702013 14123256 34 11314319338748472469 14251732 14 8214144062152151554 14251764 18 17822015341078739199 14251764 30 13839991027501872577 14347424 109 18334290981773348128 14466204 15 18409452487876523213 14617045 38 12324238360519525569 14739800 52 17988072301367495339 14767858 380 1210384456185 [...truncated...] > 471.32 20.27 1.89 1.72 0.88 0.66 0.35 -6.62 9.22 3.37 0.36 -2.31 -0.26 -0.38 > 1013693 > 2586 > 2 5 10 $$$$ 91776 Mrv0541 06191410013D 43 44 0 0 0 0 999 V2000 3.0154 -0.8135 -1.8343 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1637 1.5067 0.0163 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0912 3.1900 -0.8324 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 2.8687 1.3182 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6319 3.3937 0.3027 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5901 1.6413 1.1467 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2132 -0.8851 -1.5977 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3758 -1.3108 0.6587 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3976 2.0421 0.1022 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8271 -1.1230 0.7389 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2505 -2.2037 -0.5104 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2263 -3.0211 0.7959 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3023 -0.7107 -0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8761 0.0087 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5276 -0.0737 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7748 1.3763 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5494 -2.8411 1.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9382 -2.6177 1.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1983 -0.6537 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5213 1.2977 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5619 -1.1678 -0.9874 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0818 -1.7740 0.3177 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0037 2.2183 0.1218 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7799 -0.8129 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8053 2.0533 0.1081 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4389 -1.5880 -1.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0919 -2.5335 -1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6224 -2.4776 -1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 -4.0834 0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3810 -3.2082 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6641 -1.8416 1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5410 -3.5054 2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8668 -3.0104 1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8331 -3.1621 2.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9316 -1.5693 2.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0980 -0.2302 -0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2015 -1.8485 -1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9164 -2.8531 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8422 -1.6408 1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3870 1.9447 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3404 -2.6305 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6490 -1.5634 -2.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2597 -1.0981 -1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 21 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 25 1 0 0 0 0 6 25 1 0 0 0 0 7 24 1 0 0 0 0 7 26 1 0 0 0 0 8 24 2 0 0 0 0 9 16 2 0 0 0 0 9 20 1 0 0 0 0 10 19 2 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 29 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 24 1 0 0 0 0 16 23 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > 565 > 396.375 > C16H17F5N2O2S > 91776 > 8 > 2 4 3 1 > 23 1 -0.37 10 -0.7 11 0.14 13 -0.14 14 0.09 15 0.09 16 0.17 19 0.5 2 -0.34 20 0.17 21 0.23 22 0.25 23 1.16 24 0.63 25 0.82 26 0.28 3 -0.34 4 -0.34 5 -0.34 6 -0.34 7 -0.43 8 -0.57 9 -0.62 > 76 > 6 1 10 acceptor 1 8 acceptor 1 9 acceptor 3 12 17 18 hydrophobe 5 1 10 19 21 22 rings 6 9 13 14 15 16 20 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001668000000002 > 920607 > 30446 > 10062212 137 18265049137301563350 10366900 7 18056197122875671624 10906281 52 17979073009496023465 1100329 8 18339928086913972912 11578080 2 17532626020043138884 11680986 33 18192432089592785102 12035759 4 18268973333630495999 12553582 1 18190738639753702722 13132413 78 18193840344823139492 13140716 1 18412548678223925881 14178342 30 18124011473781690313 14223421 5 18267308818580391504 14790565 3 17977684017262700100 14955137 171 18126307262560756835 15209289 33 18337116678573257171 15420108 30 17407958791607493081 16752209 62 18337103484312625398 16945 1 18412266142147660847 18186145 218 18261106409126992351 19591789 44 18335712593523577640 20028762 73 18272376360853127351 20600515 1 18335711499124517022 20691752 17 18186796968036045804 20775438 99 17695033962779351479 20905425 154 18126013890988879372 21501502 16 18343022211339693357 22182313 1 17973445691520288787 22393880 68 18263620975446302167 2334 1 18411982507023868277 23402539 116 18269272366497296854 2352611 [...truncated...] > 480.85 6.94 3.95 1.44 0.34 1.6 -0.25 -1.04 -2.24 -0.51 1.43 -0.27 -0.84 -0.55 > 1015395 > 2733 > 2 5 10 $$$$ 92256 Mrv0541 06191410013D 35 37 0 0 0 0 999 V2000 5.8649 -0.2017 -0.6664 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1474 -4.8832 -0.6773 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8032 5.0904 -0.6645 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0374 -0.0022 0.7575 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4853 -0.0510 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7818 -1.2594 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6947 1.3085 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4314 0.5202 1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7864 -2.3068 1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6771 1.7542 1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8937 -0.6685 -0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4602 -1.2586 -0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3212 1.9549 -0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7856 0.4743 0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5261 -3.4413 0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3376 2.9375 0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2479 -0.7146 -1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2001 -2.3930 -1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9815 3.1383 -1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1940 -0.1432 -0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2331 -3.4844 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9898 3.6295 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 0.0004 1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 1.0072 2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2364 -2.2810 2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9539 1.2196 2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1895 -1.1115 -1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4404 -0.4366 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4465 1.5933 -1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5114 0.9241 1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5422 -4.2844 1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1215 3.3083 1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5518 -1.1963 -2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7430 -2.4143 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7022 3.6657 -1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 23 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 24 1 0 0 0 0 9 15 1 0 0 0 0 9 25 1 0 0 0 0 10 16 1 0 0 0 0 10 26 1 0 0 0 0 11 17 2 0 0 0 0 11 27 1 0 0 0 0 12 18 2 0 0 0 0 12 28 1 0 0 0 0 13 19 2 0 0 0 0 13 29 1 0 0 0 0 14 20 2 0 0 0 0 14 30 1 0 0 0 0 15 21 2 0 0 0 0 15 31 1 0 0 0 0 16 22 2 0 0 0 0 16 32 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 19 22 1 0 0 0 0 19 35 1 0 0 0 0 M END > 566 > 347.666 > C19H13Cl3 > 92256 > 6 > 2 1 3 > 34 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 0.18 21 0.18 22 0.18 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.18 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 0.43 5 -0.14 6 -0.14 7 -0.14 8 -0.15 9 -0.15 > 3 > 3 6 5 8 11 14 17 20 rings 6 6 9 12 15 18 21 rings 6 7 10 13 16 19 22 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001686000000002 > 671406 > 15223 > 10165383 225 18125175839653681840 10254770 206 17255682994267106382 11045515 52 18192991753685170167 11488393 25 17402068699132130035 11578080 2 16772937246321834826 12363563 72 18122345945858360370 12532896 13 18194682570888186924 12730499 353 17690006635256377625 12788726 201 18335129899616319098 13004483 165 18268422619707149810 13134695 92 17689418804039692286 13540713 4 17989201569572975216 13590594 115 18192999433988814627 13681431 1 17762337315666123715 13955234 65 17258218467504803369 14508225 48 18267864076146983646 14955137 171 17115788272387181904 15842332 3 17822281359085226514 17357779 13 18129088099482540846 17539 30 18411697716247664942 1813 80 17840326723660559606 18785283 64 17325771374860983584 19591789 44 18123191195268732275 20101258 96 18192170380382560128 20600515 1 17830430019440542626 21033648 29 18195805168403932208 21120745 212 18194140713635766316 21285901 2 18060420231205568767 21304303 282 17906411555581827844 21524375 3 180488839959763361 [...truncated...] > 458.36 6.92 6.65 1.32 13.15 0.97 0.11 -0.94 -1.5 -12.84 -1.48 0 -0.04 0.02 > 977805 > 2428 > 2 5 10 $$$$ 92292 Mrv0541 06191410013D 37 38 0 0 1 0 999 V2000 -2.3148 -1.9405 -0.0407 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3008 1.1143 0.0695 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7856 -0.3313 0.4261 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6335 -1.3122 0.0179 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2006 0.9223 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5446 -0.3736 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1667 2.0655 0.0708 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7767 1.6252 -1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7564 2.1032 1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1765 -0.7035 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5310 -2.4382 1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7876 -1.9346 -1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9741 -0.7638 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5475 1.6314 -0.4189 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9998 0.3359 0.2409 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8648 -0.3754 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2428 2.4728 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8077 2.8720 -0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8670 1.7275 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4787 0.9622 -2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3599 2.6144 -1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3653 1.8288 2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8494 2.1321 1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 3.1215 0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9263 -0.0006 0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4598 -1.7032 0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2346 -0.6993 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -2.9808 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2815 -2.0467 2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2373 -3.1720 0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 -2.5905 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0846 -2.5467 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8903 -1.1787 -2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2770 2.4261 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5123 1.4880 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9446 0.0127 -0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1596 0.4767 1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 M END > 567 > 206.3239 > C14H22O > 92292 > 6 > 2 3 1 > 8 1 -0.57 13 0.49 15 0.06 2 0.14 4 0.14 5 -0.28 6 -0.12 7 0.14 > 12 > 5 1 1 acceptor 3 2 8 9 hydrophobe 3 4 11 12 hydrophobe 5 2 3 4 5 6 rings 6 5 6 7 13 14 15 rings > 15 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 0001688400000002 > 38351 > 25433 > 10967382 1 18266176132535387985 11132069 177 18339072680094960050 12382932 28 18052532175604867192 12423570 1 11213693026295036192 12524768 44 17910111309251547575 13132413 78 18190177880455232854 13140716 1 18410854395187399393 13172582 1 17474953121323596897 13380535 76 18268703927053119703 15775835 57 18341620372605499185 16945 1 18266162968323514784 17990270 104 18127407861000011271 20511035 2 18338234985183369378 20588541 1 18196652895603874740 21501502 16 18410016567332223925 22344851 341 18120383059719548202 22721475 48 18338524019181312145 22802520 49 17691717861805842476 2334 1 18266457805112333697 23419403 2 15821754032258192371 23552423 10 18333169462020633541 23559900 14 18270964536767914686 2748010 2 18339357594976575173 2897 32 18192432957149603777 5084963 1 18410577326746790352 5255222 1 18263915553735021417 53812653 166 18339073766247075224 63268167 104 18121497951630466449 7364860 26 18272367525345068472 81228 2 17475229575261940475 > 302.82 3.84 2.75 1.05 1.18 0.24 -0.14 -0.38 -0.09 -0.24 0.17 -0.48 0.01 0.15 > 633177 > 1766 > 2 5 10 $$$$ 92383 Mrv0541 06191410013D 43 45 0 0 0 0 999 V2000 0.1766 1.5194 -2.6374 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1076 5.0842 1.3825 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3955 -0.8828 0.9929 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0085 0.4306 -2.1313 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8740 0.1990 1.8679 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9636 -2.6335 1.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1374 -3.0189 0.4838 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4949 -0.9730 -0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5757 -1.4345 0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4569 -2.0005 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4740 0.2681 -1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8036 1.4783 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7097 -2.0536 -1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2933 -3.5008 1.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7683 -1.1831 0.2453 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0037 -0.4917 0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 2.0876 -1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2758 1.9316 0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2999 -0.6489 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1732 3.2121 -0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6794 3.0563 1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6278 3.6962 0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4205 -1.4275 -0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4230 -0.0196 0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6643 -1.5773 -1.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6666 -0.1692 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7876 -0.9484 -1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2938 -1.1390 -0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3384 -2.8988 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4951 -2.1578 -2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6370 -2.9087 2.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7138 -4.2324 1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0447 -4.0032 2.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6315 -0.8386 -0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9378 -2.2656 0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0980 1.4462 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6474 3.7125 -1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0451 3.4234 2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5749 -1.9359 -1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3550 0.5927 1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7589 -2.1838 -2.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5413 0.3208 0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7560 -1.0650 -1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 22 1 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 4 11 2 0 0 0 0 5 16 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 10 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 27 2 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > 568 > 403.259 > C20H16Cl2N2O3 > 92383 > 1 > 1 126 313 78 435 25 147 286 428 82 261 282 185 38 41 169 265 249 112 245 500 544 321 52 186 403 421 456 16 223 436 483 64 222 492 203 72 335 33 246 363 123 283 309 364 14 146 334 80 323 31 376 83 59 113 184 109 297 36 540 13 462 58 516 386 294 373 489 507 433 143 20 459 201 480 15 17 87 401 374 152 68 299 166 409 263 209 51 518 269 262 344 7 134 117 133 550 102 75 95 327 119 139 168 239 91 397 324 230 482 252 86 496 164 21 266 250 368 5 259 503 12 319 99 173 229 281 129 90 53 350 2 10 165 444 3 545 399 43 11 183 40 22 380 157 24 392 125 42 61 135 295 307 140 8 193 142 97 6 141 89 98 302 509 387 366 322 120 70 535 236 439 130 271 55 104 94 155 542 202 304 347 473 47 484 63 > 35 1 -0.18 10 0.11 11 0.57 12 0.09 13 0.18 14 0.26 15 0.34 16 0.42 17 0.18 18 -0.15 19 0.09 2 -0.18 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.34 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 0.31 7 -0.71 8 -0.09 9 -0.09 > 6 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 5 6 7 8 9 10 rings 6 12 17 18 20 21 22 rings 6 19 23 24 25 26 27 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 000168DF00000001 > 731176 > 35532 > 10165383 225 16890100221756345641 104564 63 18048334253400771168 11370993 70 17691394635346714593 114674 6 18262790882293989403 11578080 2 18056173814077594536 12156800 1 16883808507000566256 12788726 201 18122065290829513098 13134695 92 18411989082402254597 13533116 47 18339078319846144231 13540713 5 17610634012266098626 13583140 156 18266186209193672859 13631057 29 18192435174033438198 13911987 19 17823725039053857454 14681490 219 18411703179493765508 15210252 30 17167868568644507620 15420108 30 17912905465183219874 17357779 13 18113336375422294126 17980427 26 17912067649728280692 18681886 176 18273207612417143691 20775438 99 17979053205586873655 21641784 216 17679041317592969806 21860390 5 18129102405881921541 221357 26 18113894923725353183 23559900 14 18339917221031926835 238 59 18194414517515640251 24941158 1 17908946063540080341 25222932 49 16982923218910418095 283562 15 18190749626950439658 345986 75 18190452762404125187 463206 1 18409453604557691451 474 4 1812 [...truncated...] > 531.82 8.98 5.17 1.92 14.74 5.29 0.56 -6.91 2.79 -4.84 -2.61 -0.31 0.2 -0.61 > 1139666 > 2974 > 2 5 10 $$$$ 9298 Mrv0541 06191410013D 24 24 0 0 0 0 999 V2000 -0.6271 -3.1981 0.2533 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6718 2.6912 -0.0805 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7415 0.2061 -0.2013 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1505 0.7016 -2.1334 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2215 0.2538 -0.2365 P 0 0 1 0 0 0 0 0 0 0 0 0 1.0443 -0.7018 0.3375 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5471 -0.5551 0.2541 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2036 1.4884 0.8230 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3034 -0.4980 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1900 -1.5699 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 0.8100 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1432 1.0476 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5585 -1.3324 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0351 -0.0236 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7662 -1.8846 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1119 2.5650 0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1039 1.6601 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2527 -2.1693 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6888 -2.2544 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8731 -1.9099 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9382 -2.5274 0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1501 3.1285 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7662 3.2273 -0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1132 2.1910 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 M END > 569 > 321.545 > C8H8Cl3O3PS > 9298 > 6 > 1 13 16 28 29 22 23 6 20 26 17 10 19 14 7 12 27 24 18 9 15 8 21 11 4 25 2 5 3 > 18 1 -0.18 10 0.18 11 -0.15 12 0.18 13 -0.15 14 0.18 15 0.28 16 0.28 17 0.15 18 0.15 2 -0.18 3 -0.18 4 -0.68 5 1.49 6 -0.35 7 -0.55 8 -0.55 9 0.08 > 4 > 1 6 9 10 11 12 13 14 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000245200000001 > 313718 > 5074 > 10608611 8 18412539942207464264 12173636 292 18409164433183774333 12403259 226 18338793425257898413 12403260 363 18341039736150605337 12500047 106 18337109076755300526 12553582 1 17325786162465727346 12932764 1 18269291212291311510 13140716 1 18410018758087720915 14115302 16 18334585645935040630 14178342 30 18045494481170262826 16945 1 18119819255067459367 17802600 8 18410289177396397193 17804303 29 18337394833793267262 18186145 218 18202291285767999841 193761 8 17400922398373120059 20510252 161 18341612659318957129 20645476 183 17969237791864448255 20645477 56 18336262443874413721 21501502 16 18271521021814334602 21524375 3 18262802856932082675 23402539 116 18341884182840482239 23419403 2 16460755323639951781 23557571 272 17982180211843329428 23559900 14 18342172306495054112 2748010 2 18123187068242789795 3286 77 18411416176825436956 350125 39 18336551516806630369 633830 44 18131074818652867245 69090 78 18342451560673239175 7364860 26 18341894117257963194 74978 22 18 [...truncated...] > 324.97 7.17 3.04 1.04 0.67 0.47 -0.6 -1.33 -0.3 -0.32 0.52 -0.92 -0.38 0.36 > 609146 > 2074 > 2 5 10 $$$$ 932 Mrv0541 06191410013D 32 34 0 0 1 0 999 V2000 0.0445 -0.7887 -0.1532 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7545 2.9395 -0.0657 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1138 1.8512 0.1136 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2925 -2.8909 -0.0093 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2197 -0.5951 -0.2337 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 0.3326 0.3931 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2458 1.6335 -0.2872 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1518 0.0850 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0472 0.5970 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2359 1.8297 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4059 -0.6441 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4402 0.6687 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 -1.8163 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9684 -0.0400 1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7005 -0.0186 -1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1908 -0.5075 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5543 -1.7469 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3357 -0.2690 1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0678 -0.2475 -1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8854 -0.3726 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 0.3844 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7756 2.4844 0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4286 1.6250 -1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6709 -2.7841 -0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5552 0.0382 2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0789 0.0640 -1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2759 -0.4621 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9676 -0.3654 2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4833 -0.3288 -2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0696 1.6786 0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2351 -2.6586 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4271 -0.6384 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 3 12 1 0 0 0 0 3 30 1 0 0 0 0 4 17 1 0 0 0 0 4 31 1 0 0 0 0 5 20 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 11 13 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 0 0 0 0 15 19 2 0 0 0 0 15 26 1 0 0 0 0 16 17 2 0 0 0 0 16 27 1 0 0 0 0 18 20 2 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 19 29 1 0 0 0 0 M END > 570 > 272.2528 > C15H12O5 > 932 > 6 > 1 2 3 4 5 > 29 1 -0.36 10 0.42 11 0.08 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.57 20 0.08 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.45 31 0.45 32 0.45 4 -0.53 5 -0.53 6 0.42 7 0.06 8 -0.14 9 0.09 > 16 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 6 1 6 7 9 10 11 rings 6 8 14 15 18 19 20 rings 6 9 11 12 13 16 17 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 42 > 000003A400000001 > 571432 > 40627 > 10411042 1 18194401096502781150 10912923 1 17775289374169302715 11471102 20 18409167740013303136 11796584 16 16515682217453739826 12107183 9 17911812266988603433 12236239 1 17846782927527132233 12553582 1 18340770347454809686 12670546 56 17846780715271224817 13134695 92 18411135840020587740 13140716 1 18051691341700314056 13167823 11 18130787863002487719 13533116 47 18272650164722205251 13544592 145 17966972716770788683 13544653 18 18335425625310108060 13862211 1 18338234865420683466 13955234 65 18340485685327503208 14386348 63 17821730550582292323 14739800 52 16629947941436968392 14790565 3 17904209474859109764 15196674 1 18410573942249588781 15375462 189 18060138747258984960 15848702 151 18412547583154529415 15961568 22 16153995775816220404 16945 1 18410295852155461268 17349148 13 17846780711034117271 17357779 13 18114170922175851245 1813 80 18200606786772715838 18222031 100 18271244928563761478 200 152 18272086102577871905 20028762 73 18130783430206797126 20279233 [...truncated...] > 382.24 10.82 2.18 0.93 8.91 0.34 -0.06 -3.88 0.02 -3.74 0.09 1.12 -0.04 0.02 > 848765 > 2034 > 2 5 10 $$$$ 9395 Mrv0541 06191410013D 32 32 0 0 0 0 999 V2000 2.0511 -0.0145 0.7792 P 0 0 2 0 0 0 0 0 0 0 0 0 0.9123 -1.0181 0.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1189 1.1601 -0.3358 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4258 -0.8462 0.5583 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8530 0.4538 2.1933 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9017 1.3453 0.1817 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.2942 -0.6579 -0.6259 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5064 0.2099 -0.1780 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4190 -0.7166 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1383 2.1379 -0.2241 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7504 -1.3528 -0.7251 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8729 0.5383 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3070 -1.6665 -0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1250 -0.1021 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 0.8461 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6638 -1.3585 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0163 3.1141 -1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0535 -2.0724 -0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0340 2.6489 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1176 1.6507 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9604 -2.0362 -1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -0.5285 -1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 1.3082 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9515 -2.6460 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5536 1.8350 0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3320 -2.1221 -0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7884 3.8864 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1051 2.6102 -2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 3.6006 -1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3296 -2.4791 -1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8525 -1.4033 -0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0102 -2.8963 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 18 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 16 2 0 0 0 0 13 24 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 M CHG 2 6 -1 8 1 M END > 571 > 275.195 > C10H14NO6P > 9395 > 8 > 1 18 12 23 22 8 10 3 11 5 24 20 21 4 28 19 17 7 26 14 25 6 29 9 27 16 15 13 2 > 20 1 1.51 10 0.28 11 0.28 12 -0.15 13 -0.15 14 0.13 15 -0.15 16 -0.15 2 -0.35 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.55 4 -0.55 5 -0.7 6 -0.52 7 -0.52 8 0.91 9 0.08 > 7 > 5 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 6 9 12 13 14 15 16 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000024B300000001 > 35254 > 25453 > 10366900 7 17095527257894063177 12617007 42 18409455748262758990 12932764 1 16950829375720985859 13760787 5 18413390956170971787 14115302 16 18131351908014203562 14863182 85 16558759975339975854 15342168 16 17532656943063903813 15536298 74 18410292540487652348 1813 80 18336262320122228450 18186145 218 17894903053357826559 19784866 240 17561090159371495950 200 152 16486967367456300475 20612939 158 18408326596322186468 20645477 70 18409729581859932950 21267235 1 18342181055481047247 21503847 285 18114180830470126208 21709351 56 18338229371872091181 22224240 67 9510878346710178990 2255824 54 18334009506432647274 23402539 116 17560510708332662335 23559900 14 18343015597195455066 3286 77 17418087706863684416 474 4 17677893615989195412 58051976 100 18408323280697449007 633830 44 18259979396955495043 7364860 26 18341613763378726872 90127 26 17967535675282599913 9971528 1 18341890767252031058 9981440 41 17760648466534393136 9999458 23 18187367614375773854 > 334.08 10.14 2.46 1.1 5.32 1.41 -0.37 -1.07 2.48 -3.46 1.07 -0.85 0.28 -0.6 > 661547 > 1998 > 2 5 10 $$$$ 9411 Mrv0541 06191410013D 27 27 0 0 1 0 999 V2000 2.6330 -2.3251 -0.1577 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3439 -2.0811 0.2280 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7513 2.5604 0.2864 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6177 0.2308 0.2603 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2911 1.5810 0.0219 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0599 0.1028 0.4387 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7048 -0.6419 -0.7373 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3540 -0.6068 1.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1342 -0.9484 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 1.5300 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4370 0.0313 -2.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1141 0.4852 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6103 -0.7597 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5648 0.8416 -0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 1.0974 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7911 -0.6612 -0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4009 -1.6909 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4251 -0.5465 1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0954 -1.6689 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8170 -0.1320 2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3778 -0.0144 -2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0028 -0.4714 -2.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7454 1.0814 -2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7237 2.4993 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9178 1.4351 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6927 1.4389 -1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2269 -0.0227 -0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 9 2 0 0 0 0 3 10 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 M END > 572 > 261.116 > C9H13BrN2O2 > 9411 > 6 > 1 6 3 2 4 5 > 12 1 -0.11 10 0.69 12 -0.03 13 0.12 14 0.14 2 -0.57 24 0.37 3 -0.57 4 -0.42 5 -0.54 6 0.3 9 0.62 > 2 > 6 1 1 hydrophobe 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 donor 6 4 5 9 10 12 13 rings > 14 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 000024C300000001 > 26022 > 30446 > 11206711 2 18120097186817587454 12138202 97 17458891738975305263 12932764 1 17775287140538278408 13140716 1 18123476248243253776 14617773 55 18059574616247560024 14817 1 13445829608000092445 15775835 57 18060426797872739273 16945 1 18411422847167993272 17844478 74 17677343825873045699 18534176 82 17167854314011658197 193761 8 18122351172806555816 20201158 50 18334292101852184650 20645476 183 16600733625155214174 21061003 4 18264786513062766209 21501502 16 18268433425981594344 22112679 90 17703785886393711987 2334 1 18338522919944010528 23388829 49 18195790891605072642 23402539 116 18343580750910061628 23493267 7 17458054971919127768 23526113 38 18114168748906334443 23552423 10 18191591856703552474 23557571 272 16877950472419608237 25 1 18188473697788588765 2748010 2 18265619775647013788 5084963 1 17988072275682100018 528886 8 18412262856723974177 63268167 104 18341888614872197903 77492 1 17632301189764666811 > 272.36 4.67 2.27 1.24 1.47 0.17 -0.27 -0.78 -0.78 1.17 0.16 -1.46 -0.21 0.05 > 538964 > 1654 > 2 5 10 $$$$ 9502 Mrv0541 06191410013D 25 25 0 0 0 0 999 V2000 3.7510 2.2233 -0.2057 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8694 -0.7860 0.2001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4493 1.2723 -0.3704 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8345 -1.9001 0.0616 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9414 0.2431 -0.1707 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2369 -0.1099 -0.1977 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4511 0.0129 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3236 1.0853 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9148 -1.2811 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9781 -0.6862 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6972 0.8578 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2884 -1.5087 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1795 -0.4393 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4741 -0.8671 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5609 1.8838 0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2173 1.2115 -0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9407 2.0941 -0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2933 -2.1606 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6483 -2.5257 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0670 -0.6311 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0339 -0.5829 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2785 -1.9418 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5531 2.9682 0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7226 1.6171 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5074 1.6085 1.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 3 6 1 0 0 0 0 3 15 1 0 0 0 0 4 10 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 12 2 0 0 0 0 9 18 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > 573 > 249.094 > C9H10Cl2N2O2 > 9502 > 6 > 1 38 23 48 46 42 44 49 7 45 39 40 43 47 4 11 22 27 31 3 12 30 41 24 2 26 34 29 10 6 21 36 19 13 28 37 5 15 20 32 17 16 35 14 25 33 9 18 8 > 19 1 -0.18 10 0.69 11 0.18 12 -0.15 13 0.18 14 0.3 15 0.28 16 0.37 17 0.15 18 0.15 19 0.15 2 -0.18 3 -0.32 4 -0.57 5 -0.55 6 -0.32 7 0.12 8 -0.15 9 -0.15 > 4 > 3 1 4 acceptor 1 5 donor 6 7 8 9 11 12 13 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0000251E00000001 > 422971 > 15223 > 10465860 228 18409735049601278924 10608611 8 18408600374733333333 11471102 20 18408318908763015902 12162725 195 18412544310262738837 12251169 10 18409728460709951303 12346645 44 18338234972082332628 12932764 1 17346308336839199855 13675066 3 17988637497973693282 13922767 16 18413102858191192968 14144814 61 18408603647746079321 14325111 11 18337109072370519444 14415576 193 18410858771911983084 15196674 1 18410011043888477069 15442244 35 18267021656908575994 15536298 74 18412262869920112172 17834072 32 18123471579677768689 17834072 33 18411979199777426023 18186145 218 18336828593578334189 200 152 18201715154401626458 20279233 1 16153423961176516161 20645477 70 18411699898423653134 21267235 1 18410300211072629975 21452121 103 18270389599339484296 21501502 16 18410009952871552509 23402539 116 18272923934833438199 23402655 69 18412819179785496445 4214541 1 18410573976730386605 474 4 17822857618562438780 4990 188 18202013135602132044 5104073 3 18408886247703717433 77779 3 1 [...truncated...] > 290.73 9.23 2.06 0.68 2.41 0.64 -0.06 1.11 -0.35 -0.34 -0.14 0.13 0.12 -0.67 > 576402 > 1753 > 2 5 10 $$$$ 95170 Mrv0541 06191410013D 23 24 0 0 0 0 999 V2000 -1.9874 -1.9203 -2.3306 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.9853 -1.9189 2.3318 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.1115 1.8572 0.5312 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.1096 1.8567 -0.5320 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 -1.3231 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1632 -0.6171 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1786 -0.6065 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1764 -0.7495 -0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1743 -0.7489 0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 0.2523 1.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3249 0.2515 -1.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3537 -0.0124 -0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3516 -0.0121 0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 0.9892 1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5021 0.9884 -1.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5175 0.8569 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5154 0.8566 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5556 0.3634 1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5521 0.3596 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1449 -0.1141 -1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1428 -0.1134 1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6169 1.6607 2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6149 1.6593 -2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 M END > 574 > 485.791 > C12H6Br4O > 95170 > 6 > 2 5 4 7 3 1 6 8 9 10 > 23 1 -0.11 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.11 17 0.11 18 0.15 19 0.15 2 -0.11 20 0.15 21 0.15 22 0.15 23 0.15 3 -0.11 4 -0.11 5 -0.17 6 0.08 7 0.08 8 0.11 9 0.11 > 2 > 7 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 acceptor 6 6 8 10 12 14 16 rings 6 7 9 11 13 15 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000173C200000002 > 499129 > 35523 > 10498660 4 17704072888998861001 1100329 8 13421787652039153074 11543360 7 17488186087857227876 11640471 11 18410573985151477124 12186901 62 17346321547958227119 12236239 1 18410572885639855846 12251169 10 15719684237363351145 12500047 106 17489586770432615542 12553582 1 13110700345081136036 12633257 1 15647346280666601633 12788726 201 18197206156618362047 12892183 10 17458635458577537305 13583140 156 18260552247035367929 14022347 108 12397166703779433761 14420673 8 12470844990884693784 15309172 13 17385724755116714726 15342168 16 17968387821957229901 15669948 3 18059846294620347671 15775835 57 18410576184174940545 15842332 3 18266435707332081058 15885798 251 12685105778269760397 16752209 62 17845919819394830847 1813 80 17903635186255285098 18219364 16 17023177283931053806 19049666 15 15503758720722295943 19784866 34 18187365475872379176 19868273 293 17917994975142165855 204376 136 17531530996502815866 20645476 183 18201719557333923007 20645477 56 17703516566395910741 [...truncated...] > 367.75 9.2 2.05 1.97 0.02 0.15 0 -7.12 0 0.01 0 0 1.23 -2.76 > 732719 > 2279 > 2 5 10 $$$$ 9554 Mrv0541 06191410013D 26 25 0 0 0 0 999 V2000 -1.0539 1.9481 -0.2014 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5434 1.2581 -1.5025 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 1.6487 1.0783 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3328 0.2934 1.7581 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8211 0.1669 -2.1654 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4525 -1.3197 -1.3550 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0673 -0.7623 1.9165 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 -1.7942 0.4870 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9835 -1.7149 -0.6823 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6932 -1.3046 1.0212 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1054 -0.6120 -1.6013 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3419 -1.7554 -0.2365 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9677 0.8422 -0.5956 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6826 1.3007 1.1093 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1728 -0.2740 1.2669 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5699 0.3287 0.6742 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3666 1.6773 -0.7043 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2911 0.8598 -0.5112 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5314 0.5262 0.7274 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2138 -0.2391 -1.0209 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5064 -0.6431 0.6776 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2850 -0.7254 -0.0556 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6302 -0.5967 -0.3477 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2786 0.3000 0.4302 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5392 0.5913 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1534 1.1082 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 24 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 25 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 M END > 575 > 414.0684 > C8HF15O2 > 9554 > 8 > 1 32 52 112 123 70 57 110 22 122 56 98 48 76 14 105 60 31 106 95 118 24 101 6 28 68 20 11 69 92 107 29 36 119 47 39 58 94 91 46 18 104 34 93 42 103 53 10 45 75 90 121 3 74 84 111 96 25 113 80 63 86 8 116 73 99 115 64 2 17 120 82 81 19 15 97 66 41 43 62 50 30 100 12 67 51 78 26 102 108 5 88 16 87 117 7 40 38 71 109 4 23 54 114 77 59 61 27 44 13 85 35 83 37 33 79 55 72 89 49 9 65 21 > 26 1 -0.34 10 -0.34 11 -0.34 12 -0.34 13 -0.34 14 -0.34 15 -0.34 16 -0.65 17 -0.57 18 0.68 19 0.68 2 -0.34 20 0.68 21 0.68 22 0.68 23 0.74 24 1.02 25 0.66 26 0.5 3 -0.34 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 -0.34 9 -0.34 > 7 > 3 1 16 acceptor 1 17 acceptor 3 16 17 25 anion > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000255200000001 > 194393 > 15281 > 10062212 137 10953726833454187213 10863032 1 18201725062928043142 10948715 1 18410299124477273268 11132069 177 18412259532319034066 12011746 2 14189304737537720832 12403814 3 18343297054823478628 13221675 6 18334296448406580545 13224815 77 16370445561681883726 13581323 91 16271924930587665183 14223421 5 17840856688470343107 15309172 13 18410857659389125535 15775835 57 18202005434077027238 16945 1 18269543975506470611 17349148 13 12757143576418435696 18186145 218 18334576832899480542 19422 9 18342740719203965654 200 152 16660360368314936690 23402539 116 14634863171524332170 23419403 2 15176342055278797487 23557571 272 14490465379180073471 23559900 14 18341332185169846302 296302 2 18131917069743763948 474 4 18116438235606893396 74978 22 14979666732339480098 > 393.64 6.47 1.61 1.52 0.49 0.01 -0.1 0.19 0.6 0.23 -0.07 -0.24 -0.02 -0.17 > 857119 > 209 > 2 5 10 $$$$ 9570071 Mrv0541 06191410013D 26 25 0 0 0 0 999 V2000 3.2918 0.9884 0.6210 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2202 -0.1481 0.6620 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3331 -0.0433 -1.3522 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0914 -0.2491 -0.1622 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4548 0.0536 0.6745 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3581 -0.4638 0.0077 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3733 -0.4571 -1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0034 -1.7406 0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9590 -0.3447 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2474 2.2734 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3349 -0.0466 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7988 0.1780 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 -1.3856 -1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7848 0.3521 -1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3931 -0.4027 -1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 -1.7622 1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0341 -1.8566 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4420 -2.6248 0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8709 -0.3491 1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3128 2.2907 -1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6214 3.2403 0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2061 2.2029 0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3276 0.0411 1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8097 0.1635 -0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2171 1.1199 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3912 -0.6539 0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 3 11 2 0 0 0 0 4 9 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > 576 > 190.263 > C7H14N2O2S > 9570071 > 6 > 1 105 111 96 62 52 67 38 91 2 93 102 92 5 77 97 48 108 30 90 12 94 106 45 81 55 75 100 99 29 70 69 66 46 53 98 4 107 79 84 34 27 78 22 50 73 51 89 3 71 95 20 104 109 57 61 6 13 32 103 24 47 60 88 86 82 44 28 17 33 58 68 23 59 76 54 80 110 25 74 49 8 83 10 64 19 43 85 101 87 56 15 16 42 112 39 36 11 21 65 72 9 7 31 41 37 40 18 35 63 14 26 > 12 1 -0.46 10 0.23 11 0.78 12 0.3 19 0.06 2 -0.09 23 0.37 3 -0.57 4 -0.51 5 -0.73 6 0.29 9 0.33 > 5 > 5 1 10 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 3 6 7 8 hydrophobe > 12 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0092071700000001 > 200473 > 25387 > 12616999 72 17060345149084145612 12932764 1 18260545623610241319 14344429 50 18408324376383068606 177051 138 12685083791641238145 17834072 33 18270959154852009471 18186145 218 18412827975604270207 190213 19 17632297861186065947 20279233 1 18113620105399292435 20523700 14 16200152122666658477 20606313 2 18412263969163130432 20645476 183 16988562467476625605 20645477 70 18342738485852912671 22485316 2 18408319995516634587 3060560 45 18060147539689919622 3248919 1 17560797732022276919 449060 62 18341332292327958856 522135 26 18411984637306158379 5374978 207 14707208833788491493 > 229.1 7.87 1.49 1.08 9.71 0.59 0.37 0.55 -0.7 -2.17 -0.11 -0.28 -0.14 -0.03 > 418327 > 1486 > 2 5 10 $$$$ 9595287 Mrv0541 06191410013D 27 26 0 0 0 0 999 V2000 0.8254 1.7572 -0.9426 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4859 0.6539 1.5390 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4499 0.2270 -0.2033 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 -1.4740 0.9245 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9009 -0.7510 -0.2959 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3097 -0.3144 0.4056 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6724 0.0197 -0.4205 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1389 0.1056 0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2748 -1.1094 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3775 -1.3446 -1.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7369 0.3558 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2488 2.8956 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5427 -0.5041 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0000 -0.5174 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5907 -0.6042 0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9323 -0.8112 -0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3321 -2.1914 0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5668 -2.4224 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9128 -0.9098 -2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3075 -1.1966 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3024 2.7009 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0268 3.9178 -0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0744 2.8276 1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5654 0.8302 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6209 0.2606 0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9846 -1.3994 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4051 -0.7804 -1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 8 2 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 4 13 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 M END > 577 > 219.261 > C7H13N3O3S > 9595287 > 6 > 1 46 58 26 24 66 82 27 40 73 90 75 101 94 56 52 98 93 22 83 28 12 107 72 99 79 80 81 51 60 23 84 78 77 70 39 54 71 21 37 65 85 44 42 47 95 3 106 30 25 50 89 113 36 10 11 100 43 63 68 86 61 14 96 111 64 62 55 33 76 45 105 13 48 69 87 112 29 104 102 8 110 9 18 97 88 6 74 49 4 20 41 38 57 67 59 15 16 92 19 35 103 53 34 17 31 108 5 109 2 32 7 91 > 15 1 -0.37 10 0.3 11 0.59 12 0.23 13 0.78 14 0.3 2 -0.57 24 0.37 3 -0.09 4 -0.57 5 -0.66 6 -0.51 7 -0.73 8 0.63 9 0.3 > 6 > 5 1 12 hydrophobe 1 2 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor > 14 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0092699700000001 > 275537 > 25388 > 10130415 120 18259701220508419057 10219947 1 18343864445904595364 10465860 71 18114196219337772838 116883 192 18340210682845531821 12251169 10 15841547479109566622 12346645 6 18129941299215604448 12725867 57 18341617044227592268 14115302 16 17167587093741596890 14251717 144 17632296756994830078 14252887 29 18342178868804383282 15501101 241 17989204854468569368 15848700 24 18408877434599578477 17041 50 18186800305230786381 18186145 218 17676762171748500351 20233049 118 17603301544342727302 20279233 1 18412548720999453795 20339313 130 18338245945850439441 20645476 183 16008754627646112571 20645477 70 18131349704495806678 20671657 53 18334016085953227557 20711985 344 18191868916221936824 20871998 22 18411418393155135948 20871999 31 18114744824047898885 21119208 17 15791735187124107358 21524375 3 17037831802387052565 23402539 116 18336539409161701094 23402655 69 13406791116711555207 23557571 272 18337675205285253420 276578 36 10807935955424528052 42 15 1784650033134787437 [...truncated...] > 259.41 7.6 2.02 1.08 6.01 1.77 0.06 -4.41 0.25 -0.35 0.26 -0.7 -0.09 0.56 > 485279 > 1644 > 2 5 10 $$$$ 969491 Mrv0541 06191410013D 27 31 0 0 1 0 999 V2000 1.3837 -2.7658 0.6764 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3839 2.7658 0.6760 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 0.0002 2.8220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4788 0.0000 0.7734 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4813 -1.7139 -2.4467 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4814 1.7136 -2.4470 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0683 0.0001 -0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5670 -0.7912 0.6510 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5669 0.7913 0.6509 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7903 -1.1246 -0.2542 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7903 1.1246 -0.2544 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0191 -0.7518 0.5910 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0191 0.7520 0.5909 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8057 -0.0002 -1.3089 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9132 -1.1273 0.2703 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9132 1.1274 0.2702 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6913 0.0001 1.0410 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2178 -0.6706 -1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2178 0.6704 -1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 -1.1597 1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7711 1.1600 1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8188 -2.1426 -0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 2.1424 -0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1943 -1.3029 1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1942 1.3031 1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9866 -0.0002 -2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7194 -0.0002 -1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 18 19 2 0 0 0 0 M END > 578 > 380.909 > C12H8Cl6O > 969491 > 6 > 1 > 16 1 -0.29 10 0.09 11 0.09 12 -0.05 13 -0.05 15 0.43 16 0.43 17 0.58 2 -0.29 24 0.1 25 0.1 3 -0.29 4 -0.29 5 -0.14 6 -0.14 7 -0.3 > 6 > 3 1 7 acceptor 7 8 9 15 16 17 18 19 rings 8 7 8 9 10 11 12 13 14 rings > 19 > 8 > 0 > 0 > 0 > 0 > 1 > 1 > 000ECB1300000001 > 1136785 > 15228 > 10863032 1 17897450712062119216 10948715 1 17983576591621485744 11578080 2 17902509282021216220 12326174 3 18060416885193948882 12423570 1 15376305257381720758 13132413 78 17967806111919118308 13140716 1 18266457796659432707 144361 1 18194430898489024973 14817 1 12144810101780703128 16945 1 18194654090764803570 20511035 2 18120374525703719024 20559304 39 18334577919362513729 21524375 3 17840297045178009848 22344851 12 11544173498575532920 23419403 2 15873565184754027368 23559900 14 17833820578831906634 2748010 2 17983854489016818349 430814 3 17680157557537906436 5845 1 8925637147269554304 7364860 26 18409166601714997154 9999458 23 18341038714048719848 > 396.36 4.37 2.26 2.21 3.65 0 -0.5 0 0.69 -1.28 -0.21 -1.67 0 0 > 846637 > 2258 > 2 5 10 $$$$ 97032 Mrv0541 06191410013D 24 25 0 0 0 0 999 V2000 3.6509 2.6252 -0.7069 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6508 2.6252 0.7069 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6484 -2.6263 0.7057 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6485 -2.6263 -0.7056 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8788 -0.0006 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8788 -0.0006 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7234 0.0007 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 0.0007 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 -1.1662 0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4204 -1.1662 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4213 1.1672 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4213 1.1673 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8162 1.1668 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8162 1.1668 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8153 -1.1667 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8153 -1.1667 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5132 -0.0001 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5132 -0.0001 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9056 -2.0821 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9055 -2.0821 -0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9069 2.0833 -0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 2.0834 0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1867 0.8907 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1867 0.8907 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 23 1 0 0 0 0 6 18 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 M END > 579 > 323.987 > C12H6Cl4O2 > 97032 > 6 > 1 2 > 22 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 0.18 14 0.18 15 0.18 16 0.18 17 0.08 18 0.08 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 23 0.45 24 0.45 3 -0.18 4 -0.18 5 -0.53 6 -0.53 9 -0.15 > 1 > 4 1 5 donor 1 6 donor 6 7 9 11 13 15 17 rings 6 8 10 12 14 16 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00017B0800000001 > 501066 > 20297 > 10062212 137 18341043026111553787 10616163 171 18341895224816927839 12107183 9 17978509728396870259 12173636 292 18272082808068956805 12236239 1 18410856559639789576 12251169 10 18410573967971582030 13140716 1 18338798909767287154 13167823 11 18410575084663397222 13583140 156 17749396914807103289 13760787 19 18340209686286141711 14178342 30 18339342103298791682 14289901 80 18410856589704561011 14576447 43 18338228379524175046 15196674 1 18410855464423129088 15442244 35 18337953368404120802 15536298 74 18412544314763395458 15669948 3 18131067181852751591 17492 89 18410856564014911027 17834072 33 18336827592845705518 1813 80 17314235462746341982 18186145 218 17240197737785830218 19050596 39 18410574019521752050 19422 9 18410572885640102695 200 152 18339637940461374055 20281475 54 18410848867358968486 20510252 161 18060143081572083297 20645477 70 18334290955233475982 21267235 1 18410583880756341479 21501502 16 18410855464423129095 21709351 56 18335415790346775076 221490 [...truncated...] > 366.17 9.48 2.92 0.78 0 0 0 0 0 0 0 0 0 -2.01 > 762833 > 2131 > 2 5 10 $$$$ 97701 Mrv0541 06191410013D 30 30 0 0 1 0 999 V2000 -1.4580 -0.3745 0.1017 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7924 0.1886 -2.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7733 2.3832 1.3889 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4001 2.4013 -0.4106 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8112 -0.0723 -0.2264 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6938 -0.3350 0.9956 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8975 1.3830 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5947 -1.7754 1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8152 -0.5476 -0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5505 -0.1989 -0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6247 0.4159 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2333 -1.8553 -0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9029 0.0585 0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5115 -2.2126 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3463 -1.2558 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1907 1.7968 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1387 -0.7289 -1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3898 0.3216 1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7391 -0.1054 0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3259 2.0356 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5405 1.5565 -1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9396 1.7227 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5791 -2.0191 1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8793 -2.4751 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2667 -1.9335 2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5885 -2.6054 -1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5838 0.7823 1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8571 -3.2356 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3427 -1.5337 0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4808 3.3128 1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 3 16 1 0 0 0 0 3 30 1 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 15 2 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > 580 > 222.2372 > C12H14O4 > 97701 > 6 > 4 74 53 17 87 70 105 27 64 121 1 24 120 115 116 104 21 88 75 65 96 58 10 119 2 108 56 101 5 46 110 39 85 54 114 30 41 28 47 7 11 111 20 43 61 72 97 81 113 33 40 117 80 9 107 35 16 92 22 106 98 14 102 26 76 71 112 34 90 66 118 83 100 29 99 84 18 55 86 15 73 6 62 93 103 13 48 12 25 44 49 8 91 3 50 109 52 77 67 89 45 94 36 19 82 63 57 60 59 68 95 42 79 78 23 51 31 69 37 38 32 > 18 1 -0.43 10 0.63 11 0.09 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.63 2 -0.57 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.5 4 -0.57 5 0.28 9 0.09 > 5 > 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 hydrophobe 3 3 4 16 anion 6 9 11 12 13 14 15 rings > 16 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00017DA500000004 > 470427 > 30508 > 10366900 7 18336273439407474923 10764073 3 9433258112287624918 10980938 120 18343577464948603350 11086676 242 17988081089128707616 11471102 22 18412263947476966067 11578080 2 13769024213165207310 12202030 40 17749100080541993107 12251169 10 18272374191524955307 124424 183 18263916649141248405 12500047 106 17822847555701535855 12633257 1 18340503209189657979 12696612 119 18342459261364692391 15422964 175 18338237038099102786 15501101 241 18261117395442254375 15653759 3 18260831488380963137 16945 1 17989486303369397740 17357990 137 16630257990488304409 17804303 29 18187376398026953755 17841504 4 18411983550732082571 17844478 74 18335416807953200662 19049666 15 18262795143080914417 20559304 39 18272379680113143737 21061003 4 18340485569241981934 21256008 23 18343585122965073250 21524375 3 17483951945313352916 23559900 14 18186521033767275935 2748010 2 17840569424046503076 31174 14 18339371880385799147 3286 77 18335421287578054315 3797600 57 17056702596269467715 568465 68 [...truncated...] > 305.8 5.96 2.41 1.27 3.69 0.65 0.11 -2.43 -2.11 -0.91 -0.49 0.58 0.05 1.34 > 635576 > 1747 > 2 5 10 $$$$ 9777 Mrv0541 06191410013D 14 13 0 0 0 0 999 V2000 -0.3199 0.7868 1.5989 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0853 1.8198 -0.1561 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6859 0.4768 -1.7457 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5836 1.6504 -0.1520 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9741 -1.6476 0.4849 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6905 -0.6354 -1.3049 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6497 -0.2559 0.6164 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3845 -0.4092 1.1533 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5528 -1.7970 -0.4487 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5037 0.6636 0.2550 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8630 0.5213 -0.3948 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4607 -0.4794 0.0179 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6142 -0.6942 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8836 -1.1941 1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 12 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 M END > 581 > 214.0384 > C4HF7O2 > 9777 > 6 > 1 2 4 6 3 5 > 14 1 -0.34 10 0.68 11 0.74 12 1.02 13 0.66 14 0.5 2 -0.34 3 -0.34 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 -0.65 9 -0.57 > 3 > 3 1 8 acceptor 1 9 acceptor 3 8 9 13 anion > 13 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000263100000001 > 57307 > 1528 > 12423570 1 12138922573280022440 13024252 1 13913455858852544578 137420 1 11368444748129285929 16945 1 18410566288681001982 18185500 45 18341056318829587055 21922407 69 18060146474047406250 241688 4 17905897976393810922 2748010 2 18050568439184596278 29004967 10 18116441520966204713 369184 2 17417517017358115947 5084963 1 18054528918827844755 > 204.88 2.66 1.57 1.18 0.17 0.05 0.11 -0.6 -0.38 -0.18 0.06 -0.06 0.08 -0.09 > 426257 > 1156 > 2 5 10 $$$$ 980 Mrv0541 06191410013D 15 15 0 0 0 0 999 V2000 3.4465 -0.0002 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7330 1.0973 0.0007 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.7318 -1.0979 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1244 0.0000 0.0002 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7044 0.0007 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0066 1.2084 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0074 -1.2076 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0854 -0.0003 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3882 1.2079 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 -1.2082 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5164 2.1685 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5175 -2.1675 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9204 2.1554 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9254 -2.1524 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7616 0.9200 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 4 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 M CHG 2 2 -1 4 1 M END > 582 > 139.1088 > C6H5NO3 > 980 > 4 > 1 > 15 1 -0.53 10 -0.15 11 0.15 12 0.15 13 0.15 14 0.15 15 0.45 2 -0.52 3 -0.52 4 0.91 5 0.13 6 -0.15 7 -0.15 8 0.08 9 -0.15 > 1 > 5 1 1 donor 1 2 acceptor 1 2 anion 1 3 acceptor 6 5 6 7 8 9 10 rings > 10 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 000003D400000001 > 274329 > 25453 > 10857977 72 18411127065317538274 12032990 46 18411990160808421158 12897270 3 18411135822729474381 14325111 11 18410856581341576804 16945 1 18410573985278045188 193761 8 17545882625116235042 21040471 1 18338517572451121156 23235685 24 18410288108144563392 23402655 69 18268695127287999701 23552423 10 18261396624071902311 2748010 2 18122345950015417620 29004967 10 18408889520537199122 5084963 1 18271247230428517593 528886 8 18411131407524199641 > 183.21 4.08 1.43 0.58 0.38 0 0 0 0 0.14 0 -0.04 0 0 > 384783 > 1043 > 2 5 10 $$$$ 99016 Mrv0541 06191410013D 28 28 0 0 1 0 999 V2000 0.7943 -0.8937 -2.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 -1.1312 0.1132 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1905 -0.2500 0.4099 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3539 -0.3676 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3551 0.9026 -0.5865 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9254 -2.3245 1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 -0.2949 -0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7124 0.2385 1.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5861 1.7381 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3538 0.4101 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9142 0.9435 1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7349 1.0291 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1058 -1.5517 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1405 0.1553 1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0912 -0.8769 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4417 0.5037 -1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4783 1.5588 -0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8270 -2.9361 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0604 -2.9668 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8745 -2.0114 2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0888 0.1844 2.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6881 2.5526 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4951 1.1296 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5140 2.1788 0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 0.4852 -1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2112 1.4258 2.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6706 1.5781 0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4834 -0.7263 -2.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 M END > 583 > 164.2441 > C11H16O > 99016 > 6 > 1 6 18 10 12 7 5 9 13 16 11 2 8 15 14 17 3 4 > 13 1 -0.53 10 -0.15 11 -0.15 12 -0.15 2 0.14 21 0.15 25 0.15 26 0.15 27 0.15 28 0.45 4 -0.14 7 0.08 8 -0.15 > 3 > 4 1 1 donor 1 6 hydrophobe 1 9 hydrophobe 6 4 7 8 10 11 12 rings > 12 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 000182C800000001 > 242237 > 20297 > 12138202 97 18271807964115692551 12423570 1 12864718230627411490 124424 183 18273494572561963282 12491281 212 17677060160521270132 12716758 59 18335427893126888354 12897270 3 16845282856787961529 13132413 78 17330262879934002786 13380537 58 18261396697133929579 13764800 53 18260841371375316889 13839132 238 18408885148281642717 13898156 1 17096653286476026467 14817 1 8613679357445886143 15775835 57 17530970176394757229 16945 1 18118401975878597330 17357990 137 17386017147473115213 21930827 45 18337396031941475883 21947302 44 18202000993112621577 22802520 49 18059028172001293001 230 275 18190453866527231085 23211744 41 18271803570522410723 23402539 116 18265319793698650303 25 1 17917439678846963233 2748010 2 16485004919868531828 276578 36 18114744824343037969 305870 269 18042396950561085459 430814 3 16010186178799938631 5084963 1 17771633630897777874 63268167 104 16056606494773140304 77492 1 16877940598179089643 81228 2 18118414079571581195 > 241.09 4.37 1.77 1.51 2.2 0.8 -0.39 -3.02 0.21 1.39 0.32 -0.95 0.07 0.39 > 486145 > 1423 > 2 5 10 $$$$ 991 Mrv0541 06191410013D 32 32 0 0 0 0 999 V2000 1.9557 0.1399 -2.3937 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1225 0.0334 -0.4535 P 0 0 1 0 0 0 0 0 0 0 0 0 0.9620 -0.7736 0.3407 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4586 -0.7111 0.1056 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1838 1.4362 0.3685 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9431 1.2555 -0.2871 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.3098 -0.8666 0.1387 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5273 0.0991 -0.0337 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3868 -0.5591 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6301 -2.1030 -0.1022 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1008 2.4431 -0.0243 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8648 0.7162 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2681 -1.6186 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1280 -0.1238 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2393 0.9346 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6425 -1.4004 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9444 -2.5351 0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9519 3.6332 0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8029 -2.6467 0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6323 -2.3165 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1190 2.0454 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8932 2.7528 -1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 1.5640 -0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8934 -2.6143 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5818 1.9426 -0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3051 -2.2484 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1087 -3.6068 0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7788 -1.9867 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9593 -2.3142 1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6467 4.4314 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 4.0248 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1424 3.3414 1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 18 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 16 2 0 0 0 0 13 24 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 M CHG 2 6 -1 8 1 M END > 584 > 291.261 > C10H14NO5PS > 991 > 8 > 1 11 4 16 5 14 10 18 13 3 2 17 6 12 21 8 15 9 7 20 19 > 20 1 -0.68 10 0.28 11 0.28 12 -0.15 13 -0.15 14 0.13 15 -0.15 16 -0.15 2 1.49 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.35 4 -0.55 5 -0.55 6 -0.52 7 -0.52 8 0.91 9 0.08 > 7 > 4 1 6 acceptor 1 6 anion 1 7 acceptor 6 9 12 13 14 15 16 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000003DF00000001 > 340636 > 20379 > 11405975 8 18411704292027263651 12403259 226 18335134237575589916 12403259 415 18040992926116221493 12403260 363 18343299237009444393 12507560 14 18271804575834849886 12516196 113 18340767036499416882 12549972 3 17968672608559227450 12616971 3 18060419119156931911 13134695 92 18411976928309321788 13533116 47 18408605881102985323 13675066 3 18040437724125325427 13955234 65 18340768251510529392 14115302 16 18114192912234345998 14178342 30 17826796146485535906 14866123 147 16899054159580968322 15196674 1 18408885153119961361 15295992 7 18262249858269972907 15536298 74 18409167744308173017 17804303 29 18261676969725564662 18186145 218 18342753918018261293 20369508 70 18411984646186327846 20645477 56 18261110837380504169 20645477 70 18059866094250459068 20832881 197 18189335676023414170 21452121 103 18338508733461505208 23402539 116 18270673169790541943 23557571 272 18051147078684990599 23559900 14 18412539912306132666 3004659 81 17896608285089170282 3286 77 18336548231119 [...truncated...] > 343.8 9.9 3.01 1.12 7.38 1.95 0.88 -2.14 -0.81 -5.1 -1.14 -1 0.17 0.44 > 666224 > 2108 > 2 5 10 $$$$ 992 Mrv0541 06191410013D 13 13 0 0 0 0 999 V2000 -2.6855 -1.6350 -0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6913 -1.6258 -0.0009 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0059 3.1145 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7190 1.5409 -0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7244 1.5318 0.0009 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 -2.7850 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.4184 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2067 -0.7232 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2093 -0.7189 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2068 0.6760 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 0.6717 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 1.3713 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 -3.0922 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 M END > 585 > 266.337 > C6HCl5O > 992 > 4 > 1 > 13 1 -0.18 10 0.18 11 0.18 12 0.18 13 0.45 2 -0.18 3 -0.18 4 -0.18 5 -0.18 6 -0.53 7 0.08 8 0.18 9 0.18 > 0 > 2 1 6 donor 6 7 8 9 10 11 12 rings > 12 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 000003E000000001 > 292223 > 10148 > 10967382 1 18266459810814607589 11206711 2 18265616674511957885 12423570 1 17414137024219926309 13140716 1 18410573942201785130 16945 1 18122344571077694951 193761 8 18410573989446424932 20588541 1 18121502624428277198 21040471 1 18410574032554528832 21501502 16 18410855464423155079 2334 1 18410574019511196004 23526114 1 18410856563940038229 23552423 10 18334014990741659798 23559900 14 18198911319265063246 241688 4 18410573955086693402 2748010 2 18411138038911474108 528886 8 18339074874300976339 53812653 166 18270961361626871465 66348 1 18410856542459978848 > 250.43 3.73 3.32 0.63 0 0.66 0 -0.32 0 0 0 0 0.03 0 > 483073 > 1572 > 2 5 10 $$$$ 9958 Mrv0541 06191410013D 17 17 0 0 0 0 999 V2000 -1.6605 1.8140 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4977 -0.8362 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5535 0.0722 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6118 1.1013 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1331 -1.2578 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7502 0.8004 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1706 -0.5295 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2289 -1.5587 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0095 0.3943 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9338 2.1399 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8569 -2.0684 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5427 -2.5991 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2074 1.3260 -0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3702 0.5014 1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5895 -0.3922 -0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5521 1.4243 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5994 -1.8034 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 2 7 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 M END > 586 > 124.1372 > C7H8O2 > 9958 > 4 > 1 > 14 1 -0.53 10 0.15 11 0.15 12 0.15 16 0.45 17 0.45 2 -0.53 3 -0.14 4 -0.15 5 -0.15 6 0.08 7 0.08 8 -0.15 9 0.14 > 0 > 3 1 1 donor 1 2 donor 6 3 4 5 6 7 8 rings > 9 > 0 > 0 > 0 > 0 > 0 > 1 > 18 > 000026E600000001 > 200218 > 15227 > 12423570 1 17751649749291194788 14325111 11 18410855439244246944 15310529 11 14548752702392338018 16714656 1 18339364179245790510 16945 1 18338797917798776390 18185500 45 18122624121956731214 21040471 1 18266741268632580548 23402655 69 18268129999944239589 23552423 10 18189058607672638182 2748010 2 18267024964070453678 29004967 10 18262524804674990043 5084963 1 18202005455773344962 > 173.48 3.13 1.68 0.6 1.01 0.09 0 0.25 0 -0.53 0 0.05 -0.01 0 > 36167 > 997 > 2 5 10 $$$$ 996 Mrv0541 06191410013D 13 13 0 0 0 0 999 V2000 -2.3622 0.0001 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0011 0.0000 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3037 1.2080 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3038 -1.2079 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0912 1.2080 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0911 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7886 0.0000 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8351 2.1559 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8415 -2.1521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6345 2.1484 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6341 -2.1486 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8747 -0.0001 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6772 0.9203 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 M END > 587 > 94.1112 > C6H6O > 996 > 4 > 1 > 13 1 -0.53 10 0.15 11 0.15 12 0.15 13 0.45 2 0.08 3 -0.15 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 0.15 9 0.15 > 0 > 2 1 1 donor 6 2 3 4 5 6 7 rings > 7 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 000003E400000001 > 152203 > 10148 > 18185500 45 18413102853331911583 20096714 4 18339080509377196298 21040471 1 18194683889284956164 23552423 10 17756721727895518302 29004967 10 18334019375760714497 > 138.19 2.19 1.47 0.6 0.7 0 0 0 0 -0.29 0 -0.03 0 0 > 285523 > 795 > 2 5 10 $$$$ 119106 Mrv0541 06191410013D 23 24 0 0 0 0 999 V2000 -0.6302 -0.0485 2.5874 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4869 2.8237 -0.1395 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -2.3722 -0.1272 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7680 -0.4814 -0.3063 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6432 -0.0466 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7997 0.1042 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 -0.1256 1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2913 -0.1134 -1.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4077 1.3596 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5831 -1.0499 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7675 -0.2712 0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6775 -0.2592 -1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4156 -0.3381 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9743 -0.9488 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7989 1.4608 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5821 0.3067 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 -0.0536 -2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1136 -2.0321 -0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3468 -0.3333 1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1768 -0.3108 -2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2889 2.4311 -0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6650 0.4007 -0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1164 -0.5191 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 3 14 1 0 0 0 0 4 13 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 17 1 0 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 M END > 588 > 273.542 > C12H7Cl3O > 119106 > 6 > 1 2 > 21 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 0.08 14 0.18 15 -0.15 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 23 0.45 3 -0.18 4 -0.53 7 0.18 8 -0.15 9 0.18 > 1 > 3 1 4 donor 6 5 7 8 11 12 13 rings 6 6 9 10 14 15 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0001D14200000001 > 451437 > 15223 > 11471102 20 18408603694953952396 12236239 1 17775570857271594182 13134695 92 18410852174684402732 13296909 8 16701173058822053594 13538477 17 17346314968126345391 13581323 91 16343706516873211918 14115302 16 17560517425677402663 14817 1 8235460684864275744 15219456 202 17895196661500973980 15375462 175 15719387347881007577 15375462 189 17561081453340788299 15375462 478 17632297852179302437 16945 1 18337670939855324452 1813 80 18058183734755933022 18186145 218 17458621181594211285 19049666 15 17749380430179139508 19765921 60 17054141889106344096 200 152 18343580728823256271 20201158 50 18040436602917230674 20279233 1 17676489466710068250 20361792 2 18341892957289784838 20559304 39 17060625486211105074 20600515 1 15339112451185113275 20645476 183 17845372326864755471 20645477 70 18408319973667498718 20671657 53 18412827953992270774 21296965 67 18339638941320466892 23175994 123 18186807958762339556 232386 152 16486969648072989045 23419403 2 13783020892949148712 23493267 [...truncated...] > 329.01 6.8 1.95 1.47 1.34 0.94 -0.9 -3.18 1.17 -2.28 0.17 1.14 -0.13 -0.02 > 689338 > 1895 > 2 5 10 $$$$ 13450 Mrv0541 06191410013D 35 35 0 0 0 0 999 V2000 -3.9991 0.3115 0.2706 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7397 1.9326 0.0712 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4007 -0.3878 0.0208 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4588 1.1224 0.1613 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -2.6979 -0.0245 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8381 -1.2465 0.1124 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1829 1.7917 -0.0056 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8162 3.1858 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 0.9848 1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5391 1.0616 -1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1298 0.8595 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 -1.3800 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 -2.9921 -0.1051 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2431 0.0325 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6114 -4.4929 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1677 1.9147 -0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5543 3.7329 0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9089 3.1296 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4672 3.7849 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4264 -0.0817 1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2347 1.3787 2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7490 1.0457 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3018 -0.0045 -1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0361 1.5154 -2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6186 1.1243 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3294 2.8581 0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6874 -3.4441 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8272 -2.5510 -1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9247 -2.5770 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2101 -4.9679 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1143 -4.9443 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6795 -4.7236 -0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7395 1.8699 -1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6738 2.7028 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2290 2.1627 -0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 2 26 1 0 0 0 0 3 11 1 0 0 0 0 3 12 2 0 0 0 0 4 11 2 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 27 1 0 0 0 0 6 12 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 M END > 589 > 241.356 > C10H19N5S > 13450 > 6 > 1 71 28 18 98 92 93 24 42 72 86 39 44 82 73 96 3 38 6 70 74 10 37 66 105 60 83 51 65 100 54 9 76 25 5 90 50 55 26 48 101 102 27 56 62 106 53 84 16 68 89 57 41 64 69 43 45 11 85 81 97 77 95 75 78 33 19 36 58 2 35 40 61 103 80 22 87 49 88 13 23 67 59 34 47 46 7 52 31 20 104 21 30 4 79 15 32 94 12 17 14 63 99 8 29 91 > 14 1 -0.33 11 0.72 12 0.72 13 0.37 14 0.72 16 0.23 2 -0.87 26 0.4 27 0.4 3 -0.62 4 -0.62 5 -0.87 6 -0.62 7 0.37 > 5 > 7 1 16 hydrophobe 1 2 donor 1 5 donor 4 2 3 4 11 cation 4 3 5 6 12 cation 4 7 8 9 10 hydrophobe 6 3 4 6 11 12 14 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0000348A00000001 > 465088 > 35562 > 1 1 18410575084726395655 10411042 1 17762339115748615619 10989021 7 17979916008232931355 11680986 33 18194116318289499049 12173636 292 18193836170384330237 12500047 106 18124311868358968976 12532896 13 18197500838027754765 12592029 89 18410862079147649035 13380535 76 18335414699461868347 14508225 48 17401760826780210807 15042514 8 17472984372645187554 15279307 12 17900532682104938872 16945 1 18411422795533576609 17134986 127 18409449214895263397 18186145 218 18200887256790934353 19591789 44 18267315402734062395 20510252 161 17983306112045746849 20645476 183 17970921191453125652 20645477 56 18051983806965838393 20671657 1 18340488842486856069 20671657 53 17909265776531089559 21029758 11 17761491396372469055 21524375 3 18261666086447007849 21665056 4 18194404622106234062 23402539 116 17695061502478086559 23419403 2 17755844338769208110 23526113 38 17701552911384833424 23557571 272 17479755148338305188 2748010 2 18265911309131189607 3071541 12 18339082558446004553 307154 [...truncated...] > 308.22 5.75 4.71 0.84 6.48 5.1 -0.04 -3.74 -0.27 -5.19 -0.33 -0.41 -0.27 0.36 > 598606 > 189 > 2 5 10 $$$$ 20392 Mrv0541 06191410013D 21 21 0 0 0 0 999 V2000 2.0180 0.6304 0.9170 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8370 -2.7719 0.6234 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9694 0.5926 -1.3841 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8756 -2.0947 -0.7088 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0637 0.6495 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8057 -0.5279 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7077 1.8858 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1916 -0.4687 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0935 1.9449 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8354 0.7677 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 0.6209 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1626 -1.8343 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4493 0.6056 0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1406 2.8103 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8001 -1.3671 0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5950 2.9075 0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9147 0.8141 0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8345 1.4901 0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8032 -0.3094 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8048 0.6174 1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3974 -3.6481 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 21 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 M END > 590 > 180.1574 > C9H8O4 > 20392 > 6 > 1 4 3 2 5 > 18 1 -0.43 10 -0.15 11 0.63 12 0.63 13 0.28 14 0.15 15 0.15 16 0.15 17 0.15 2 -0.65 21 0.5 3 -0.57 4 -0.57 5 0.09 6 0.09 7 -0.15 8 -0.15 9 -0.15 > 3 > 5 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 2 4 12 anion 6 5 6 7 8 9 10 rings > 13 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00004FA800000001 > 436633 > 25431 > 12423570 1 8189222634507813213 13380535 76 18412256216493661103 13538477 17 17969786469683365836 15076042 46 18335980981982857200 161256 15 17977953388735934989 16945 1 18338526325684245205 193761 8 17905888072404928417 20511035 2 17834959663976624301 20645464 45 18060135466167838176 20645476 183 17749966568660862350 20871998 184 18126565854078483534 21040471 1 18410018731842786381 22344851 341 18195526982954607267 2334 1 18338243665401912975 23402539 116 18127954490167274831 23419403 2 15960826649471599217 23552423 10 17974861575071139397 23559900 14 18271822198781946276 257057 1 17261853963714704630 2748010 2 18265064535180864519 305870 269 18264763255666879337 43471831 8 18335412426860218683 4663303 62 17843683257713421030 5084963 1 18201174173279887789 5706482 22 18268409322192482914 7364860 26 17912078344111820927 81228 2 18195810901699150403 > 244.06 3.87 2.44 0.89 1.66 1.56 0.09 -1.77 -0.83 -0.67 -0.11 0.53 -0.04 0.26 > 514843 > 1373 > 2 5 10 $$$$ 21510 Mrv0541 06191410013D 21 23 0 0 0 0 999 V2000 4.3050 1.9869 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3048 1.9869 0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9294 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7128 0.2167 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 0.2167 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0961 -1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0961 -1.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7187 1.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7186 1.2007 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 -1.5545 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4208 -1.5545 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0600 0.7948 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0600 0.7950 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4023 -0.5592 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4023 -0.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4536 2.2545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4535 2.2545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6785 -2.6070 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6786 -2.6070 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4477 -0.8610 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4478 -0.8610 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 M END > 591 > 237.081 > C12H6Cl2O > 21510 > 4 > 1 > 19 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 0.18 14 -0.15 15 -0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 3 -0.28 6 0.14 7 0.14 8 -0.15 9 -0.15 > 0 > 4 1 3 acceptor 5 3 4 5 6 7 rings 6 4 6 8 10 12 14 rings 6 5 7 9 11 13 15 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000540600000001 > 288996 > 20499 > 10608611 8 18410854364911774148 10967382 1 18338797788780829029 11132069 177 18410288103543725601 11471102 20 18339638919544950117 11543360 7 15769484417504658125 12346645 44 18409729590354675096 12390115 104 18270138896869922009 13140716 1 18335701598396990914 13380535 76 18410572889935193415 14144814 61 18409448093929553738 14325111 11 18410855468723397120 14415576 193 18411140233987974092 14897335 6 18411415111557294805 15196674 1 18410575084663117892 15219456 202 18410858758684222083 15442244 35 18194964045928298650 15536298 74 18341896294700932662 15775835 57 18410859858174835301 16945 1 18194966244656239395 18186145 218 18272661116524832360 200 152 17989197140812703439 20510252 161 18342462585901462347 20645477 56 18334295349222364213 20645477 70 18272369720068361775 21267235 1 18410864260516625507 21501502 16 18410849966865243567 2334 1 18410855494487932643 23402539 116 18272923916973255748 23402655 69 18272084981058846293 23463225 33 18335699416848905850 23559 [...truncated...] > 306.56 7.55 2.19 0.62 0 0.17 0 4.21 0 0 0 0 0.02 0 > 67429 > 1687 > 2 5 10 $$$$ 23017 Mrv0541 06191410013D 12 12 0 0 0 0 999 V2000 -2.6694 1.5164 0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5327 -1.7726 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8353 -1.3633 0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2040 1.5566 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0917 1.3695 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2244 0.5945 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 -0.7429 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1961 0.8543 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1546 -1.3730 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2769 -0.6395 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2172 2.3774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2007 -2.4582 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 10 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 M END > 592 > 198.434 > C5H2Cl3NO > 23017 > 4 > 1 > 12 1 -0.14 10 0.15 11 0.37 12 0.15 2 -0.14 3 -0.14 4 -0.57 5 -0.54 6 0.25 7 0.14 8 0.62 9 -0.15 > 0 > 3 1 4 acceptor 1 5 donor 6 5 6 7 8 9 10 rings > 10 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 000059E900000001 > 182835 > 15223 > 13380535 21 18338530697681481573 14128692 85 18411143528249144918 14325111 11 18410855468728905729 16945 1 18194401095674047431 193761 8 18410855490208776613 19973954 147 18410291436454015503 21040471 1 18410856555387299621 21501502 16 18410013255701403127 23235685 24 18124870162213874289 23402655 69 17617921553723200333 23552423 10 18261112997480126142 241688 4 18407759226810305976 2748010 2 18410854382091370655 5084963 1 18272933842542579890 68250623 7 18410298029223760963 > 200.55 3.99 2.14 0.61 0.29 0.06 0 0.37 0 -0.53 0 -0.03 0.03 0 > 390223 > 1237 > 2 5 10 $$$$ 36401 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 -0.2385 -2.5858 -0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9174 -2.5405 -0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 2.9213 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4346 0.2224 0.0014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 0.1221 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5466 0.1530 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 -1.0728 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5801 1.3426 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2444 0.1688 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2433 0.1668 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0197 -1.0471 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9747 1.3686 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6945 0.1737 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6390 0.1985 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6379 0.1963 1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3357 0.2122 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0207 2.2770 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7168 0.1579 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7149 0.1544 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1824 0.2107 -2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1805 0.2068 2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4216 0.2351 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 10 15 2 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 M END > 593 > 291.988 > C12H6Cl4 > 36401 > 6 > 1 > 20 1 -0.18 10 -0.15 11 0.18 12 0.18 13 0.18 14 -0.15 15 -0.15 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 7 0.18 8 -0.15 9 -0.15 > 1 > 2 6 5 7 8 11 12 13 rings 6 6 9 10 14 15 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00008E3100000001 > 490719 > 10149 > 10608611 8 18187358822894282101 10967382 1 18410855452081585126 11471102 20 18410011026961568660 11725454 13 16810060044842044901 12236239 1 17703790310531721705 12390115 104 17763197125723874728 12553582 1 18123755253424449374 13134695 92 18336259034002547356 13140716 1 18266456701817448384 13583140 156 16589965313136442984 13862211 1 18338793425927986790 14251717 144 18411696560822438343 14911166 2 18411423921220995436 15219456 202 18040716935601426015 15309172 13 18409171030079467299 15342168 16 18263934413332375605 15653759 3 17167863071260311025 16945 1 18410575093754192900 1813 80 17914629250065084606 18175812 5 17749111118797607677 18186145 218 18342459257043513725 19049666 15 17678168305017402365 19422 9 17917710193357232951 200 152 18272362062848216581 20279233 1 17749392555151319659 204376 136 18265334091497059376 20645477 70 18337100155955544935 21041028 32 18125167030480137008 21501502 16 18122342643070025702 21639500 275 18411692214384067637 2255824 54 18 [...truncated...] > 336.75 7.51 2.45 0.98 2.49 0.4 0 -1.23 0 -3.07 0 1.04 -0.07 0 > 694787 > 1864 > 2 5 10 $$$$ 39676 Mrv0541 06191410013D 27 28 0 0 1 0 999 V2000 3.9853 -2.5247 -0.6000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7335 2.8038 0.2195 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5389 -0.9643 0.6165 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1783 1.9714 -0.6568 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -2.2829 1.0887 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5051 -0.1258 0.1933 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7742 0.3785 0.1881 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3896 0.8793 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3880 1.1732 1.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1945 -1.2198 0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9182 -0.0393 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6310 0.3688 -1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5603 1.1959 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6731 -1.1896 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0601 -1.1052 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9472 1.2802 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2056 -0.7292 -1.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6971 0.1296 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 2.2188 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3415 0.7347 1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7327 1.1645 2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8110 1.3173 -1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 2.1001 0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 -2.1571 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8233 -0.6548 -2.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0926 -1.7134 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7788 0.1954 -0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 8 2 0 0 0 0 5 10 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 17 2 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 M END > 594 > 286.111 > C12H9Cl2NO3 > 39676 > 6 > 1 2 5 4 6 3 > 23 1 -0.18 10 0.78 11 0.12 12 -0.29 13 -0.15 14 -0.15 15 0.18 16 0.18 17 -0.3 18 -0.15 2 -0.18 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.43 4 -0.57 5 -0.57 6 -0.24 7 0.48 8 0.57 > 26 > 5 1 17 hydrophobe 1 4 acceptor 1 5 acceptor 5 3 6 7 8 10 rings 6 11 13 14 15 16 18 rings > 18 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00009AFC00000001 > 452089 > 25371 > 10062212 137 17917146092162749951 10366900 7 18270679887088107960 10608611 8 18408604781623071000 11132069 177 18042400399425533964 11471102 20 18411699881385825276 11543360 7 17274822505700654005 12403259 415 18040715849075076613 12916754 54 18343298145992805927 13140716 1 18334866025500087682 13296908 3 17676212380978918041 13380535 76 18337103570517471778 13583140 156 16081080528290969113 14250199 8 18411981338581345045 14289901 80 17988641921320431984 15219456 202 18336833086372562672 15375358 24 18261385715060861140 15442244 35 18198350554816752240 15848702 151 18058450915385195527 16945 1 18261391083643270395 18186145 218 18187368696643962491 19026448 5 17703792509301828161 19422 9 17988923353569035197 200 152 17988917868911602975 20279233 1 18260264178845903608 20281475 54 18202843240578600743 20528008 55 18334290997998155876 20645477 56 18113619027241272485 20645477 70 18411415111884647942 21069387 34 18131352968845024958 21486144 27 18334575758814732676 21501 [...truncated...] > 351.58 8.19 2.53 1.05 0.36 0.18 0.04 0.03 1.75 -3.03 -0.11 1.19 -0.16 0.13 > 739407 > 202 > 2 5 10 $$$$ 51439 Mrv0541 06191410013D 23 24 0 0 0 0 999 V2000 1.7236 -2.4119 -2.0343 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7218 2.4121 -2.0340 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9490 2.3299 1.8372 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9471 -2.3302 1.8371 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0225 -0.1360 1.5235 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0206 0.1359 1.5237 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0009 0.0001 -1.5351 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1665 -0.0382 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1821 0.0388 -0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0599 -1.1009 -0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0581 1.1009 -0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4586 1.0118 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4567 -1.0120 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6441 0.9995 0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6423 -0.9996 0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2455 -1.1135 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2436 1.1134 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 -0.0633 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5357 0.0632 0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 1.8477 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7666 -1.8460 0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9412 -1.9433 -0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9393 1.9433 -0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 M END > 595 > 376.878 > C12H4Cl6O > 51439 > 6 > 1 4 7 6 8 3 2 5 9 10 > 23 1 -0.18 10 0.18 11 0.18 12 -0.15 13 -0.15 14 0.18 15 0.18 16 -0.15 17 -0.15 18 0.18 19 0.18 2 -0.18 20 0.15 21 0.15 22 0.15 23 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.18 7 -0.17 8 0.08 9 0.08 > 2 > 3 1 7 acceptor 6 8 10 12 14 16 18 rings 6 9 11 13 15 17 19 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000C8EF00000001 > 535 > 15223 > 10366900 7 18411418414392400862 1100329 8 14879752311084679322 11582403 64 17110654308657054772 11640471 11 15770058332440670129 12236239 1 15719397213267723781 12363563 72 17677620937300556091 12553582 1 17458919226934824275 12633257 1 18410855485897966232 12670545 47 18412828001247389215 12788726 201 17168444678778636629 13083527 12 17543069438997266843 13294875 104 16893110242169653028 13583140 156 18116405143004664328 14022347 108 17387442123633761623 14178342 30 17459467753928915391 14576447 43 13190335760520714624 15238133 3 18059591152040870672 15342168 16 17489589012579915745 15653759 3 18334573529679285048 16752209 62 17095237000157540551 1813 80 14852166157677592026 18219364 16 18059278929429853572 19049666 15 18050567348204601788 19422 9 15647345095255063076 19784866 240 14996284699663515523 20157964 124 17632298930944224009 20361792 2 14923940171597841663 20600515 1 18040725757617707613 20645476 183 14764340531762518533 20715895 44 15765863511757189049 208 [...truncated...] > 396.36 8.72 2.37 2.1 0.02 0 0.18 0 -5.83 0 0.34 0 0 2.77 > 801102 > 2379 > 2 5 10 $$$$ 526436 Mrv0541 06191410013D 24 26 0 0 0 0 999 V2000 -2.5910 -2.7487 0.0014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6662 2.2170 0.0015 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8832 2.5964 -0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8232 -0.4478 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2206 -1.5390 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0119 0.5796 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4127 0.6320 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3458 -0.7711 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 -0.6905 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 -1.2533 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0533 1.5260 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3817 1.6523 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1847 -1.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6710 -0.2947 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3788 1.0709 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7371 1.2960 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9862 -2.7054 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1289 -0.0446 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8272 2.5887 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0736 2.6943 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7088 -0.6247 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5720 -2.9600 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -3.3306 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5687 -2.9593 -0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 18 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 10 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 16 18 2 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 M END > 596 > 319.998 > C13H6Cl4O > 526436 > 4 > 1 > 19 1 -0.18 10 -0.14 11 -0.15 12 -0.15 13 0.18 14 -0.15 15 0.18 16 0.18 17 0.14 18 0.18 19 0.15 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.18 5 -0.28 8 0.14 9 0.14 > 0 > 4 1 5 acceptor 5 5 6 7 8 9 rings 6 6 8 10 11 14 15 rings 6 7 9 12 13 16 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0008086400000001 > 363643 > 20499 > 10411042 1 16105013190730511223 10608611 8 18410571773333328256 10616163 171 18339645653985540206 10967382 1 18410856563971784070 11471102 20 18411134762167912406 11578080 2 17241870022468729278 12173636 292 18411134745009259527 12390115 104 18200331939274135569 12553582 1 17908414002727999383 13140716 1 18336265626418670114 14178342 30 18336815489997013706 14790565 3 18053108320289607353 14866123 147 16614773220469052266 15196674 1 18410573946776541189 15219456 202 18410575063193569181 15442244 35 18267021657093361186 15536298 74 18413389817661753492 16945 1 18338797934846653350 17492 89 18410573955346078403 17804303 29 18266465304083236006 18186145 218 18263642861908246637 19591789 44 18337391513926108603 200 152 18060135444481725685 20510252 161 18342742965440076841 20645477 70 18201442454454662598 21267235 1 18410864243431630414 21501502 16 18411133623811817718 21618674 54 18410572903088724428 221490 88 18409738356821295810 2334 1 18410856572545822946 23366157 5 1 [...truncated...] > 372.04 8.68 2.98 0.62 0.15 0.54 0 -2.61 0 -0.04 0 -0.02 -0.01 0 > 795987 > 2127 > 2 5 10 $$$$ 55130 Mrv0541 06191410013D 21 23 0 0 0 0 999 V2000 -1.8256 2.8946 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1675 -3.3609 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3336 -2.2401 -0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7009 1.3877 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1314 0.4638 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3477 -1.5241 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7865 0.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6094 0.7222 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8898 -0.9552 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2566 -0.5095 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9714 1.1913 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3942 1.8901 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0987 -1.6492 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 -0.6649 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2023 0.5213 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2620 -0.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 1.7654 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4004 0.5093 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9580 2.8829 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2304 -1.3728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3907 2.6727 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 18 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 13 16 2 0 0 0 0 14 18 2 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 M END > 597 > 340.417 > C12H3Cl5O > 55130 > 4 > 1 > 19 1 -0.18 10 0.14 11 0.18 12 -0.15 13 0.18 14 0.18 15 0.18 16 -0.15 17 -0.15 18 0.18 19 0.15 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.28 9 0.14 > 0 > 4 1 6 acceptor 5 6 7 8 9 10 rings 6 7 9 11 13 15 16 rings 6 8 10 12 14 17 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000D75A00000001 > 368749 > 20499 > 10411042 1 17834114521502695179 10608611 8 18411979199735390144 10616163 171 18339644554727178462 10967382 1 18410856529585580997 11132069 177 18411979182555391152 11471102 20 18411133593625733956 11578080 2 17130409397445178179 12173636 292 18338514127998347381 12251169 10 18409166601846950216 12500047 106 18410851083741116483 12553582 1 17834955652266660255 13140716 1 18267306615125122793 13380535 76 18341613694263520423 138480 1 17185594616462274467 14178342 30 18265879406488655186 14790565 3 18267874869696132937 15042514 8 18337113466317605947 15196674 1 18410855434390045511 15420108 30 15539834539101129352 15442244 35 18338516314189259818 15536298 74 18342175532047245734 16945 1 18410575080399773127 17492 89 18410011061063851122 17804303 29 18412266163896530892 19591789 44 17977667511127517551 200 152 17846493755446937277 20510252 161 18271244902772969441 20645477 56 18408040697687448797 20645477 70 18342174410475537750 21267235 1 18337962301778230603 21421861 10 [...truncated...] > 373.91 8.03 3.12 0.62 3.17 1.19 0 -1.22 0 -1.59 0 0 -0.01 0 > 794413 > 215 > 2 5 10 $$$$ 66461 Mrv0541 06191410013D 37 38 0 0 1 0 999 V2000 1.9326 0.1530 -2.8787 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 0.9505 1.8043 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2689 -1.1486 -2.3988 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8072 1.6030 -0.3688 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9661 1.3503 0.2319 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 3.0841 1.2070 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5572 -0.4659 -1.1703 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4452 -1.4274 -0.3290 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3894 0.8005 -1.5202 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7383 -2.7246 0.0953 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7374 -0.1017 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6311 -3.5640 1.0110 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8811 0.1843 -1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 -0.0760 0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -4.8305 1.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0425 0.5123 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8575 0.2518 1.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1353 2.6221 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0307 0.5460 0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9407 2.2807 1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3155 -1.7170 -0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8604 -0.9486 0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2976 0.5329 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8215 1.4695 -2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 -3.3091 -0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2061 -2.5413 0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 -3.8334 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9164 -2.9783 1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1110 -1.3319 -2.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1909 -0.2596 1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 -4.5927 2.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5822 -5.4171 2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6468 -5.4548 0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9584 0.7421 -0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8322 0.2821 2.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1764 2.9897 -0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7516 2.3755 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 19 1 0 0 0 0 3 7 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 18 1 0 0 0 0 5 20 2 0 0 0 0 6 18 2 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 19 2 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > 598 > 314.21 > C14H17Cl2N3O > 66461 > 8 > 9 30 38 24 29 63 71 28 60 4 59 64 44 53 70 12 3 65 31 55 2 49 7 22 23 62 6 14 50 11 69 20 10 57 8 61 15 1 67 72 5 45 56 13 27 16 32 25 18 47 48 46 42 68 17 21 41 37 43 58 66 34 19 39 54 35 26 52 33 51 40 36 > 22 1 -0.18 11 -0.14 13 0.18 14 -0.15 16 -0.15 17 -0.15 18 0.04 19 0.18 2 -0.18 20 0.37 29 0.4 3 -0.68 30 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 0.31 5 -0.71 6 -0.57 7 0.42 9 0.26 > 6 > 7 1 15 hydrophobe 1 3 acceptor 1 3 donor 3 4 6 18 cation 3 5 6 20 cation 5 4 5 6 18 20 rings 6 11 13 14 16 17 19 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0001039D00000009 > 484703 > 38297 > 12549972 3 18059866052029117410 13294875 104 17694505840661770308 14617773 55 17387705026828928094 14817 1 13381006362080324183 16945 1 18266480838905780941 20600515 1 18119240907772359439 20602899 9 17466454124190673942 21524375 3 18057878039736070125 23419403 2 16985229791718841742 23557571 272 18269846483075335836 25 1 16558181601710853984 394222 165 17556292861343108793 427121 178 18127148398036621953 539174 4 17044802250803364866 5845 1 17770214178439438957 5895379 119 16905026045539656771 59554788 281 18337381669375639759 621550 5 16764291808115414182 6442390 28 18052293667934582153 6992083 37 17749371656025002158 81228 2 18341056319151236663 9841814 1 17183923891000425411 9981440 41 17488438876652351610 > 394.52 4.94 4.28 2.3 4.98 0.84 1.34 1.88 -2.63 -6.54 -2.87 1.29 0.26 0.22 > 809675 > 2302 > 2 5 10 $$$$ 66495 Mrv0541 06191410013D 41 43 0 0 0 0 999 V2000 -0.3410 -2.6786 2.7792 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5607 3.0498 -0.4525 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9648 2.4787 -0.1848 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0066 -0.1395 0.4413 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0130 -1.5339 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 0.7035 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3650 0.5777 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6291 -2.5716 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5989 -1.6520 -1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6911 1.5200 1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3927 0.2147 1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8386 0.6754 -1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4671 1.5375 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -3.8213 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 -2.4196 1.7521 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5931 -2.9016 -2.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0237 -3.9863 -1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8204 2.3084 1.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6185 0.8621 0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9679 1.4640 -1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6929 2.1849 -0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4588 2.2805 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7687 1.8472 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 -0.3300 1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0688 -0.8292 -1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2041 1.5550 2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2843 -0.5527 1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4814 0.0660 -1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6565 1.8133 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1094 -4.6762 0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7598 -1.4471 1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0967 -3.1551 1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0644 -3.0295 -3.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0287 -4.9591 -1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1925 2.9404 1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4489 0.5893 1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4592 1.4405 -2.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8050 2.9492 -1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8097 -2.5972 3.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7593 3.5494 0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5940 2.1210 0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 39 1 0 0 0 0 2 22 1 0 0 0 0 2 40 1 0 0 0 0 3 23 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 25 1 0 0 0 0 10 18 1 0 0 0 0 10 26 1 0 0 0 0 11 19 1 0 0 0 0 11 27 1 0 0 0 0 12 20 2 0 0 0 0 12 28 1 0 0 0 0 13 21 2 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 22 2 0 0 0 0 18 35 1 0 0 0 0 19 23 2 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 M END > 599 > 306.3551 > C20H18O3 > 66495 > 6 > 1 12 9 13 14 4 5 15 7 10 16 6 8 11 2 3 > 38 1 -0.68 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.42 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 0.08 23 0.08 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.4 4 0.43 40 0.45 41 0.45 5 -0.14 6 -0.14 7 -0.14 8 -0.14 9 -0.15 > 4 > 7 1 1 acceptor 1 1 donor 1 2 donor 1 3 donor 6 5 8 9 14 16 17 rings 6 6 10 12 18 20 22 rings 6 7 11 13 19 21 23 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 000103BF00000001 > 765694 > 35522 > 107951 10 18113913636787435930 11101153 10 17254556518676072660 12553582 1 17403174189438933406 12788726 201 18048299330758339810 13149001 5 17907048121370213335 133893 2 17909832037698749753 13681431 1 17620189836813329569 15906896 17 18263076789587480082 16752209 62 18197202857702819526 1813 80 10953749850047224848 20567600 347 18340478994058261839 20600515 1 16745333092110275248 21524375 3 18336814342871843977 2255824 54 17982450391351340373 22907989 373 18052826028740979452 23419403 2 17836974097790300555 23558518 356 18261110806894149194 23559900 14 17554593008272504053 23598288 3 18263920119796681090 238 59 18126298449493697375 283562 15 17757544527970731152 3091708 16 9193814449886172188 394222 165 18191565489957182713 4409770 3 18197213869782701838 474 4 18268425733326226913 497634 4 16807571940681454588 58260988 114 17168422791798987088 6138700 20 17910957938196826078 70251023 43 17622172265638725929 7364860 26 17769929087190019645 81228 2 1790333974349558052 [...truncated...] > 455.72 5.86 5.13 1.79 2.81 4.67 -0.54 -9.39 0.31 -1.92 0.97 -0.33 1.47 0.54 > 1002237 > 2453 > 2 5 10 $$$$ 6777 Mrv0541 06191410013D 50 52 0 0 0 0 999 V2000 -1.5740 -0.8791 0.6250 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3086 0.6194 -0.9244 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6596 -2.0664 -1.3454 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 -0.0120 -1.9748 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8843 -0.3730 0.3938 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0338 2.0117 -1.0648 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9146 0.3856 -0.9321 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3031 0.5186 1.5621 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3148 2.7953 -0.7785 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9031 2.4147 -0.1169 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2744 1.0311 -1.1784 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6629 1.1642 1.3161 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7297 2.7059 0.6906 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3222 2.3232 1.3506 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6941 1.9203 -0.0101 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5945 3.1208 1.6221 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0821 -1.7177 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2755 -0.2403 -1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2844 -2.1743 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3896 -1.4571 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3996 -3.3277 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6608 -1.9102 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6708 -3.7808 1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8014 -3.0722 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5781 -1.2235 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 2.2020 -2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7009 -0.2275 -1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1408 1.1630 -0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5438 1.2952 1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3261 -0.0693 2.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1654 3.8483 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1339 2.4105 -1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0057 1.8073 -0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6135 3.4508 -0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0282 0.2491 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2400 1.6269 -2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8999 1.8499 2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4392 0.3892 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6019 3.3462 0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0374 1.6795 0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4810 1.2739 1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5122 2.6985 1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7023 2.3111 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0216 2.7851 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3889 4.1904 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9025 2.9800 2.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4764 -3.8844 1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5628 -1.3897 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7804 -4.6858 1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7912 -3.4270 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 17 1 0 0 0 0 2 6 1 0 0 0 0 2 18 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 M END > 600 > 330.418 > C20H26O4 > 6777 > 8 > 1 132 203 29 91 38 81 85 112 172 12 209 156 37 129 108 66 243 3 208 178 154 204 164 51 146 216 190 34 194 42 150 244 219 240 163 247 151 109 16 65 245 93 101 159 36 99 169 153 106 114 248 72 7 30 192 100 196 26 189 103 144 73 182 136 28 11 193 48 232 35 139 115 238 217 188 152 201 74 10 177 68 107 221 2 6 87 234 223 143 228 123 226 71 125 14 75 128 17 233 224 50 127 184 161 82 20 168 131 124 135 15 41 120 205 56 8 210 52 77 113 54 198 98 160 102 118 179 174 171 46 176 142 58 92 90 141 76 180 44 239 166 83 212 96 57 211 62 27 155 5 69 145 55 105 22 200 63 43 32 149 227 215 214 94 199 88 111 237 236 197 53 40 104 84 49 119 230 24 13 138 122 207 173 9 185 181 117 70 19 95 23 147 158 140 130 133 241 79 231 213 25 191 59 148 183 61 121 137 116 33 64 242 39 18 89 175 67 229 195 45 97 60 170 187 162 235 165 157 31 78 167 222 86 225 246 134 80 206 21 110 186 47 202 4 220 218 126 > 18 1 -0.43 17 0.63 18 0.63 19 0.09 2 -0.43 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.57 4 -0.57 47 0.15 48 0.15 49 0.15 5 0.28 50 0.15 6 0.28 > 84 > 5 1 3 acceptor 1 4 acceptor 6 19 20 21 22 23 24 rings 6 5 7 8 11 12 15 rings 6 6 9 10 13 14 16 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00001A7900000001 > 560081 > 25374 > 10006869 2 18268995469982688299 10165383 225 17972350483507337213 104564 63 17619072728699507446 1100329 8 18411139126171566546 11456790 92 17538292735659382553 11582403 64 17201050833555267616 12166972 35 18127118681311011435 12422481 6 18044907196291177016 12788726 201 17395572788477658210 13004483 165 17615957816600659779 13134695 92 18047186350250241007 13140716 1 18408888455412001762 13294875 104 18413108372691921644 133893 2 17972564845177608086 13583140 156 18187937123451319851 14178342 30 18044663237162563247 14955137 171 18196668301557412395 17980427 23 17701797943664387751 20567600 299 18052813650972487429 21120745 212 17402629445968035270 21279426 13 18199203926659900636 21524375 3 18197225960084218950 22122407 14 17910981071096528385 23419403 2 17753587088721054308 23558518 356 18195531629882738591 23559900 14 17168720618053919531 283562 15 17835233828782048359 345986 75 17029929105585854931 350125 39 18263655115640300795 35225 105 17334465677432329992 474 [...truncated...] > 470.43 7.53 4.93 1.57 9.32 1.4 0.01 -5.24 1.08 -6.04 1.68 0.21 -0.48 -0.35 > 991852 > 2599 > 2 5 10 $$$$ 8361 Mrv0541 06191410013D 26 27 0 0 0 0 999 V2000 0.5798 0.6452 0.3608 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2806 -2.2579 -0.2016 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1696 -1.2638 -0.9133 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6445 0.0531 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6190 -0.9445 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0118 1.3916 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9467 0.3859 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2386 -0.2810 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9605 -0.6034 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3535 1.7326 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3277 0.7351 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6236 0.9325 -0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5626 -0.4064 1.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9877 0.6728 -0.9695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9268 -0.6658 1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6393 -0.1261 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2795 2.1939 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7304 -1.3699 0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6402 2.7750 0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3724 1.0009 0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 1.5548 -1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0079 -0.8259 2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5426 1.0930 -1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4343 -1.2880 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7015 -0.3281 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0864 -2.8002 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 2 26 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 15 2 0 0 0 0 13 22 1 0 0 0 0 14 16 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 M END > 601 > 214.2167 > C13H10O3 > 8361 > 6 > 1 37 30 4 35 34 2 20 31 3 36 12 39 6 28 40 32 9 23 5 43 8 24 38 41 7 33 21 42 17 10 25 27 22 26 11 18 19 14 13 16 29 15 > 26 1 -0.23 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.45 3 -0.57 4 0.09 5 0.08 6 -0.15 7 0.08 8 0.63 9 -0.15 > 3 > 4 1 2 donor 1 3 acceptor 6 4 5 6 9 10 11 rings 6 7 12 13 14 15 16 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 000020A900000001 > 535473 > 20297 > 10616163 171 18336549407835705114 10751810 167 18410016550210370484 12107183 9 17538835884947931672 12236239 1 18187365428759399608 12251169 10 18334855004634799245 12346177 29 17560509698778218207 12670546 56 18261104188497005284 13167823 11 18187083953350152994 13380535 76 18343582906851827391 13675066 3 18060415820295065610 13760787 19 18333453153279746138 13862211 1 18269833272315485775 13897977 58 18335426780857030621 14144814 61 18407757036435085072 15042514 8 18340208617689214911 15375358 24 17132111342713311864 15669948 3 18411416258593332663 16752209 62 18341880927028794967 17804303 29 18271806856335948521 17834072 33 17895196631494121242 1813 80 17023470720845702382 18186145 218 16877660167280215752 19026448 5 18113337522394761632 19050596 39 18113897169560550080 19422 9 18187363246668047994 200 152 17385720309482717473 20233049 118 18272651238480093784 20279233 1 16845574222994993444 20281475 54 18187637020652579882 20645477 70 15502640582280092538 21267235 [...truncated...] > 311.66 9.41 1.52 0.93 2.29 0.23 -0.04 -0.75 -0.61 -1.31 0.12 0.77 0.05 -0.84 > 677569 > 1678 > 2 5 10 $$$$ 177368 Mrv0541 06191410013D 23 24 0 0 0 0 999 V2000 -1.7383 -2.4540 1.4401 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.3357 1.8873 2.3165 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.6400 -1.6642 -0.1250 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.8642 1.3887 -1.6175 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4632 -0.3678 -1.8490 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.2576 -0.1616 1.2123 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9260 0.1303 0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 -0.1886 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9855 -0.7724 0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0451 1.3719 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 0.6552 0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5859 -1.0858 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1730 -0.4313 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2325 1.7131 -0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2965 0.8114 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6956 0.6020 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7847 -1.1390 -1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8397 -0.2952 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2305 2.0904 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7782 -1.7557 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3065 2.6878 -1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5193 1.2596 0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8811 -1.8447 -2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 3 13 1 0 0 0 0 4 15 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 20 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 M END > 602 > 564.688 > C12H5Br5O > 177368 > 6 > 2 9 6 1 10 15 5 8 12 14 13 11 7 4 3 16 > 23 1 -0.11 10 -0.15 11 0.11 12 -0.15 13 0.11 14 -0.15 15 0.11 16 -0.15 17 -0.15 18 0.11 19 0.15 2 -0.11 20 0.15 21 0.15 22 0.15 23 0.15 3 -0.11 4 -0.11 5 -0.11 6 -0.17 7 0.08 8 0.08 9 0.11 > 2 > 8 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 acceptor 6 7 9 10 13 14 15 rings 6 8 11 12 16 17 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0002B4D800000002 > 575653 > 40599 > 10366900 7 18343584014626114820 10498660 4 18114457886152394877 11089746 13 16443067223024048534 11640471 11 16153430562340906810 12173636 292 17969207963727618485 12236239 1 16370722638649097531 12403259 415 18412260666195811473 12553582 1 17203614740015313398 13544592 145 18272088314143287507 13631057 29 14853034947772130513 13911987 19 17917165974236244308 14350574 20 17917439743403348022 16752209 62 17894904161881414971 18186145 218 18412258420244400969 19422 9 15123788508874179449 19784866 240 15554442977031837397 200 152 17060624377898591618 204376 136 13407090227382886088 20645476 183 17313106350003495179 20645477 70 17703511081807069682 20693207 138 18200600314040917358 20871999 31 18260548935525801303 21756936 100 15936708024745628760 221490 88 17702947075355283102 22182313 1 18270111456344427809 22646028 28 14548729603847282381 23366157 5 17026262316428513203 23402539 116 18186794777312425390 23557571 272 18336540633380523585 23559900 14 18336540543286333006 [...truncated...] > 394.27 10.38 2.12 1.89 1.79 0.32 -0.35 0.11 6.35 -1.87 -0.6 1.55 -0.45 2.71 > 773884 > 2481 > 2 5 10 $$$$ 219592 Mrv0541 06191410013D 30 31 0 0 0 0 999 V2000 2.6985 -0.8411 -2.1307 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7153 -0.8571 2.1193 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9541 -2.6364 -1.0146 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 -2.6251 1.0045 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2738 2.4756 0.9054 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2503 2.4999 -0.8932 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6293 -0.5934 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6450 -0.5754 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6908 -1.6666 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6993 -1.6748 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6005 -0.2143 -0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6052 -0.2184 0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5466 0.0592 1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5344 0.0716 -1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4889 0.8172 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4857 0.8213 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4352 1.0907 1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4149 1.1112 -1.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4064 1.4697 0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3907 1.4861 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8085 -0.2236 1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7930 -0.2105 -1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2441 1.1077 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2471 1.1143 1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3679 1.5936 2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3380 1.6234 -2.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9858 -1.4909 -2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4452 -0.4609 2.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8761 2.6048 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8575 2.6250 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 27 1 0 0 0 0 2 12 1 0 0 0 0 2 28 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 19 1 0 0 0 0 5 29 1 0 0 0 0 6 20 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 19 2 0 0 0 0 15 23 1 0 0 0 0 16 20 2 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 M END > 603 > 274.2256 > C14H10O6 > 219592 > 6 > 2 41 55 27 57 35 3 34 43 25 4 26 47 31 54 24 16 22 49 32 44 1 53 40 19 36 6 50 28 30 45 42 8 52 60 5 7 38 20 59 58 39 12 14 11 29 17 37 9 51 10 46 13 48 15 21 18 33 56 23 > 30 1 -0.53 10 0.48 11 0.08 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.53 20 0.08 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.45 28 0.45 29 0.45 3 -0.57 30 0.45 4 -0.57 5 -0.53 6 -0.53 7 0.09 8 0.09 9 0.48 > 3 > 8 1 1 donor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 7 11 13 15 17 19 rings 6 8 12 14 16 18 20 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 78 > 000359C800000002 > 569325 > 40601 > 10165383 225 18122380992395356655 10498660 4 18412820283397471085 11127187 94 11599736068622843531 12633257 1 15140678072687087992 13134695 92 17835789812256434718 13764800 53 18260270737355955681 13965767 371 17459736026181861924 14341114 328 16154002321293689324 14386348 128 18338812159741401443 14957384 54 17968360330119793012 15295992 7 18262799549400979091 16945 1 17968666054217989319 18186145 218 18059586801459999854 18219364 16 18342464767539243841 18981168 100 18410862057197934944 21486144 27 18201452396992599126 21524375 3 18410844469312619787 21731516 1 9295006945981306679 21756936 100 17024325226301429132 23175994 123 17982746181502229534 23493267 7 17531825566233581226 23503958 25 18261969508279677293 23557571 272 17896056415633589603 23559900 14 17532661118262731863 238 59 18130220441766279599 25 1 18202291277220217746 27216 239 18188766274928906769 3082319 5 15697999638891289705 3797600 57 16372446711499336700 474 4 18201430372284455601 495365 180 179720 [...truncated...] > 376.37 7.24 2.46 1.69 0.07 0.38 0 -5.98 -0.04 -0.04 0.01 0.02 0.09 1.92 > 827383 > 2023 > 2 5 10 $$$$ 29353 Mrv0541 06191410013D 29 29 0 0 0 0 999 V2000 -0.2329 0.8633 0.6265 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8997 -0.7497 -0.5717 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7074 -0.4320 0.0214 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5644 0.5703 0.1665 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0094 0.2630 -0.3759 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2543 -0.1187 0.5211 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1420 -0.7355 -0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0437 0.4624 0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 -0.8562 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9476 1.3786 -0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7196 -1.2644 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2466 0.9702 -0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6325 -0.3513 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8494 -0.9687 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4463 -1.1793 -0.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 1.3135 0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4350 1.1353 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2902 0.9941 0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8671 0.8141 -1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0352 -0.8478 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3522 -0.6401 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9059 -1.4606 -1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3314 -1.2836 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0635 -0.2169 -0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7501 -1.5906 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6506 2.4085 -0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -2.2936 0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9482 1.6913 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3935 0.0094 -0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 13 1 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 12 2 0 0 0 0 10 26 1 0 0 0 0 11 13 2 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 M END > 604 > 180.2435 > C11H16O2 > 29353 > 6 > 1 26 51 17 13 47 57 21 38 52 53 54 20 4 35 50 42 34 7 32 12 25 46 14 18 45 2 37 24 40 31 27 6 29 43 49 3 22 48 10 33 55 44 36 58 15 56 23 41 8 39 28 5 16 30 19 11 9 > 14 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 0.08 2 -0.53 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 6 0.28 8 0.08 9 -0.15 > 5 > 4 1 1 acceptor 1 2 donor 1 7 hydrophobe 6 8 9 10 11 12 13 rings > 13 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 000072A900000001 > 270154 > 20297 > 11287383 113 17603590763746742377 114248 4 17967813855918855795 11471102 20 18334016103254266472 117890 112 7781526923480798823 12251169 10 10519982664750596409 12714333 28 16805044029577204542 13690532 89 18272653428427819031 13836976 161 18410014346787016822 14123238 8 9583518716090808929 14251717 144 18408324371618791282 14252887 29 12391522983239413644 14576447 43 18411419484134870834 14911166 2 18259991465755425218 15242439 84 17821449066962906091 15477762 27 18411703154003211694 17834072 33 18412261770424243807 17834076 25 14345793851242562863 200 152 18272651238405948401 20369508 70 18130500907320498976 20645477 70 18335981986974056035 21119208 17 18335139795468609271 212847 35 12901541355830092477 23402539 116 18059574659746053833 23402655 69 18261111863682528605 23590187 302 18409448098193080337 2871803 45 18259703380465232883 29717793 49 18131636664372347813 3060560 45 18186239537221127438 351380 3 17846776326204837055 4047638 21 16443066114447939684 42 15 1 [...truncated...] > 255.8 11.85 1.21 0.77 15.08 0.05 0 -2.54 3.58 -0.86 0.01 0 -0.01 -0.22 > 509787 > 1528 > 2 5 10 $$$$ 3293 Mrv0541 06191410013D 35 36 0 0 0 0 999 V2000 3.3821 -0.3637 0.3784 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9005 1.2989 -0.0418 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0484 0.4033 -0.1241 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6435 -1.0522 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5921 0.8542 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3815 -1.5048 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2805 -0.5199 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9715 0.7059 1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7816 0.6933 -1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0653 -0.9115 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4486 1.7956 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0849 -2.9758 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0857 0.0378 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7778 1.3916 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3739 0.4929 -0.1861 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5514 -0.3456 -0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0676 2.2991 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4560 -1.7751 -0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8738 0.0839 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2899 1.7552 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4636 0.5253 2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0959 1.7423 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6775 0.0708 -1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1356 0.5032 -2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3424 -1.9627 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2237 2.8603 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9972 -3.5789 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5853 -3.2532 0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4473 -3.2612 -0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5355 2.1647 0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9974 1.0293 -1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7003 1.2138 0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3376 0.2816 -1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9688 -0.9071 0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2378 -1.0812 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 4 18 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 13 2 0 0 0 0 10 25 1 0 0 0 0 11 14 2 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 M END > 605 > 217.3068 > C14H19NO > 3293 > 6 > 1 2 3 4 > 18 1 -0.36 10 -0.15 11 -0.15 12 0.14 13 0.08 14 -0.15 15 0.28 17 0.4 18 0.15 2 -0.87 25 0.15 26 0.15 3 0.51 30 0.15 4 -0.29 5 0.1 6 -0.17 7 0.03 > 24 > 6 1 1 acceptor 1 2 cation 1 2 donor 3 3 8 9 hydrophobe 6 2 3 4 5 6 7 rings 6 5 7 10 11 13 14 rings > 16 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00000CDD00000001 > 544409 > 3047 > 10756046 5 18118966029860393940 10967382 1 18410852122970468275 11132069 177 18409720790320301952 11458722 379 18410576171770171054 11680986 33 18126839628189661584 12403814 3 17530679905198125181 12555020 224 18412257316263986086 13140716 1 18339361997170380456 13221675 6 18408882940694806882 13380535 76 18341891883237120575 14115302 16 18335710463700087260 14790565 3 18338812104071357432 14911166 2 18411412908265601812 14993402 34 18410285904531019461 15099037 51 18410572885761155822 15196674 1 18339361971717041872 15309172 13 18409731742571120971 15375358 24 18202282515866670638 15415430 112 18335984254964422286 15536298 74 18270398425201923616 16945 1 18410566280196549473 17804303 29 18341615953289750016 17870717 6 18271261456003930054 18186145 218 18341324556722470225 200 152 16845853494722046382 20645476 183 17748825232673569923 20871999 31 18335134344965583606 21029758 11 18273207603958746832 21029758 27 18113909268225427677 21267235 1 18338806709528486955 2150 [...truncated...] > 318.42 8.33 2.03 0.86 8.88 1.24 0.14 -0.94 1.44 -0.97 -0.08 -0.62 -0.14 0.15 > 66845 > 1813 > 2 5 10 $$$$ 35823 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 0.4710 2.8035 -0.0804 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6950 -2.5456 0.0788 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8281 -0.4029 -2.2894 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 0.3036 -0.2359 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2368 -0.3062 0.6220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6922 0.0816 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7474 -0.0137 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3433 1.3101 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4393 -1.0980 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5276 -0.1469 -0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3551 0.0277 1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8295 -1.0498 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7334 1.3583 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9153 -0.2387 -0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7428 -0.0640 1.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4765 0.1785 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5229 -0.1973 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -2.0582 0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0526 -0.1789 -1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7616 0.1316 2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2377 2.3167 -0.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1996 -0.0298 2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 12 1 0 0 0 0 3 14 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 13 2 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 15 2 0 0 0 0 11 20 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 M END > 606 > 326.433 > C12H5Cl5 > 35823 > 6 > 2 5 4 3 6 1 > 20 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 -0.15 14 0.18 15 -0.15 16 0.18 17 0.18 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 5 -0.18 8 0.18 9 -0.15 > 1 > 2 6 6 8 9 12 13 16 rings 6 7 10 11 14 15 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00008BEF00000002 > 465767 > 10149 > 10062212 137 17561360708294095927 10498660 4 15574981846054719895 11471102 20 18335707165175655648 12236239 1 17846785113006116027 12553582 1 18413105039876577166 13134695 92 18410007745480395868 13140716 1 18194119844932500344 13538477 17 17346599711863207831 13760787 5 18342171150674357846 14115302 16 17417813989120012973 14386348 63 17749395874839305658 14576447 43 18201144555349016702 15375462 189 18131351908130085840 16945 1 18409452505462392320 17357779 13 18260260833071967092 1813 80 18128273202747961742 18186145 218 17458340797692129005 200 152 18343018891435026857 20279233 1 17530689809535173482 20645477 70 18261392209220529730 21267235 1 18341344335194366378 21639500 275 18266175217665552149 22112679 90 17417824979583082401 2255824 54 18270965777280441404 23175994 123 18113907056290760060 232386 152 16558465391832705581 23402539 116 18273213101342338044 23526113 38 17968923224058953684 23557571 272 16660363688213919564 23559900 14 16878217564089200522 274801 [...truncated...] > 359.2 9.54 1.89 1.35 0.86 0.49 0.38 -2.6 0.77 -2.36 0.04 2.13 -0.17 -0.31 > 733226 > 2005 > 2 5 10 $$$$ 36188 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 0.7762 -2.3871 0.0821 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9139 -2.0374 -0.1360 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8578 0.0332 -2.3115 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1364 0.9086 -0.2012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2674 -0.1038 0.5979 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6619 0.3222 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7777 0.2190 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4921 -0.7999 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2243 1.6009 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5576 0.1788 -0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3858 0.1596 1.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8747 -0.6443 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 1.7567 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9454 0.0793 -0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7736 0.0602 1.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4322 0.6341 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5534 0.0199 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5987 2.4895 0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0824 0.2248 -1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7925 0.1895 2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0236 2.7606 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2307 0.0149 2.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 12 1 0 0 0 0 3 14 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 15 2 0 0 0 0 11 20 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 17 2 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 M END > 607 > 326.433 > C12H5Cl5 > 36188 > 6 > 1 3 4 5 2 > 20 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 -0.15 14 0.18 15 -0.15 16 0.18 17 0.18 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 5 -0.18 8 0.18 9 -0.15 > 1 > 2 6 6 8 9 12 13 16 rings 6 7 10 11 14 15 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00008D5C00000001 > 492217 > 10149 > 10498660 4 15864340312488494989 11471102 20 18409451379853796248 12119455 92 18187077386476870184 12236239 1 17703795820584469921 12403259 415 17676488319779642527 12500047 106 16443056214295037232 13140716 1 18122906688704597864 13538477 17 17203605995561793893 13583140 156 17096074892009937664 13760787 19 17275387603374963911 13760787 5 18343298150076802614 14251717 144 18411984645917347906 14386348 63 17821453464566370545 14576447 43 17988348377712492694 15219456 202 17967531259523125217 15309172 13 18409172142407379802 15375358 24 17749384862527269372 15375462 189 17846493708365989771 16945 1 18410855443006347450 1813 80 17986128313865955230 18186145 218 18341609356045877612 19422 9 17704070681211383063 200 152 18272368668170405185 20279233 1 17676212380936609784 204376 136 18336551628860518720 20645477 56 17385444345202320153 20645477 70 18334858281964222314 21639500 275 18339920514833700360 22112679 90 17346597448051563201 23402539 116 16487254391325042324 23402 [...truncated...] > 359.2 9.66 1.72 1.36 1.23 0.75 -0.41 -0.44 -0.95 -2.39 -0.01 2.18 -0.05 0.04 > 733819 > 2002 > 2 5 10 $$$$ 37034 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 0.4969 1.9690 -1.9959 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4969 1.9687 1.9961 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7203 -1.9650 1.6324 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7203 -1.9648 -1.6326 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2213 -0.0209 -0.4739 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2213 -0.0209 0.4739 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7218 0.0345 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7218 0.0344 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3689 0.8721 -0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3689 0.8720 0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4648 -0.8348 0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4648 -0.8347 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8550 -0.8663 0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8550 -0.8663 -0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7591 0.8404 -1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7591 0.8403 1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5021 -0.0288 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5021 -0.0288 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9615 -1.4894 1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9615 -1.4892 -1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2634 1.4942 -1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2634 1.4941 1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 M END > 608 > 360.878 > C12H4Cl6 > 37034 > 6 > 1 2 > 20 1 -0.18 10 0.18 11 -0.15 12 -0.15 13 0.18 14 0.18 15 -0.15 16 -0.15 17 0.18 18 0.18 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.18 9 0.18 > 1 > 2 6 7 9 11 13 15 17 rings 6 8 10 12 14 16 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000090AA00000001 > 485235 > 10149 > 10062212 137 18342174496965668663 10366900 7 15626228991676293406 11578080 2 18122307325116906244 11582403 64 15654053490753886549 12236239 1 18410580582221224298 12553582 1 18060414733710752123 13134695 92 17748825232815845868 13140716 1 17605285180196079024 13911987 19 16879378730009369334 14115302 16 18341056310745833807 14178342 30 16629982017855622287 14576447 43 18188764071621441214 14787075 74 18056471983919212384 15375358 24 16008754623741034656 15375462 189 18412263956082679651 16945 1 18410848863058486085 17357779 13 17168137927803033116 1813 80 18116442440469332662 18175812 5 15770055042532780968 18186145 218 15285351782625766143 200 152 18186519903695095713 20279233 1 15575003861919805250 20600515 1 17346612880117387049 20645477 70 17168141200774263058 22112679 90 18270981105654873405 2297311 6 17418107507095532692 23175994 123 16660371371952740020 232386 152 18060139890115710133 23366157 5 17983281918637705201 23402539 116 17203608173004958573 23419403 2 [...truncated...] > 381.65 9.01 1.85 1.78 0 0.01 0 -3.35 0 0 0 0 0.44 -2.27 > 773574 > 2152 > 2 5 10 $$$$ 38018 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 -0.8341 1.8407 -1.5488 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 -1.8411 -1.5484 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9712 1.4342 -1.4601 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9711 -1.4345 -1.4598 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1910 -0.7178 0.5548 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1910 0.7179 0.5546 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7221 -0.0734 0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7221 0.0735 0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5484 0.6803 -0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5484 -0.6803 -0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 -1.0078 1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 1.0080 1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9309 0.4994 -0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9309 -0.4994 -0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6609 -1.1886 1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6609 1.1890 1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4871 -0.4351 0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4871 0.4352 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6515 -1.6056 1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6515 1.6059 1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0766 -1.9218 1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0765 1.9222 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 M END > 609 > 360.878 > C12H4Cl6 > 38018 > 6 > 1 2 > 20 1 -0.18 10 0.18 11 -0.15 12 -0.15 13 0.18 14 0.18 15 -0.15 16 -0.15 17 0.18 18 0.18 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.18 9 0.18 > 1 > 2 6 7 9 11 13 15 17 rings 6 8 10 12 14 16 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000948200000001 > 538279 > 10149 > 10498660 4 17749104448639908069 11471102 20 17846781801966145418 12119455 92 18272079517976275746 12403259 415 18411422786684925885 13538477 17 16153716474171854427 13583140 156 17899660640762220104 13760787 5 17131832045063448428 14386348 63 18410296921153756378 14739800 52 17096377314180994260 15219456 202 18413107242761990866 15309172 13 17989486355109562690 15375358 24 18410007723783532365 16752209 62 17385721400794716555 16945 1 18412265051220121282 18175812 5 18410856606884429843 18186145 218 18410575042008889737 19422 9 15697997426998774990 200 152 17132113533167725595 20279233 1 18409732876078724154 20344682 1 18410574002331320606 204376 136 17845652676739349554 20510252 161 18113613461438625057 20600515 1 17894916264693235445 20645476 183 15285652039980097211 20645477 70 18060143107057212598 20871999 31 17749117673107605599 21267235 1 17240205443078257993 22112679 90 16298387963296260710 23402539 116 17967803955591957823 23532345 42 18186241748939108117 23557 [...truncated...] > 381.65 9.23 1.69 1.62 0 0 -0.31 0 0.39 0 -0.59 0 0 2.31 > 774527 > 2142 > 2 5 10 $$$$ 38019 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 0.3985 2.6073 0.0672 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5457 2.5045 -0.1480 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2766 -2.9520 -0.0165 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0127 -0.2850 -0.1932 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0345 -0.1706 -2.3123 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.4540 -0.1193 0.5950 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4912 -0.1020 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9522 -0.1065 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2345 1.0793 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1491 -1.3345 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 -0.1327 -0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5646 -0.0846 1.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6251 1.0280 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5398 -1.3859 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2778 -0.2046 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1230 -0.1371 -0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9560 -0.0889 1.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7352 -0.1153 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5754 -2.2583 0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2529 -0.1496 -1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9718 -0.0637 2.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4164 -0.0714 2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 12 17 2 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 M END > 610 > 360.878 > C12H4Cl6 > 38019 > 6 > 1 3 2 > 20 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 0.18 14 0.18 15 0.18 16 0.18 17 -0.15 18 0.18 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.18 9 0.18 > 1 > 2 6 7 9 10 13 14 15 rings 6 8 11 12 16 17 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000948300000001 > 521501 > 10149 > 10062212 137 17489863852348885135 11471102 20 18409452509578063488 12236239 1 17775569736443437435 12403259 415 17676202489848680973 12553582 1 18340770326006574294 12616971 3 18131351920819880205 13134695 92 18410570673948307740 13140716 1 18266458892451203450 13760787 5 18343017821930349373 14386348 63 17821454555620062475 14576447 43 18201705288909506662 15219456 202 17967813885535396385 15375358 24 17894621586823325029 16945 1 18410297999886762826 17357779 13 18261107435550407660 1813 80 17985564255716279318 18186145 218 17531243907708463149 19049666 15 17749664082851897401 19784866 34 18196655318340456752 200 152 18344143678924214817 20279233 1 17748834011518040995 20645476 183 17845937454640869727 20645477 56 17603586344193824091 20645477 70 18334858307591542818 21065201 7 16298105376044456699 21267235 1 18341625801486248874 21639500 275 18339639065500238353 22112679 90 17418381298048801009 2255824 54 18342462534657675798 23175994 123 18186810166243738677 2334 1 [...truncated...] > 381.65 9.75 2.24 1.32 4.09 0.28 0.38 -1.31 0.89 -3.74 0.03 2.18 -0.09 -0.12 > 77315 > 2149 > 2 5 10 $$$$ 38024 Mrv0541 06191410013D 22 23 0 0 0 0 999 V2000 -0.9336 -1.7205 -1.7755 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9336 -1.7204 1.7756 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2209 2.1399 2.0180 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2210 2.1397 -2.0181 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0604 -1.6687 -1.1109 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0604 -1.6687 1.1109 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 0.2017 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 0.2017 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5702 -0.6493 -0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5701 -0.6492 0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2265 1.0592 1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2265 1.0591 -1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9378 -0.6427 -0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9377 -0.6427 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5942 1.0657 1.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5942 1.0656 -1.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4498 0.2149 0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4498 0.2148 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0103 1.7274 2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0103 1.7273 -2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5128 0.2336 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5129 0.2335 -0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 M END > 611 > 360.878 > C12H4Cl6 > 38024 > 6 > 2 1 > 20 1 -0.18 10 0.18 11 0.18 12 0.18 13 0.18 14 0.18 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.18 9 0.18 > 1 > 2 6 7 9 11 13 15 17 rings 6 8 10 12 14 16 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000948800000002 > 525111 > 10149 > 10863032 1 17823147880836229299 11578080 2 18122308424628534020 12035758 1 16679791732174817384 12236239 1 18410581681732858560 12423570 1 14034107588913809312 13009979 54 18341339911462688010 13140716 1 17632299042723975139 13464514 151 15720494470269752119 13538477 17 18271812302169701089 13581323 91 17846779615458721622 13911987 19 17095253518744744582 14115302 16 18266737064207933095 14178342 30 17203343182434548291 14787075 74 18055631961167074000 14817 1 17488469576424962025 15219456 202 16081092601248378540 15375462 189 18341057392787513867 16752209 62 18131340921994457615 16945 1 18410865355732909220 1813 80 18116443531565164142 18175812 5 15698005114974722021 18186145 218 17967824876388329486 19010151 120 18187638090109758550 19422 9 18410577283686724231 19765921 60 17762638564841739260 200 152 18040711450569570875 20600515 1 17489307447482888569 20645477 70 17385437730615334138 21639500 275 17677342743304163716 22112679 90 18342179946698678185 22802520 49 15 [...truncated...] > 381.65 6.1 2.19 2.06 0 0.25 0 -2.93 0 0 0 0 0.56 -2.03 > 776486 > 216 > 2 5 10 $$$$ 6795 Mrv0541 06191410013D 26 28 0 0 0 0 999 V2000 1.3674 0.7839 -0.2098 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3673 0.7842 0.2094 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5905 2.0095 -0.4686 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5901 2.0096 0.4677 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7338 -0.4009 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7337 -0.4007 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7175 0.8648 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7174 0.8647 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5114 -1.5459 0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5117 -1.5457 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5097 -0.2476 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5099 -0.2476 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8986 -1.4643 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8989 -1.4640 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2949 1.9767 -1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 2.8869 -0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2944 1.9770 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2191 2.8870 0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1507 1.8379 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1503 1.8378 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0503 -2.5087 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0507 -2.5084 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5913 -0.1649 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5915 -0.1649 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4978 -2.3498 0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4983 -2.3495 -0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 7 2 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M CHG 2 1 1 2 1 M END > 612 > 184.2371 > C12H12N2 > 6795 > 4 > 1 2 > 22 1 -0.21 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 19 0.15 2 -0.21 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 0.49 4 0.49 5 0.36 6 0.36 7 0.21 8 0.21 9 -0.15 > 4 > 3 6 1 2 3 4 5 6 rings 6 1 5 7 9 11 13 rings 6 2 6 8 10 12 14 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00001A8B00000001 > 45272 > 15285 > 10130415 120 18409164415713819539 10967382 1 18266458891601870510 11132069 177 18412537691739267378 11471102 20 18336259128412745479 11769659 78 18410568487593494146 11806522 49 18267579302598700127 12032990 46 18410862061493207555 12382932 28 18342457019317969330 13221675 6 18410577283686522862 14144814 61 18411138034711647243 14325111 11 18410856559639822048 14993402 34 18412543202134906863 15196674 1 18410856559639828551 15375462 189 18335706048204577747 15442244 35 18266741264501247626 15536298 74 18343302600132432376 16945 1 18410857659151612228 17844478 74 17749114378778044589 200 152 18271794740375586015 20201158 50 18334856142759155603 20510252 161 18059012757173842032 20559304 39 18338801233344600462 20871998 184 18130785607785766543 21267235 1 18410583885051536131 21501502 16 18410857654867025544 21501925 9 18410282636234935170 22445834 79 18337111172314368603 2334 1 18410575114738607370 23388829 49 18411138056202327452 23402539 116 18271795796457499391 2346 [...truncated...] > 278.15 5.44 2.08 0.67 0 0.42 0 -1.49 0 0 0 0 0.04 -0.43 > 615342 > 147 > 2 5 10 $$$$ 6857447 Mrv0541 06191410013D 78 79 0 0 1 0 999 V2000 -0.8808 1.3268 -0.1843 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2994 -1.5632 -1.7998 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9779 2.2669 0.9022 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4544 2.4549 1.4239 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8546 1.7288 2.0447 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4632 2.5450 0.2773 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9690 2.7900 -0.2906 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8836 2.7654 0.8088 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2530 1.3801 1.5547 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0330 1.4541 -1.0616 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3205 0.2398 -0.1714 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4775 3.6122 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1734 0.6085 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4031 -1.0826 -0.9469 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6244 -2.3621 -0.1068 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0150 0.6329 -0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5651 -2.5038 1.0064 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7017 3.9762 -1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2830 -0.1249 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1072 -2.5900 0.5355 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9584 -0.0960 -1.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6215 -3.5740 -1.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 -2.6740 1.6487 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2270 -0.8438 -1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -2.6788 1.1821 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0637 -0.8322 -2.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5476 -0.1584 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -0.1093 -2.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3967 -2.7051 2.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6612 -3.8834 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5205 3.3338 2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7384 1.5874 2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9147 2.4468 2.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4011 0.8118 2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1953 3.3636 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4410 1.6172 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9372 2.9562 0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1258 2.0070 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9107 3.7224 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8400 2.2919 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7457 0.7942 2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8343 1.5299 -1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1129 1.2880 -1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5204 0.1548 0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2563 0.3964 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 3.9651 -0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 3.5324 -0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4831 4.3843 1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4949 -1.1908 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2280 -1.0006 -1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6096 -2.2991 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7908 -3.4135 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6681 -1.6816 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8152 3.8219 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5765 4.9069 -0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5504 4.1132 -1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 -1.7168 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0088 -3.4696 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7006 -3.6387 -1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7331 -4.5045 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4584 -3.5117 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2506 -3.5709 2.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1996 -1.8179 2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 -1.7655 0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 -1.3976 -3.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4185 -0.7997 1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4028 -0.5390 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8316 0.8477 0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4619 0.9073 -2.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1154 -0.5350 -1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8447 -0.7108 -3.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2738 -3.6116 2.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4308 -2.6708 1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2411 -1.8406 3.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3783 -4.8218 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1049 -3.7998 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7216 -3.9506 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0745 -1.9932 -2.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 2 24 1 0 0 0 0 2 78 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 9 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 8 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 13 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 14 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 15 51 1 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 24 2 0 0 0 0 19 27 1 0 0 0 0 20 23 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 26 2 0 0 0 0 21 28 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 25 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 26 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 M END > 613 > 416.6795 > C28H48O2 > 6857447 > 16 > 8 75 60 1 15 68 71 84 16 50 43 63 66 87 76 25 6 11 72 46 81 13 74 78 7 51 3 26 9 52 83 20 53 64 88 33 79 12 82 2 21 22 49 27 59 45 89 86 73 67 41 34 77 85 47 39 18 57 69 40 42 44 62 55 10 58 19 61 4 36 24 32 23 38 70 35 14 54 80 31 5 37 30 48 17 65 28 56 29 > 14 1 -0.36 13 -0.14 16 0.08 19 -0.14 2 -0.53 21 -0.14 24 0.08 26 -0.15 27 0.14 28 0.14 3 0.28 65 0.15 78 0.45 9 0.14 > 128 > 7 1 1 acceptor 1 18 hydrophobe 1 2 donor 1 22 hydrophobe 3 25 29 30 hydrophobe 6 1 3 5 9 13 16 rings 6 13 16 19 21 24 26 rings > 30 > 3 > 0 > 0 > 0 > 0 > 1 > 9 > 0068A2E700000008 > 663495 > 35549 > 12107698 1 18272089336509242502 12539773 59 17844819083337138520 12788726 201 17774739617875893265 13383661 66 16898756789046840047 14040221 97 17462864390387007493 14279260 333 17761219813386969214 14931854 50 18408890607802352462 15264996 163 18048321042329834380 15403338 16 18339640040800440167 19319366 153 18055348291715399828 20764821 26 18194117645571719050 20775438 99 17983267577367825174 21304303 94 18265882730323824058 21857420 4 15832478836190405630 25265897 201 12109208937538811032 392239 28 18336841843811288947 437795 51 18261115197221027563 4409770 3 17401488647072992832 463206 1 18342173431623803792 5265222 85 17396711246789441005 9981440 41 15468847449226340865 > 605.65 10.49 5.48 2.14 0.85 0.02 -0.34 -2.42 -3.57 6.11 1.36 -1.62 -0.59 -1.36 > 121227 > 3594 > 2 5 10 $$$$ 91642 Mrv0541 06191410013D 34 35 0 0 0 0 999 V2000 2.0554 -1.8430 2.7628 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9784 1.4711 -1.8093 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8933 2.1401 0.2520 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0468 0.3714 -0.2673 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3494 -2.2509 0.3216 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3450 2.4412 -0.0694 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1839 1.7020 1.9426 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4819 -0.6944 -1.3448 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.9251 1.1266 -0.2525 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6576 -0.0189 -0.6851 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8715 -1.7000 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4646 -1.4513 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4210 0.1392 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6793 0.1528 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1696 -0.4249 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3740 -0.5717 -0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8247 -2.4108 -0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3252 -1.1918 1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6854 -0.9275 -1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0759 -1.8466 -0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4413 -0.3834 0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8012 -0.1193 -1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8723 1.0171 -0.5253 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6961 1.4739 0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5665 3.7992 0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4450 0.1354 1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5974 -3.4041 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0169 -1.1402 -1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1296 -0.1675 1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9711 0.2871 -2.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7903 -2.4329 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6313 3.9695 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2426 4.4490 -0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9769 4.0328 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 24 2 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 13 24 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 26 1 0 0 0 0 16 20 1 0 0 0 0 17 20 2 0 0 0 0 17 27 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 28 1 0 0 0 0 20 31 1 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 25 32 1 0 0 0 0 25 33 1 0 0 0 0 25 34 1 0 0 0 0 M CHG 2 8 -1 10 1 M END > 615 > 375.684 > C15H9ClF3NO5 > 91642 > 8 > 1 15 27 4 14 7 11 17 2 13 28 18 3 12 16 8 9 10 19 6 5 20 26 25 22 21 24 23 > 31 1 -0.18 10 0.91 11 0.08 12 0.08 13 0.09 14 -0.14 15 -0.15 16 0.13 17 -0.15 18 0.18 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 1.16 24 0.63 25 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.34 30 0.15 31 0.15 4 -0.34 5 -0.17 6 -0.43 7 -0.57 8 -0.52 9 -0.52 > 6 > 7 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 8 anion 1 9 acceptor 6 11 13 15 16 17 20 rings 6 12 14 18 19 21 22 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000165FA00000001 > 835948 > 35607 > 10366900 7 17060337439702680399 10498660 4 18413388747814009117 10670039 82 18412270523652346468 10871710 139 18411984624869993733 10906281 52 18270401578308785791 11640471 11 18259707791586913706 12107183 9 17904476304049562722 12236239 1 18259978279905600778 12403259 327 12829485965284519094 12596602 18 17676488379803826258 12670546 177 17846782931326253460 12788726 201 18341325622401744009 13551218 46 8502389840056996021 13583140 156 17386011684596318651 13911987 19 18338503206524475839 13965767 371 17898297091160426500 14251764 75 17840601301010035697 14739800 52 18268127908120995872 14790565 3 17768537084728538601 14840074 17 18337682940595583105 14957384 54 18045496405041278888 15183329 4 18411708660779344862 15575132 122 18409449146766734381 16988056 13 15745287048743704429 20511986 3 18188472632045972469 20715895 44 17539949699497571205 21049683 271 18335976580680875701 21857420 4 14971454656264844204 21864079 5 18264215703187213817 22907989 373 18057027035665 [...truncated...] > 460.21 11.3 2.99 1.63 4.71 2.1 0.8 5.42 -3.23 -1.88 0.48 0.89 -0.44 -2.36 > 991107 > 2557 > 2 5 10 $$$$ 5280961 Mrv0541 06191410013D 30 32 0 0 0 0 999 V2000 1.2051 2.0344 -0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3770 -2.6680 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0855 -1.8360 -0.0685 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7528 0.6696 0.0402 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2316 -0.2771 0.0415 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7278 -0.3357 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6569 0.4751 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 1.0050 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2923 -0.6720 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1156 0.2792 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6957 -1.3435 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1296 1.7087 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4639 1.3457 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0482 -1.0002 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4317 0.3413 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8266 0.2009 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7928 0.1698 1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2089 0.0143 -1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1749 -0.0169 1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8831 -0.0945 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7215 2.6158 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7649 2.3903 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8016 -1.7845 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3152 0.2826 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2551 0.2272 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7488 -0.0450 -2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6946 -0.1015 2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4152 -2.7879 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2809 -0.1471 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5567 -0.3074 -0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 28 1 0 0 0 0 3 9 2 0 0 0 0 4 15 1 0 0 0 0 4 29 1 0 0 0 0 5 20 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 M END > 616 > 270.2369 > C15H10O5 > 5280961 > 6 > 1 2 > 30 1 -0.16 10 0.03 11 0.08 12 -0.07 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.08 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 3 -0.57 30 0.45 4 -0.53 5 -0.53 6 0.09 7 -0.01 8 0.08 9 0.47 > 1 > 8 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 6 1 6 7 8 9 12 rings 6 10 16 17 18 19 20 rings 6 6 8 11 13 14 15 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 24 > 005094C100000001 > 622288 > 40625 > 10 15 17968651735852241568 11471102 20 18410011039915055268 11796584 16 16298104272158585042 12011746 2 18408891737046259404 12107183 9 17481158795205446827 12236239 1 17775568632984956433 12596602 18 17346595322179823779 13140716 1 18194963165723870696 13836976 161 18334862748893370556 13862211 1 18410853231726210242 14386348 63 17894634751351534131 15196674 1 18338798901320010860 15375358 24 18040718064813932202 15375462 189 18131630071354825257 15788980 27 15936413342343465497 15961568 22 15936980763574484908 16945 1 18410855465014102696 1813 80 18271540705560145676 19489759 90 16153423943970350949 200 152 18343862212954338993 20279233 1 17821452352412486003 20645477 70 18335980874408649870 21033648 29 18114445830026487037 21065198 48 17988931015991034643 21267235 1 18339929225607664382 21641784 216 18042422273963395132 22224240 67 18342450487532548904 23402539 116 17775565342486457572 23536379 177 15841559565638082980 23557571 272 17095518474807470397 23559900 14 [...truncated...] > 382.24 11.31 1.69 0.91 4.74 0.43 0.01 0.27 0.19 -1.88 -0.02 1.1 -0.03 0.03 > 856838 > 2014 > 2 5 10 $$$$
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