MolID_203 Mrv1661301141710532D 8 7 0 0 0 0 999 V2000 0.8250 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.8250 0.0000 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 1 0 0 0 0 2 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > methylchloroform > 0.4 > 1 > 5 $$$$ MolID_330 Mrv1661301141710532D 8 7 0 0 0 0 999 V2000 0.8239 -0.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2364 -0.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0614 -0.7164 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8239 -1.4309 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 -0.0019 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5132 0.4514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8719 0.8217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6489 -0.0019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 M END > vinyltrichloride > -0.1 > 0 > 5 $$$$ MolID_12 Mrv1661301141710532D 6 5 0 0 0 0 999 V2000 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7145 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 M END > 1,1-difluorochloroethylene > -0.02 > 0 > 5 $$$$ MolID_17 Mrv1661301141710532D 15 14 0 0 0 0 999 V2000 2.4744 -1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0619 -0.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2369 -0.7155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 -0.0010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7599 -1.8425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8869 -2.1444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1889 -1.0175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -0.2621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1099 0.1081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5476 -1.1688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1889 -1.5391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5137 0.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8724 0.8226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4131 0.7135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 M END > 1-butanol > -0.02 > 0 > 5 $$$$ MolID_28 Mrv1661301141710532D 13 12 0 0 0 0 999 V2000 0.7677 1.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1802 0.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7677 0.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1802 -0.6648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0573 0.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4822 1.8911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 2.1931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0533 1.0661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9175 0.3939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9175 1.1344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0573 0.8747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 0.0497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0573 -0.7753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 9 2 1 0 0 0 0 10 2 1 0 0 0 0 11 5 1 0 0 0 0 12 5 1 0 0 0 0 13 5 1 0 0 0 0 M END > 2-butanone > -0.07 > 0 > 5 $$$$ MolID_146 Mrv1661301141710532D 11 10 0 0 0 0 999 V2000 2.4750 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -2.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > Divinylether > 0.13 > 1 > 5 $$$$ MolID_155 Mrv1661301141710532D 15 14 0 0 0 0 999 V2000 2.4738 -1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0613 -0.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2363 -0.7165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8238 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7594 -1.8435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8863 -2.1454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1883 -1.0185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7506 -0.2632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1093 0.1071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5131 0.4513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 0.8216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.8230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8262 -0.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.8270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 M END > ether > 0 > 0 > 5 $$$$ MolID_185 Mrv1661301141710532D 15 14 0 0 0 0 999 V2000 2.1231 -0.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2981 -0.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8856 -1.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8856 0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0606 0.0076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1231 -1.5319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9481 -0.7069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1231 0.1181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7106 -1.4213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3022 -0.8380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1711 -1.8338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0991 -2.2182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5749 0.4609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9336 0.8312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5980 0.5044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 M END > isobutanol > -0.17 > 0 > 5 $$$$ MolID_202 Mrv1661301141710532D 11 10 0 0 0 0 999 V2000 2.0625 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.4290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -1.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 9 5 1 0 0 0 0 10 5 1 0 0 0 0 11 5 1 0 0 0 0 M END > methylacetate > -0.13 > 0 > 5 $$$$ MolID_11 Mrv1661301141710532D 8 7 0 0 0 0 999 V2000 0.8239 -0.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2364 -0.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6489 -1.4309 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9509 -0.3039 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5219 -1.1289 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 -0.0019 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5132 0.4514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8719 0.8217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > 1,1,1,2-tetrachloroethane > 0.33 > 1 > 6 $$$$ MolID_23 Mrv1661301141710532D 18 17 0 0 0 0 999 V2000 -0.1914 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 1.4290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8933 1.8642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1528 1.8642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8672 -0.0227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6078 -0.0227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3222 1.8642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5817 1.8642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2962 -0.0227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0367 -0.0227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 M END > 1-pentanol > 0.2 > 1 > 6 $$$$ MolID_26 Mrv1661301141710532D 20 19 0 0 0 0 999 V2000 0.0667 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7811 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7811 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7811 0.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6061 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0439 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 -0.5022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6478 -1.6292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 -1.9312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2345 -1.4935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6047 -0.8522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6061 0.8458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7811 1.6708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0439 0.8458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1888 -0.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4311 0.0202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1897 0.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6758 0.5511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8563 -0.1224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3686 -0.6937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 M END > 2,2-Dimethylbutane > 1.04 > 1 > 6 $$$$ MolID_33 Mrv1661301141710532D 20 19 0 0 0 0 999 V2000 2.5747 -1.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1622 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5747 0.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3372 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9247 0.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0997 0.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8602 -1.8061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9872 -2.1081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2891 -0.9811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9872 -0.6792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3715 0.2488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5747 0.8603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7778 0.2488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6479 -1.1325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2892 -1.5028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 0.8541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5122 -0.6792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 0.8322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6148 0.4478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4837 -0.5480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 M END > 2-Methylpentane(Isohexane) > 0.97 > 1 > 6 $$$$ MolID_34 Mrv1661301141710532D 16 15 0 0 0 0 999 V2000 1.1937 2.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7812 1.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1937 0.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7812 0.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1937 -0.6729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0438 0.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9081 1.7725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6062 2.8995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 2.5975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0439 1.8408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0439 1.1003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9309 0.3858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9309 1.1263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0438 0.8666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8688 0.0416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0438 -0.7834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 9 1 1 0 0 0 0 10 2 1 0 0 0 0 11 2 1 0 0 0 0 12 3 1 0 0 0 0 13 3 1 0 0 0 0 14 6 1 0 0 0 0 15 6 1 0 0 0 0 16 6 1 0 0 0 0 M END > 2-pentanone > -0.01 > 0 > 6 $$$$ MolID_40 Mrv1661301141710532D 20 19 0 0 0 0 999 V2000 2.3748 -1.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9623 -0.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1373 -0.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7248 -1.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7248 -0.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1002 -0.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6604 -1.9669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7873 -2.2689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0893 -1.1419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6516 -0.3866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0103 -0.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5498 -1.5544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1415 -0.9711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0104 -1.9669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9384 -2.3513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4141 0.3278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7728 0.6981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1618 0.6568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7588 0.3713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7804 -0.5923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 M END > 3-methylpentane > 1.01 > 1 > 6 $$$$ MolID_68 Mrv1661301141710532D 18 17 0 0 0 0 999 V2000 0.2379 -1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9524 -0.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9524 -0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9524 0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7774 -0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1274 -0.0344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1746 -0.5574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4766 -1.6844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 -1.9864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4057 -1.5487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7760 -0.9074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7774 0.7906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9524 1.6156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1274 0.7906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3601 -0.6185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 -0.0351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3610 0.5487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6695 0.1791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 M END > amylenehydrate > 0.07 > 1 > 6 $$$$ MolID_78 Mrv1661301141710532D 12 12 0 0 0 0 999 V2000 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 1 6 4 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > benzene > 0.35 > 1 > 6 $$$$ MolID_130 Mrv1661301141710532D 18 18 0 0 0 0 999 V2000 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0847 1.9747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3442 1.9747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2525 0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8823 1.5143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8823 -0.6893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2525 -0.0480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3442 -1.1497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0847 -1.1497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 -0.0480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4533 -0.6893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4533 1.5143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 0.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 M END > cyclohexane > 0.96 > 1 > 6 $$$$ MolID_156 Mrv1661301141710532D 14 13 0 0 0 0 999 V2000 1.1884 2.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 1.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1884 0.7620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 0.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1884 -0.6670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 0.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9029 1.7784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6009 2.9054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4740 2.6034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0387 1.8467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0387 1.1062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 0.8725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8741 0.0475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 -0.7775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 9 1 1 0 0 0 0 10 2 1 0 0 0 0 11 2 1 0 0 0 0 12 6 1 0 0 0 0 13 6 1 0 0 0 0 14 6 1 0 0 0 0 M END > ethylacetate > 0 > 0 > 6 $$$$ MolID_204 Mrv1661301141710532D 18 18 0 0 0 0 999 V2000 0.6453 2.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6453 1.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3127 0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0578 -0.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2328 -0.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 0.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4703 2.0223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6453 2.8473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1797 2.0223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0898 1.5718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1252 0.5691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8858 1.3058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1726 -0.8892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7993 -0.4339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5087 -0.4339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1180 -0.8892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 0.8592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 0.2660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 M END > methylcyclopentane > 0.93 > 1 > 6 $$$$ MolID_206 Mrv1661301141710532D 40 43 0 0 0 0 999 V2000 4.6584 3.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2459 2.4061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4209 2.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0084 1.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4209 0.9771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2459 0.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6584 1.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7603 0.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5487 0.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1534 0.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9699 -0.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 -1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5767 -0.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8334 -0.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0901 -0.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4854 -1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6970 -0.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5134 0.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1182 0.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9066 0.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3729 2.7081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0709 3.8350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9440 3.5331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 3.2297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7317 2.8594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2712 2.0619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2712 1.3214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8880 0.2338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3957 1.3214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3957 2.0619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2677 0.9799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9418 0.2573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5746 -1.3513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9979 -1.8376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4755 -1.5734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1914 -1.5734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6689 -1.8376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0923 -1.3513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7251 0.2573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3992 0.9799 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 5 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 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 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 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 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > mianserin > 0.99 > 1 > 20 $$$$ MolID_207 Mrv1661301141710532D 36 39 0 0 0 0 999 V2000 1.5636 0.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8835 1.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6867 1.1929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7558 2.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9953 2.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4562 1.7103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6318 1.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 2.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 2.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0081 1.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5193 0.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3007 0.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8281 1.4694 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3578 3.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1145 3.5323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8433 3.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2666 3.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 3.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6702 4.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5155 4.8211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7363 5.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 4.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6672 4.8244 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8032 0.5639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2438 -0.5164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3241 -0.0757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4616 2.4422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1658 2.9807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8505 0.1402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0611 0.1974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 3.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 3.8744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4353 2.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4494 3.7396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 5.3603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5816 5.9027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 2 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 10 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 5 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 22 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 4 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > midazolam > 0.37 > 1 > 23 $$$$ MolID_208 Mrv1661301141710532D 28 30 0 0 0 0 999 V2000 2.1219 -2.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4074 -2.4836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4074 -1.6586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6929 -1.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6929 -0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4074 -0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4074 0.8164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1219 -0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8364 -0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5508 -0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5508 -1.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8364 -1.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1219 -1.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3355 -1.5011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8204 -0.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3355 -0.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 -0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7360 -0.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 0.8164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7094 -3.6106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8364 -3.3086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5344 -2.1817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 -1.6586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8364 0.8164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4197 -2.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5488 -1.2209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5488 -0.4463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4505 -0.0086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 3 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 10 16 1 0 0 0 0 5 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 20 1 1 0 0 0 0 21 1 1 0 0 0 0 22 1 1 0 0 0 0 23 4 1 0 0 0 0 24 9 1 0 0 0 0 25 12 1 0 0 0 0 26 15 1 0 0 0 0 27 15 1 0 0 0 0 28 18 1 0 0 0 0 M END > miloxacin > -0.92 > 0 > 19 $$$$ MolID_209 Mrv1661301141710532D 39 42 0 0 0 0 999 V2000 4.6455 3.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2330 2.3969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4080 2.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9955 1.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4080 0.9679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2330 0.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6455 1.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7473 0.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5357 0.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1405 0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9569 -0.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1685 -1.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5638 -0.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8205 -0.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0772 -0.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8936 0.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1052 0.5661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5005 0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6841 -0.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4724 -1.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3599 2.6988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0580 3.8258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9310 3.5238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3600 3.2205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7187 2.8502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2582 2.0526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2582 1.3121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 0.2246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3827 1.3121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3827 2.0526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2547 0.9706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9288 0.2481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5617 -1.3605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 -1.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 -1.5827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1784 -1.5827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 0.2481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0793 -1.3605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6560 -1.8469 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 5 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 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 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 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 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > mirtazapine > 0.53 > 1 > 20 $$$$ MolID_210 Mrv1661301141710532D 40 44 0 0 0 0 999 V2000 5.2177 2.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9008 1.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0535 1.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3427 1.5886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7639 0.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2853 -0.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1098 -0.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4195 0.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9886 -1.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1703 -1.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5811 -0.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6071 -0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2971 0.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8549 1.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6001 2.0304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 1.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8959 0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0510 -0.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 -1.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6294 -1.6093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7671 -2.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0344 2.1065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6046 -0.8372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2347 0.7028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0897 -1.8298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7161 -1.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5058 -1.7758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2848 -1.0072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9924 -0.6399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4862 0.7930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4004 1.8644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9865 2.5799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1157 0.4869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2343 -0.4472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4597 -0.9144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2579 -1.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7559 -2.0347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9550 -2.5591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9048 -3.2333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -2.2837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 1 0 0 0 0 3 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 2 8 4 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 11 17 1 0 0 0 0 5 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 10 20 1 0 0 0 0 20 21 1 0 0 0 0 1 22 1 0 0 0 0 7 23 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 27 1 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 31 1 0 0 0 0 15 32 1 0 0 0 0 16 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 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > Morphine > -0.65 > 0 > 21 $$$$ MolID_212 Mrv1661301141710532D 18 18 0 0 0 0 999 V2000 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 -1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 4 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 3 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 M END > m-xylene > 0.28 > 1 > 8 $$$$ MolID_213 Mrv1661301141710532D 25 26 0 0 0 0 999 V2000 0.7145 5.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 2.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 2.1965 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 2.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 2.9812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 1.5291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 1.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4884 0.9479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 2.3690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 6.7661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 5.9411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 4.2911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.2911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 5.9411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 3.2361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 0.7754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3088 1.0341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8541 3.0365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1595 2.4553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 1 6 4 0 0 0 0 4 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 12 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 1 1 0 0 0 0 17 2 1 0 0 0 0 18 3 1 0 0 0 0 19 5 1 0 0 0 0 20 6 1 0 0 0 0 21 8 1 0 0 0 0 22 12 1 0 0 0 0 23 14 1 0 0 0 0 24 15 1 0 0 0 0 25 15 1 0 0 0 0 M END > N-(4-phenylthiazol-2-yl)-guanidine > -0.18 > 0 > 15 $$$$ MolID_214 Mrv1661301141710532D 25 25 0 0 0 0 999 V2000 -0.7170 3.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0026 3.2981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 3.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0026 2.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 2.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 1.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4264 0.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4264 -0.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 -0.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0026 -0.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0026 0.8231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3045 4.4251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4315 4.1231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1295 2.9962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1244 2.9962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4264 4.1231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2994 4.4251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8262 2.4252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4559 1.7838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5355 2.1086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1652 2.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1408 1.2356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1408 -0.4144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 -1.2394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -0.4144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 M END > N,N-dimethylpyridine-2-ethylamine > -0.06 > 0 > 11 $$$$ MolID_215 Mrv1661301141710532D 29 30 0 0 0 0 999 V2000 0.7150 1.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 0.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 -0.0003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7139 -0.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7139 -1.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 -1.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 -2.4753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 -1.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 -0.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4295 -0.0003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1439 -0.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1439 -1.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4295 -1.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8584 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4284 -1.6503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4284 -2.4753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1429 -1.2378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1275 0.5227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4295 1.6497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3025 1.9517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4528 1.5140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8231 0.8727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4284 -0.0003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8584 -1.6503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4295 -2.4753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -0.7148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5729 0.4122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4459 0.7142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1429 -2.8878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 3 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 11 14 1 0 0 0 0 5 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 18 1 1 0 0 0 0 19 1 1 0 0 0 0 20 1 1 0 0 0 0 21 2 1 0 0 0 0 22 2 1 0 0 0 0 23 4 1 0 0 0 0 24 12 1 0 0 0 0 25 13 1 0 0 0 0 26 14 1 0 0 0 0 27 14 1 0 0 0 0 28 14 1 0 0 0 0 29 16 1 0 0 0 0 M END > nalidixicacid > -0.66 > 0 > 17 $$$$ MolID_216 Mrv1661301141710532D 85 88 0 0 0 0 999 V2000 1.3770 -4.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 -4.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1395 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6855 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 -4.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6855 -5.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1395 -5.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 -6.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 -3.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3770 -3.4105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1395 -2.6960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 -1.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1395 -1.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6855 -1.2671 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 -1.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6855 -2.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 -3.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9230 -3.4105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3355 -2.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9230 -1.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3770 -1.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 -1.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3770 -0.5526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 -0.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1395 0.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6855 0.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 0.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6855 1.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1395 1.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 0.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3770 0.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 0.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6145 0.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0270 -0.5526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0270 0.8763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6145 1.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3289 2.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 1.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2020 2.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7895 -2.6960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3770 -5.6644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2020 -4.8394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3770 -4.0144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5105 -4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8125 -5.2519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 -6.2684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1395 -6.9828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2730 -3.4105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2730 -1.9815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9645 -1.2671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2730 -0.5526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5105 -2.6960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8125 -3.8230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6852 -3.7262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1605 -2.6960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3355 -1.2671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2020 -1.9815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6019 -1.1238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 -0.6351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1839 -0.0223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 0.2599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2730 0.8763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4980 0.0186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2158 -0.4701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6495 1.4900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9170 0.9761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 2.3769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0165 2.3465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8287 2.0442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1874 2.4144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9645 1.5908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1738 0.6628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 1.6732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0221 0.4648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8520 0.8763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7414 1.2888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0434 2.4158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9164 2.7178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6046 0.7491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7249 1.1686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0994 1.9788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3596 3.1151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6943 2.9556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3781 2.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5039 -3.1085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 12 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 25 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 23 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 21 40 1 0 0 0 0 41 1 1 0 0 0 0 42 1 1 0 0 0 0 43 1 1 0 0 0 0 44 4 1 0 0 0 0 45 5 1 0 0 0 0 46 6 1 0 0 0 0 47 8 1 0 0 0 0 48 11 1 0 0 0 0 49 12 1 0 0 0 0 50 13 1 0 0 0 0 51 13 1 0 0 0 0 52 16 1 0 0 0 0 53 17 1 0 0 0 0 54 18 1 0 0 0 0 55 19 1 0 0 0 0 56 20 1 0 0 0 0 57 21 1 0 0 0 0 58 22 1 0 0 0 0 59 22 1 0 0 0 0 60 24 1 0 0 0 0 61 24 1 0 0 0 0 62 25 1 0 0 0 0 63 26 1 0 0 0 0 64 26 1 0 0 0 0 65 27 1 0 0 0 0 66 27 1 0 0 0 0 67 28 1 0 0 0 0 68 28 1 0 0 0 0 69 29 1 0 0 0 0 70 29 1 0 0 0 0 71 30 1 0 0 0 0 72 31 1 0 0 0 0 73 31 1 0 0 0 0 74 32 1 0 0 0 0 75 35 1 0 0 0 0 76 37 1 0 0 0 0 77 37 1 0 0 0 0 78 37 1 0 0 0 0 79 38 1 0 0 0 0 80 38 1 0 0 0 0 81 38 1 0 0 0 0 82 39 1 0 0 0 0 83 39 1 0 0 0 0 84 39 1 0 0 0 0 85 40 1 0 0 0 0 M END > nelfinavir > -0.93 > 0 > 40 $$$$ MolID_217 Mrv1661301141710532D 34 37 0 0 0 0 999 V2000 0.7877 -2.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9713 -1.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3665 -1.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5501 -0.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3384 -0.3427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9432 -0.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6865 -0.5459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4298 -0.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6134 -1.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4017 -1.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0065 -1.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8229 -0.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0346 -0.3427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6865 0.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2740 0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0990 0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 -1.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2740 -2.3532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0990 -2.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4570 -3.0965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 -2.5721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 -3.5599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 -2.9392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4218 -1.6333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0547 -0.0247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5853 -2.7556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7949 -1.6333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4277 -0.0247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4834 0.0656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9038 1.7308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4504 0.9456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9226 0.9456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4693 1.7308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5607 -3.1267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 16 1 0 0 0 0 6 17 4 0 0 0 0 2 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 9 19 1 0 0 0 0 19 20 2 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 12 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 16 32 1 0 0 0 0 16 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > Nevirapine > 0 > 0 > 20 $$$$ MolID_218 Mrv1661301141710532D 20 19 0 0 0 0 999 V2000 -0.1914 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 1.4290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8933 1.8642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1528 1.8642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8672 -0.0227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6078 -0.0227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3222 1.8642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5817 1.8642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2962 -0.0227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0367 -0.0227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 1.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 1.8415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 M END > n-hexane > 0.78 > 1 > 6 $$$$ MolID_219 Mrv1661301141710532D 26 27 0 0 0 0 999 V2000 2.2742 -1.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4896 -1.7408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2346 -2.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4096 -2.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1547 -1.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 -1.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 -0.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1077 -0.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1077 0.8066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 1.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5366 0.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5366 -0.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5291 -2.2705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0588 -1.2309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0192 -0.7013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3494 -3.3424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9761 -2.8871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3319 -2.8871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2948 -3.3424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4184 -1.1474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6578 -1.8841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5572 -0.8814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6068 -0.4309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 2.0441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2511 1.2191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3229 0.2314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 8 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > nicotine > 0.38 > 1 > 12 $$$$ MolID_220 Mrv1661301141710532D 58 61 0 0 0 0 999 V2000 -0.6778 -0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 -0.0234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 0.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7742 1.0565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2592 0.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7742 -0.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 -1.0630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 1.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 1.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9092 0.3891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 -0.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 -0.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7342 0.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1467 -0.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9717 -0.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3842 -1.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9717 -1.7543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2092 -1.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6217 -0.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4467 -0.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4467 -1.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6217 -1.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6842 -1.0399 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 1.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4771 2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7321 3.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5391 3.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0911 2.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8361 2.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1627 0.1591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3453 -0.9933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1929 -1.1758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3720 1.5431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8274 0.9164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0842 0.3891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1264 1.7227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 1.5569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5446 1.9272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5446 -1.1490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 -0.7787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3648 -1.0912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9380 -1.1062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4234 0.8424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7821 1.2127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 -0.7787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0987 -1.1490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6609 0.1280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0196 0.4982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2092 0.3891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 0.3891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.4688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2092 -2.4688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 2.2827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1801 3.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 4.1950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8981 2.9688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2841 2.6258 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 21 24 1 0 0 0 0 4 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 25 30 4 0 0 0 0 31 1 1 0 0 0 0 32 1 1 0 0 0 0 33 1 1 0 0 0 0 34 3 1 0 0 0 0 35 3 1 0 0 0 0 36 8 1 0 0 0 0 37 8 1 0 0 0 0 38 9 1 0 0 0 0 39 9 1 0 0 0 0 40 11 1 0 0 0 0 41 11 1 0 0 0 0 42 12 1 0 0 0 0 43 12 1 0 0 0 0 44 13 1 0 0 0 0 45 13 1 0 0 0 0 46 14 1 0 0 0 0 47 14 1 0 0 0 0 48 15 1 0 0 0 0 49 15 1 0 0 0 0 50 19 1 0 0 0 0 51 20 1 0 0 0 0 52 22 1 0 0 0 0 53 23 1 0 0 0 0 54 26 1 0 0 0 0 55 27 1 0 0 0 0 56 28 1 0 0 0 0 57 29 1 0 0 0 0 58 30 1 0 0 0 0 M END > N-methylspiroperidol > 0.46 > 1 > 30 $$$$ MolID_221 Mrv1661301141710532D 29 28 0 0 0 0 999 V2000 2.9980 2.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 2.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 2.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 2.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 2.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 2.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 2.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 2.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7138 2.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 3.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 2.9690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5855 1.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3422 1.4068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0828 1.4068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7972 3.2938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0567 3.2938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7712 1.4068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5117 1.4068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2262 3.2938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4857 3.2938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2001 1.4068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9406 1.4068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6551 3.2938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9146 3.2938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6291 1.4068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3696 1.4068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1263 1.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4283 2.9690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3013 3.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 M END > n-nonane > 0.52 > 1 > 9 $$$$ MolID_222 Mrv1661301141710532D 37 39 0 0 0 0 999 V2000 -3.5704 1.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8559 1.6327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1414 1.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 1.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 1.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 1.6327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7164 1.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7164 0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 1.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 1.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 2.4577 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7164 2.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 2.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 2.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 3.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 4.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7164 3.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 4.1077 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9829 1.9347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2849 0.8077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1579 0.5057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8559 2.4577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5117 0.4830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7712 0.4830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0567 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7972 2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0828 0.4830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3422 0.4830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -0.8423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 -0.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 1.6327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5003 3.1151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 4.9327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 4.1077 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 6 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 17 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > norchlorpromazine > 1.38 > 1 > 20 $$$$ MolID_223 Mrv1661301141710532D 31 33 0 0 0 0 999 V2000 3.6750 2.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3170 1.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8314 0.6234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5127 1.0849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8677 1.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8677 2.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 2.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4387 2.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4387 1.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2757 2.8367 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5127 2.9386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3170 2.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8314 3.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 3.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5408 3.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3572 4.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9619 5.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7503 5.1084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9339 4.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4183 1.6538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4183 2.3697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.2805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 3.6617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2757 1.1867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 0.3617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 3.1774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5688 5.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7784 6.1559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3551 5.6695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7222 4.0609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 8 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 1 13 1 0 0 0 0 13 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 21 1 1 0 0 0 0 22 1 1 0 0 0 0 23 4 1 0 0 0 0 24 7 1 0 0 0 0 25 9 1 0 0 0 0 26 10 1 0 0 0 0 27 16 1 0 0 0 0 28 17 1 0 0 0 0 29 18 1 0 0 0 0 30 19 1 0 0 0 0 31 20 1 0 0 0 0 M END > norclobazam > 0.35 > 1 > 20 $$$$ MolID_224 Mrv1661301141710532D 30 32 0 0 0 0 999 V2000 3.6732 2.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3152 1.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8296 0.6257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5109 1.0871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8659 1.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8659 2.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 2.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4370 2.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4370 1.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 1.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2775 2.8390 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5109 2.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3152 2.7573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3273 3.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5390 3.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3554 4.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9602 5.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7485 5.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9321 4.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4165 1.6560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4165 2.3720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3273 0.2828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 3.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2775 1.1890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 0.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7020 3.1796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 5.0359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7766 6.1581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3533 5.6718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7205 4.0632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 8 11 1 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 1 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 20 1 1 0 0 0 0 21 1 1 0 0 0 0 22 4 1 0 0 0 0 23 7 1 0 0 0 0 24 9 1 0 0 0 0 25 10 1 0 0 0 0 26 15 1 0 0 0 0 27 16 1 0 0 0 0 28 17 1 0 0 0 0 29 18 1 0 0 0 0 30 19 1 0 0 0 0 M END > nordiazepam > 0.52 > 1 > 19 $$$$ MolID_225 Mrv1661301141710532D 23 24 0 0 0 0 999 V2000 0.6228 -1.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2902 -1.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0353 -2.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2103 -2.5832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0447 -1.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5202 -3.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3407 -3.1644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8256 -3.8318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 -4.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6696 -4.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1846 -4.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0101 -0.5852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2355 -0.5852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1027 -1.9418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8633 -1.2051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6607 -3.3183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5389 -2.9286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6178 -1.2051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8571 -1.9418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6762 -2.4107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 -5.2529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 -5.4254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -4.4972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 M END > nornicotine > 0.32 > 1 > 11 $$$$ MolID_226 Mrv1661301141710532D 48 51 0 0 0 0 999 V2000 5.6854 0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9710 1.1825 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2565 0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5420 1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8275 0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8275 -0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5420 -0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2565 -0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1131 -0.4675 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3986 -0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6841 -0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0303 -0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0303 0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6841 1.1825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3986 0.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1131 1.1825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1131 2.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3986 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3986 3.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6841 3.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6841 4.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3986 4.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1131 4.4825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1131 3.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2729 0.0555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3999 0.3575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0979 1.4844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5420 2.0075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5420 -1.2925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9710 -0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6841 -1.2925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7448 -0.4675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7448 1.1825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6841 2.0075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9367 2.0554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5664 2.6967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3986 1.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1131 2.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6841 2.8325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0911 3.9396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0911 3.3753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5134 5.2896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0248 4.9783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0086 5.4504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4899 5.7149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8275 4.8950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8883 3.3753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8883 3.9396 0.0000 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 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 15 16 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 19 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 4 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 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 20 40 1 0 0 0 0 20 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 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 M END > northioridazine > 0.76 > 1 > 24 $$$$ MolID_227 Mrv1661301141710532D 68 69 0 0 0 0 999 V2000 -0.7777 -2.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3652 -2.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4598 -2.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7777 -3.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0632 -4.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6513 -3.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3658 -4.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0802 -3.6849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7947 -4.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5092 -3.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2236 -4.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9381 -3.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6526 -4.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6526 -4.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9381 -5.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2236 -4.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 -5.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 -6.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 -3.6849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0815 -4.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1902 -4.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6027 -5.1138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4921 -3.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2066 -3.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9211 -3.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9211 -2.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2066 -2.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4921 -2.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6355 -2.0349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3500 -2.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6355 -3.6849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3500 -3.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0456 -2.2020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4619 -1.4937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3216 -1.6357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0473 -3.6849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1971 -3.3407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2266 -2.6658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 -2.1952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4334 -4.8346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3071 -4.8346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6513 -4.5099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0032 -3.1826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5090 -4.9098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9977 -4.6277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4373 -2.9411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8296 -4.9216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5177 -4.4946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8794 -2.9476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 -2.9476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9381 -2.8599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9381 -6.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8036 -5.6324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5421 -6.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 -6.9849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1921 -6.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6690 -4.8118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7960 -4.5099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4940 -3.3829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2066 -4.5099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2066 -1.2099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2066 -2.8599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3500 -1.6224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0645 -2.0349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0645 -2.8599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9820 -3.8027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4933 -4.0848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6355 -2.8599 0.0000 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 1 0 0 0 0 4 21 1 0 0 0 0 21 22 3 0 0 0 0 4 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 23 28 4 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 25 31 1 0 0 0 0 31 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 36 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 12 51 1 0 0 0 0 15 52 1 0 0 0 0 16 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 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 24 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 M END > norverapamil > -0.64 > 0 > 32 $$$$ MolID_228 Mrv1661301141710532D 22 22 0 0 0 0 999 V2000 0.4623 2.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1801 1.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 1.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4249 0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1394 1.2768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4249 0.0393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -1.1982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 0.0393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 1.2768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2407 1.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 2.4019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7445 3.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 2.9662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6102 2.1454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4816 1.4161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1394 -0.3732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 -0.3732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8312 1.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0630 1.9760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4646 2.1884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 3 12 1 0 0 0 0 13 1 1 0 0 0 0 14 1 1 0 0 0 0 15 1 1 0 0 0 0 16 2 1 0 0 0 0 17 2 1 0 0 0 0 18 6 1 0 0 0 0 19 9 1 0 0 0 0 20 12 1 0 0 0 0 21 12 1 0 0 0 0 22 12 1 0 0 0 0 M END > NSC30403 > -0.22 > 0 > 12 $$$$ MolID_229 Mrv1661301141710532D 26 25 0 0 0 0 999 V2000 1.0461 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9040 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 2.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4586 0.7144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1308 2.5786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 2.5786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1048 0.6917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8453 0.6917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5598 2.5786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8192 2.5786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5337 0.6917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2742 0.6917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9887 2.5786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2482 2.5786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9626 0.6917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7032 0.6917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4599 1.1269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 2.2539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6349 2.5559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 M END > octane > 0.69 > 1 > 8 $$$$ MolID_230 Mrv1661301141710532D 42 45 0 0 0 0 999 V2000 1.6233 3.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9895 3.1660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 3.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1791 2.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7220 1.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0882 0.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9132 0.9575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 0.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2203 0.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8313 0.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6567 -0.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8711 -1.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2601 -0.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5209 -0.8543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7736 -0.5047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5811 0.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7586 0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4429 -0.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6407 -0.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0702 -0.9357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8986 1.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5324 2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 4.2715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 4.6445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8840 3.5390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5295 3.5222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 3.9325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8913 1.9579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9384 2.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3949 1.3766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6169 0.2679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2677 -1.3448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6966 -1.8487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5301 -1.6792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3276 1.0658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4481 0.2098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1615 -0.7850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 -1.3947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0797 1.8399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2216 0.9808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1733 3.2220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7102 2.5475 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 6 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 15 20 4 0 0 0 0 5 21 1 0 0 0 0 21 22 1 0 0 0 0 2 22 1 0 0 0 0 23 1 1 0 0 0 0 24 1 1 0 0 0 0 25 1 1 0 0 0 0 26 3 1 0 0 0 0 27 3 1 0 0 0 0 28 4 1 0 0 0 0 29 4 1 0 0 0 0 30 9 1 0 0 0 0 31 10 1 0 0 0 0 32 11 1 0 0 0 0 33 12 1 0 0 0 0 34 14 1 0 0 0 0 35 17 1 0 0 0 0 36 19 1 0 0 0 0 37 19 1 0 0 0 0 38 19 1 0 0 0 0 39 21 1 0 0 0 0 40 21 1 0 0 0 0 41 22 1 0 0 0 0 42 22 1 0 0 0 0 M END > Olanzapine > 0.78 > 1 > 22 $$$$ MolID_231 Mrv1661301141710532D 43 45 0 0 0 0 999 V2000 -5.2066 -1.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3816 -1.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9691 -0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1441 -0.7202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7316 -1.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1441 -2.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9691 -2.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3816 -2.8636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2066 -2.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7316 -2.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9066 -1.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4941 -0.7202 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9066 -0.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 -1.3876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6005 -1.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6005 -0.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 -0.0527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3149 0.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0294 -0.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0294 -1.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3149 -1.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7439 0.1048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7439 0.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2066 -0.6096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0316 -1.4346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2066 -2.2596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3816 -0.0057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9688 -2.5479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7899 -3.4469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8909 -3.6258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4461 -3.2761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3191 -3.5781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0171 -2.4511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8586 -2.2582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2173 -1.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4391 0.7319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3149 0.9298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7439 -1.5452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3149 -2.3702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5689 0.9298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7439 1.7548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9189 0.9298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 14 18 4 0 0 0 0 17 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 16 22 4 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 25 1 1 0 0 0 0 26 1 1 0 0 0 0 27 1 1 0 0 0 0 28 3 1 0 0 0 0 29 9 1 0 0 0 0 30 9 1 0 0 0 0 31 9 1 0 0 0 0 32 10 1 0 0 0 0 33 10 1 0 0 0 0 34 10 1 0 0 0 0 35 11 1 0 0 0 0 36 11 1 0 0 0 0 37 18 1 0 0 0 0 38 19 1 0 0 0 0 39 21 1 0 0 0 0 40 22 1 0 0 0 0 41 24 1 0 0 0 0 42 24 1 0 0 0 0 43 24 1 0 0 0 0 M END > omeprazole > -0.82 > 0 > 24 $$$$ MolID_232 Mrv1661301141710532D 33 36 0 0 0 0 999 V2000 -1.7245 -1.3081 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9362 -1.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 -1.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4570 -1.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6405 -0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0358 -0.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7526 -0.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3838 -0.2206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1271 -0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3107 -1.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0991 -1.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7038 -1.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5203 -0.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7319 -0.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7963 -2.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9713 -2.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7164 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3838 -3.2974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0513 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5150 -2.4304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3573 0.3006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2826 -2.4304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4922 -1.3081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 0.3006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5483 0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6081 -2.1752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3293 -1.2846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0961 -2.6692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1433 -3.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3838 -4.1224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3469 -3.5827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7919 -3.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 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 26 1 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 17 30 1 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 > Org30526 > 0.39 > 1 > 19 $$$$ MolID_233 Mrv1661301141710532D 36 39 0 0 0 0 999 V2000 3.7696 3.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7696 2.2182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1022 1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3571 0.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1821 0.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4371 1.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6965 0.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5129 -0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1177 -1.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9060 -0.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0896 -0.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4849 0.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8780 0.2289 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7696 -0.8586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0263 -0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4216 -1.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 -0.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4496 -0.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0544 0.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8428 0.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5946 3.0432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7696 3.8682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9446 3.0432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5291 2.3268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2897 1.5901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7151 0.2054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9939 1.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1777 2.0968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7327 2.5035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9341 -1.8661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5108 -1.3797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0736 1.1248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6051 -1.8661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0285 -1.3797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6613 0.2289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8708 1.3512 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 11 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 4 20 1 0 0 0 0 15 20 4 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 12 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > org5222 > 1.03 > 1 > 20 $$$$ MolID_234 Mrv1661301141710532D 37 37 0 0 0 0 999 V2000 1.0883 -3.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8028 -3.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5172 -3.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2317 -3.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9462 -3.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6606 -3.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3751 -3.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9054 -2.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6233 -1.8350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7179 -2.7535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0001 -3.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8125 -3.6720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4698 -4.1608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6573 -4.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 -4.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8448 -2.6103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0324 -2.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5008 -2.5278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3738 -2.8298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6758 -3.9567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4325 -4.3920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 -4.3920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -2.5050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 -2.5050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8614 -4.3920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -4.3920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -2.7691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9462 -4.0673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8039 -4.4672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2926 -4.1851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2482 -2.1215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7519 -4.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4449 -2.0441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7490 -1.7908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 -1.9938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5697 -2.0705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6157 -3.3369 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 18 1 1 0 0 0 0 19 1 1 0 0 0 0 20 1 1 0 0 0 0 21 2 1 0 0 0 0 22 2 1 0 0 0 0 23 3 1 0 0 0 0 24 3 1 0 0 0 0 25 4 1 0 0 0 0 26 4 1 0 0 0 0 27 5 1 0 0 0 0 28 5 1 0 0 0 0 29 6 1 0 0 0 0 30 6 1 0 0 0 0 31 10 1 0 0 0 0 32 13 1 0 0 0 0 33 16 1 0 0 0 0 34 16 1 0 0 0 0 35 17 1 0 0 0 0 36 17 1 0 0 0 0 37 17 1 0 0 0 0 M END > ortal > 0.36 > 1 > 17 $$$$ MolID_235 Mrv1661301141710532D 31 33 0 0 0 0 999 V2000 2.9942 3.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7825 2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9661 2.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3613 1.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5730 1.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 2.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5449 0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3492 0.4799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7072 -0.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3492 -1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8636 -1.6517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5449 -1.1903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8999 -0.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8999 0.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 0.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 0.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 -0.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 -1.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7565 0.5616 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5322 -0.2634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8106 3.8808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3873 3.3944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7545 1.7858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9682 1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6011 2.7585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1461 -0.9619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3613 -1.9946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8162 1.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7565 -1.0884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 -1.9134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2428 0.1558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 1 6 4 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 7 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 16 19 1 0 0 0 0 9 20 1 0 0 0 0 21 1 1 0 0 0 0 22 2 1 0 0 0 0 23 3 1 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 26 9 1 0 0 0 0 27 12 1 0 0 0 0 28 15 1 0 0 0 0 29 17 1 0 0 0 0 30 18 1 0 0 0 0 31 20 1 0 0 0 0 M END > oxazepam > 0.6 > 1 > 20 $$$$ MolID_236 Mrv1661301141710532D 7 7 0 0 0 0 999 V2000 0.2349 0.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6474 0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1776 0.1724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6882 1.5761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2185 1.5761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0176 -0.5649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 0.2204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 M END > oxirane > 0.01 > 1 > 3 $$$$ MolID_237 Mrv1661301141710532D 18 18 0 0 0 0 999 V2000 0.7126 2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4271 0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4271 0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0018 0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0018 0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7163 1.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5376 2.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 2.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1124 2.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1416 1.2667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1416 -0.3833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -1.2083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7163 -0.3833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3038 1.9812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4308 1.6792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1288 0.5523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 M END > o-xylene > 0.39 > 1 > 8 $$$$ MolID_238 Mrv1661301141710532D 58 62 0 0 0 0 999 V2000 1.1254 -1.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3184 -1.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2336 -2.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0406 -1.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5926 -2.5716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2956 -1.1739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1025 -1.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3575 -0.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8054 0.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9985 0.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7435 -0.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0634 -0.7323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4464 0.8369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0213 -2.9147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8283 -3.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0832 -3.8708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8902 -4.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1451 -4.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5931 -5.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7861 -5.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5312 -4.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8480 -6.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3631 -6.8921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8480 -7.5596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6326 -7.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6326 -6.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 -6.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0616 -6.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0616 -7.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 -7.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7761 -7.7171 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9538 -2.4954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9323 -1.8600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 -0.8815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8710 -1.3025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3207 -1.7980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0016 0.2977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1556 -0.4266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6811 1.2109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3854 0.9821 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1915 0.0523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2749 1.6439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7472 -3.2148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1969 -3.7103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6521 -3.0430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2762 -3.6993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6586 -3.7422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1083 -3.2467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7893 -5.3424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9432 -4.6181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 -6.0531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0384 -5.2397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 -5.7764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2825 -4.3477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3381 -4.6554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8906 -5.4464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7761 -6.0671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 -8.5421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 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 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 10 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 22 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 25 30 4 0 0 0 0 29 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 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 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > paliperidone > -0.67 > 0 > 31 $$$$ MolID_239 Mrv1661301141710532D 20 20 0 0 0 0 999 V2000 0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 7 9 4 0 0 0 0 9 10 4 0 0 0 0 4 10 4 0 0 0 0 2 11 2 0 0 0 0 12 1 1 0 0 0 0 13 1 1 0 0 0 0 14 1 1 0 0 0 0 15 3 1 0 0 0 0 16 5 1 0 0 0 0 17 6 1 0 0 0 0 18 8 1 0 0 0 0 19 9 1 0 0 0 0 20 10 1 0 0 0 0 M END > Paracetamol > -0.34 > 0 > 11 $$$$ MolID_240 Mrv1661301141710532D 21 22 0 0 0 0 999 V2000 -0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3862 1.0091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6534 1.5388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 0.4992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -0.6979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 -0.5874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 0.5396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 0.8416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 2 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 12 1 0 0 0 0 9 13 1 0 0 0 0 14 1 1 0 0 0 0 15 1 1 0 0 0 0 16 1 1 0 0 0 0 17 3 1 0 0 0 0 18 12 1 0 0 0 0 19 13 1 0 0 0 0 20 13 1 0 0 0 0 21 13 1 0 0 0 0 M END > paraxanthine > 0.07 > 1 > 13 $$$$ MolID_241 Mrv1661301141710532D 55 58 0 0 0 0 999 V2000 1.9098 1.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7348 1.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1473 0.4364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7348 -0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9098 -0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4973 0.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0124 -0.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2673 -1.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2278 0.0239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2278 0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0124 1.1038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2673 1.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7153 2.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9702 3.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7772 3.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3293 2.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0743 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0322 4.2423 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.9723 0.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 1.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2098 1.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6223 1.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2098 2.5798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4473 1.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8598 2.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6848 2.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0973 1.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6848 1.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8598 1.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9223 1.8653 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3223 0.4364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3645 1.7700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4241 1.6042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7828 1.9745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7828 -1.1017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4241 -0.7314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6030 -1.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1762 -1.0589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 -0.4610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1339 1.5904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5892 0.9637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0917 2.3300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4182 3.8992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1362 3.0161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5223 2.6731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0203 -0.3872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6616 -0.0170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 1.9745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6955 1.6042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2578 0.3272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8991 0.6975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4473 3.2943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0973 3.2943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0973 0.4364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4473 0.4364 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 15 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 24 29 4 0 0 0 0 27 30 1 0 0 0 0 31 1 1 0 0 0 0 32 1 1 0 0 0 0 33 2 1 0 0 0 0 34 2 1 0 0 0 0 35 4 1 0 0 0 0 36 4 1 0 0 0 0 37 5 1 0 0 0 0 38 5 1 0 0 0 0 39 9 1 0 0 0 0 40 10 1 0 0 0 0 41 10 1 0 0 0 0 42 13 1 0 0 0 0 43 14 1 0 0 0 0 44 16 1 0 0 0 0 45 17 1 0 0 0 0 46 19 1 0 0 0 0 47 19 1 0 0 0 0 48 20 1 0 0 0 0 49 20 1 0 0 0 0 50 21 1 0 0 0 0 51 21 1 0 0 0 0 52 25 1 0 0 0 0 53 26 1 0 0 0 0 54 28 1 0 0 0 0 55 29 1 0 0 0 0 M END > p-bromospiperone > 0.07 > 1 > 30 $$$$ MolID_242 Mrv1661301141710532D 17 16 0 0 0 0 999 V2000 2.4745 -1.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 -0.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 -0.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8245 -0.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 -0.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 -1.8423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8870 -2.1443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1890 -1.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7513 -0.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1100 0.1082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5477 -1.1687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 -1.5390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5138 0.4524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8725 0.8227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 0.8241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8255 -0.0009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 -0.8259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 M END > Pentane > 0.63 > 1 > 5 $$$$ MolID_243 Mrv1661301141710532D 48 50 0 0 0 0 999 V2000 1.6124 -0.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 -1.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2303 -2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0532 -2.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5932 -1.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 -0.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9104 -0.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0875 -0.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4526 -0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3934 -1.5517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1310 -1.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8198 -1.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7711 -0.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4599 -0.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0335 -0.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1706 0.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2171 -0.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9593 -0.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 -1.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3354 -1.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6424 -0.0208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2140 -1.4687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4331 -0.8205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0876 -0.2299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0432 -0.8936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 -2.8746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0764 -2.8572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6998 -2.5449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 0.7196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 0.4072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1808 -1.1165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5321 0.0923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5442 -2.6353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8049 -2.6791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5574 -1.8368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0059 0.4992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1488 0.2643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9139 -0.8785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 0.5497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 0.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 -0.1132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9535 0.4767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4308 1.5198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3877 0.9972 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8114 0.4489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7607 -1.6666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3946 -2.5919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 0.0125 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 7 16 1 0 0 0 0 6 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 5 20 4 0 0 0 0 18 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 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 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 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 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 M END > pentazocine > 0.51 > 1 > 21 $$$$ MolID_244 Mrv1661301141710532D 34 34 0 0 0 0 999 V2000 0.4069 4.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1248 3.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 2.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3729 1.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4396 1.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9032 1.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6177 0.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3322 1.2544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6177 0.0169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9032 -0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9032 -1.2206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1887 0.0169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1887 0.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5257 1.2544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4335 1.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 2.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 3.7867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6891 4.8441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3683 4.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6656 3.5302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5370 2.8009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0037 3.4093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1574 2.5183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 1.1111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8205 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2364 1.9566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1354 1.2998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3322 -0.3956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5257 -0.3956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0953 1.3937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2239 2.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9554 2.4768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7437 3.2359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6781 1.9858 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 17 1 1 0 0 0 0 18 1 1 0 0 0 0 19 1 1 0 0 0 0 20 2 1 0 0 0 0 21 2 1 0 0 0 0 22 3 1 0 0 0 0 23 3 1 0 0 0 0 24 4 1 0 0 0 0 25 5 1 0 0 0 0 26 5 1 0 0 0 0 27 5 1 0 0 0 0 28 9 1 0 0 0 0 29 12 1 0 0 0 0 30 15 1 0 0 0 0 31 15 1 0 0 0 0 32 16 1 0 0 0 0 33 16 1 0 0 0 0 34 16 1 0 0 0 0 M END > pentobarbital > 0.08 > 1 > 16 $$$$ MolID_245 Mrv1661301141710532D 23 22 0 0 0 0 999 V2000 1.0171 1.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7316 1.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4461 1.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1606 1.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 1.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5895 1.8108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3040 1.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0184 1.8108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3040 0.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 2.1128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3027 0.9858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4296 0.6838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1019 2.5481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3614 2.5481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0758 0.6611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8163 0.6611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5308 2.5481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7903 2.5481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5048 0.6611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2453 0.6611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4790 0.5733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3040 -0.2517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1290 0.5733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 1 1 0 0 0 0 11 1 1 0 0 0 0 12 1 1 0 0 0 0 13 2 1 0 0 0 0 14 2 1 0 0 0 0 15 3 1 0 0 0 0 16 3 1 0 0 0 0 17 4 1 0 0 0 0 18 4 1 0 0 0 0 19 5 1 0 0 0 0 20 5 1 0 0 0 0 21 9 1 0 0 0 0 22 9 1 0 0 0 0 23 9 1 0 0 0 0 M END > pentylacetate > 0.4 > 1 > 9 $$$$ MolID_246 Mrv1661301141710532D 20 21 0 0 0 0 999 V2000 3.5471 1.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1891 1.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3848 0.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7398 1.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9552 1.1337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4703 1.8011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9552 2.4685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7398 2.2136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3848 2.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1891 2.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2904 1.4431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2904 2.1591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3727 0.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9324 0.6998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8704 0.2292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5684 0.0699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5684 3.5323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8704 3.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9324 2.9024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3727 3.3487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 M END > pentylenetetrazol > -0.03 > 0 > 10 $$$$ MolID_247 Mrv1661301141710532D 6 5 0 0 0 0 999 V2000 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7145 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 M END > perchloroethylene > 0.37 > 1 > 6 $$$$ MolID_248 Mrv1661301141710532D 48 51 0 0 0 0 999 V2000 0.5317 -4.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5317 -3.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1827 -3.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1827 -2.2945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5317 -1.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5317 -1.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1827 -0.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8972 -1.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8972 -1.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6117 -2.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3261 -1.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1108 -2.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5957 -1.4695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1108 -0.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2823 0.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6692 0.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8846 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6117 -0.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3261 -1.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2462 -0.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2462 0.1805 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9607 0.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 -4.3570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5317 -5.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3567 -4.3570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3553 -3.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9851 -2.8427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0063 -3.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6361 -3.8087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9851 -2.5712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3553 -1.9299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5317 -0.2320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3260 0.1680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8147 -0.1142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6117 -1.4695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8972 -2.7070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2437 -2.8248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7549 -3.1069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3657 -2.9215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4207 -1.4695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0669 0.2599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8407 1.3639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2915 0.8756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6996 -1.3337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 -0.6924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3732 -0.1214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6752 1.0055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5482 1.3075 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 8 18 1 0 0 0 0 18 19 4 0 0 0 0 11 19 4 0 0 0 0 14 19 4 0 0 0 0 6 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 M END > pergolide > 0.3 > 1 > 22 $$$$ MolID_249 Mrv1661301141710532D 26 26 0 0 0 0 999 V2000 -0.7192 2.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0048 2.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7097 2.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7097 1.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4242 0.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4242 0.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7097 -0.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0048 0.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0048 0.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0048 3.3640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7192 3.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1317 2.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4337 1.7140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3067 1.4120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0048 1.7140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5333 2.1745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 2.8158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 1.3015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 -0.3485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7097 -1.1735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7192 -0.3485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8017 0.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7097 3.7765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3067 4.4910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4337 4.1890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1317 3.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 M END > pervertin > 0.95 > 1 > 11 $$$$ MolID_250 Mrv1661301141710532D 43 45 0 0 0 0 999 V2000 0.6221 -0.4407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0918 -1.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4385 -0.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2510 -0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7813 0.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 0.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6867 0.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1564 0.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8062 -1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8062 -2.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0918 -2.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6227 -2.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6227 -1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3399 0.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8702 0.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6827 0.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 0.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4345 -0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5332 -1.3592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5938 -0.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0294 1.4552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4045 1.7418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1923 1.0822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6298 -1.4372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2596 -0.7959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2596 -2.9995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6298 -2.3582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2785 -3.4599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4620 -3.4599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4463 -2.3582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0761 -2.9995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 -0.6755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0918 -1.8977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1333 -0.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1524 0.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2812 1.6819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7242 1.7785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5072 0.8516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2851 1.3869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4060 -0.6491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7565 -0.1841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 -1.0541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2522 -0.4744 0.0000 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 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 2 13 1 0 0 0 0 1 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 1 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 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 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 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 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 M END > phencyclidine > 0.44 > 1 > 18 $$$$ MolID_251 Mrv1661301141710532D 41 43 0 0 0 0 999 V2000 2.1444 1.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8589 0.7886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8589 -0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 1.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2878 0.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0023 1.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7168 0.7886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4313 1.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4313 2.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1457 2.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8602 2.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8602 1.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1457 0.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1457 -0.0364 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8602 -0.4489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4313 -0.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4313 -1.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7168 -1.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0023 -1.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0023 -0.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7168 -0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5569 1.9156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 1.6136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 0.4866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0339 -0.0364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8589 -0.8614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6839 -0.0364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9436 1.9383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2031 1.9383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9176 0.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6581 0.0513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3726 1.9383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6321 1.9383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7168 2.4386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1457 3.2636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5747 2.4386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5747 0.7886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1457 -1.6864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7168 -2.5114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2878 -1.6864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2145 -0.6938 0.0000 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 7 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 M END > phenothiazine > -0.48 > 0 > 21 $$$$ MolID_252 Mrv1661301141710532D 48 51 0 0 0 0 999 V2000 2.1176 -0.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 0.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0458 -0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7226 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4832 0.9398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6584 0.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0006 1.4541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3237 0.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 0.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9992 -0.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1957 -0.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0437 0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5203 1.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3683 -0.8239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1717 -0.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4111 0.1530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 -1.2386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5392 -1.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1032 -1.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9066 -1.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1460 -0.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5820 -0.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7786 -0.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0169 2.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9812 1.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3004 -0.7158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8473 -1.3822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6894 -1.1976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6902 -0.8364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0620 0.5035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2839 -0.4543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5378 0.2775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9287 1.7355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5952 -1.1285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8471 0.7551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2809 1.9593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4963 -2.0281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8638 -2.4428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4706 -2.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9495 -0.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8214 0.7152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2146 0.3404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 2.2626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0331 3.1038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 2.2952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6389 1.0996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 2.2553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3234 2.0956 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 2 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 7 24 1 0 0 0 0 5 25 1 0 0 0 0 26 1 1 0 0 0 0 27 1 1 0 0 0 0 28 1 1 0 0 0 0 29 3 1 0 0 0 0 30 3 1 0 0 0 0 31 4 1 0 0 0 0 32 4 1 0 0 0 0 33 6 1 0 0 0 0 34 10 1 0 0 0 0 35 12 1 0 0 0 0 36 13 1 0 0 0 0 37 17 1 0 0 0 0 38 19 1 0 0 0 0 39 20 1 0 0 0 0 40 21 1 0 0 0 0 41 22 1 0 0 0 0 42 23 1 0 0 0 0 43 24 1 0 0 0 0 44 24 1 0 0 0 0 45 24 1 0 0 0 0 46 25 1 0 0 0 0 47 25 1 0 0 0 0 48 25 1 0 0 0 0 M END > phenserine > 1 > 1 > 25 $$$$ MolID_253 Mrv1661301141710532D 43 45 0 0 0 0 999 V2000 2.1752 1.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4607 0.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4607 -0.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7463 -0.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7463 -1.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4137 -1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1983 -1.5426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1588 -2.5822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3338 -2.5822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0788 -1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7058 -1.5426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1512 -3.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1844 -4.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 -4.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1210 -4.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4566 -3.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9716 -3.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6437 -3.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4642 -3.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9491 -3.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6135 -4.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7931 -4.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3081 -4.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5877 0.4479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8897 1.5749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7627 1.8768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0074 1.4391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6371 0.7978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9141 -0.7644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2843 -0.1231 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2929 0.2016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0773 -0.4397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8773 -0.7356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0049 -4.0895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 -5.4244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6059 -5.2519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2770 -3.7446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3072 -2.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7997 -2.4097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7696 -3.7446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0985 -5.2519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4575 -5.4244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7676 -3.3801 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 2 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 8 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 24 1 1 0 0 0 0 25 1 1 0 0 0 0 26 1 1 0 0 0 0 27 2 1 0 0 0 0 28 2 1 0 0 0 0 29 3 1 0 0 0 0 30 3 1 0 0 0 0 31 4 1 0 0 0 0 32 4 1 0 0 0 0 33 11 1 0 0 0 0 34 13 1 0 0 0 0 35 14 1 0 0 0 0 36 15 1 0 0 0 0 37 16 1 0 0 0 0 38 17 1 0 0 0 0 39 19 1 0 0 0 0 40 20 1 0 0 0 0 41 21 1 0 0 0 0 42 22 1 0 0 0 0 43 23 1 0 0 0 0 M END > phenylbutazone > -0.52 > 0 > 23 $$$$ MolID_254 Mrv1661301141710532D 28 28 0 0 0 0 999 V2000 1.0039 1.4070 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.2894 1.8195 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.2894 2.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2894 3.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5356 2.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1144 2.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4251 1.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4251 0.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2894 0.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2894 -0.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4251 -1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1395 -0.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1395 0.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1144 3.4695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2894 4.2945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5356 3.4695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2978 2.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1190 2.0612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2199 1.8823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7987 1.8823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6978 2.0612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8766 2.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1825 1.0801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 0.5820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 -1.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4251 -1.8930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8540 -1.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9643 0.1501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 2 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 14 4 1 0 0 0 0 15 4 1 0 0 0 0 16 4 1 0 0 0 0 17 5 1 0 0 0 0 18 5 1 0 0 0 0 19 5 1 0 0 0 0 20 6 1 0 0 0 0 21 6 1 0 0 0 0 22 6 1 0 0 0 0 23 7 1 0 0 0 0 24 9 1 0 0 0 0 25 10 1 0 0 0 0 26 11 1 0 0 0 0 27 12 1 0 0 0 0 28 13 1 0 0 0 0 M CHG 2 1 -1 2 1 M END > Phenyl-N-tert-butylnitrone > 0.05 > 1 > 13 $$$$ MolID_255 Mrv1661301141710532D 41 43 0 0 0 0 999 V2000 2.1254 -0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3957 0.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0535 -0.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7303 0.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4909 0.9343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6661 0.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0083 1.4486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 0.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5709 0.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0069 -0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2034 -0.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 0.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5280 1.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3606 -0.8294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 -0.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4034 0.1475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7280 -1.2441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 -1.0567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0246 2.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9889 1.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3081 -0.7213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8550 -1.3878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6971 -1.2031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6980 -0.8419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0697 0.4980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2916 -0.4598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5455 0.2720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9364 1.7300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6029 -1.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8394 0.7496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2886 1.9538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4886 -2.0336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3441 -0.2532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 -0.8693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7189 -1.8601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8494 2.2571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0409 3.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1998 2.2897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6467 1.0941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4869 2.2498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3312 2.0900 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 2 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 7 19 1 0 0 0 0 5 20 1 0 0 0 0 21 1 1 0 0 0 0 22 1 1 0 0 0 0 23 1 1 0 0 0 0 24 3 1 0 0 0 0 25 3 1 0 0 0 0 26 4 1 0 0 0 0 27 4 1 0 0 0 0 28 6 1 0 0 0 0 29 10 1 0 0 0 0 30 12 1 0 0 0 0 31 13 1 0 0 0 0 32 17 1 0 0 0 0 33 18 1 0 0 0 0 34 18 1 0 0 0 0 35 18 1 0 0 0 0 36 19 1 0 0 0 0 37 19 1 0 0 0 0 38 19 1 0 0 0 0 39 20 1 0 0 0 0 40 20 1 0 0 0 0 41 20 1 0 0 0 0 M END > physostigmine > 0.08 > 1 > 20 $$$$ MolID_256 Mrv1661301141710532D 38 39 0 0 0 0 999 V2000 0.6761 -3.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3906 -4.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3906 -4.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1051 -3.7586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8195 -4.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5340 -3.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2485 -4.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9629 -3.7586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6774 -4.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3919 -3.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1064 -4.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1064 -4.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3919 -5.4086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6774 -4.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0643 -5.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3999 -6.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2204 -6.2155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5340 -2.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 -3.0441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0384 -3.3461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2636 -4.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6761 -4.5836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8072 -5.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8031 -5.7105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 -4.7825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1051 -2.9336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3163 -4.8297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8195 -3.3461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5340 -4.5836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 -4.9835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8805 -4.7014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3919 -2.9336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8208 -3.7586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8208 -5.4086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4054 -6.0445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9874 -7.0163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7724 -6.8286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9465 -2.2191 0.0000 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 13 17 4 0 0 0 0 6 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > pindolol > -0.14 > 0 > 18 $$$$ MolID_257 Mrv1661301141710532D 46 48 0 0 0 0 999 V2000 -0.6734 -3.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0411 -3.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7555 -3.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 -3.2261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1845 -3.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8989 -3.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8989 -2.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6134 -1.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6134 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 -0.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0424 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0424 -1.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 -2.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 -3.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0424 -3.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7568 -3.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7568 -2.4011 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4713 -3.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4713 -4.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7568 -4.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0424 -4.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6134 -3.6386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1845 -4.4636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 -2.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7555 -4.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0859 -2.9241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3879 -4.0511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2609 -4.3530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 -2.4888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3292 -2.4888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7555 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1845 -1.9886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8989 -0.7511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 0.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7568 -0.7511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0424 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1858 -3.2261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1858 -4.8761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7568 -5.7011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3279 -4.8761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3267 -1.5886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8380 -1.8708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1845 -2.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0695 -4.4636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7555 -5.2886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5805 -4.4636 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 1 0 0 0 0 16 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 15 21 4 0 0 0 0 14 22 4 0 0 0 0 6 22 4 0 0 0 0 5 23 2 0 0 0 0 4 24 1 0 0 0 0 3 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 7 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > PK-11195 > 0.48 > 1 > 25 $$$$ MolID_258 Mrv1661301141710532D 30 31 0 0 0 0 999 V2000 0.8314 0.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5492 -0.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0795 -1.0684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 -1.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5084 -1.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 -2.3059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0795 -2.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3650 -2.3059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3650 -1.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3495 -1.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6098 -0.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3276 0.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8579 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6704 0.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9526 0.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4223 -0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 1.0706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 1.0146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0134 0.2311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2297 -0.7082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1306 -1.1474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5084 -2.7184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7092 -3.4557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4497 -3.4557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3495 -2.7184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 -0.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9926 1.7847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2007 1.4595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7650 -0.0910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2191 -0.7932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 2 0 0 0 0 3 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 17 1 1 0 0 0 0 18 1 1 0 0 0 0 19 1 1 0 0 0 0 20 2 1 0 0 0 0 21 2 1 0 0 0 0 22 6 1 0 0 0 0 23 7 1 0 0 0 0 24 7 1 0 0 0 0 25 8 1 0 0 0 0 26 12 1 0 0 0 0 27 13 1 0 0 0 0 28 14 1 0 0 0 0 29 15 1 0 0 0 0 30 16 1 0 0 0 0 M END > primidone > -0.07 > 0 > 16 $$$$ MolID_259 Mrv1661301141710532D 37 37 0 0 0 0 999 V2000 -3.6176 -1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9031 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1886 -1.1625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1886 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4742 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4742 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7597 -1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0452 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6693 -1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3837 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6693 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0452 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0452 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6693 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3837 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3837 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6693 2.1375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2051 -0.4481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3320 -0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0301 -1.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2734 -2.3123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5328 -2.3123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6420 0.3517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0122 -0.2896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0617 -0.6395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7597 0.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8867 0.7894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8444 -2.3123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1039 -2.3123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1763 -0.5792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7597 -1.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6693 0.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4577 1.6144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0982 1.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0982 -0.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3837 2.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0452 2.5500 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 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 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 14 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 15 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 M END > procaine > 0.05 > 1 > 17 $$$$ MolID_260 Mrv1661301141710532D 40 42 0 0 0 0 999 V2000 2.1445 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8590 0.7876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8590 -0.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 0.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0024 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7168 0.7876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4313 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4313 2.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1458 2.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8602 2.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8602 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1458 0.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1458 -0.0374 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4313 -0.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4313 -1.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7168 -1.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0024 -1.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0024 -0.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7168 -0.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5570 1.9146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 1.6126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 0.4857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0340 -0.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8590 -0.8624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 -0.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9437 1.9374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2032 1.9374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9176 0.0504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6582 0.0504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3726 1.9374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6321 1.9374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7168 2.4376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1458 3.2626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5747 2.4376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5747 0.7876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1458 -1.6874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7168 -2.5124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 -1.6874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2145 -0.6947 0.0000 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 7 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > promazine > 1.08 > 1 > 20 $$$$ MolID_261 Mrv1661301141710532D 9 8 0 0 0 0 999 V2000 1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.4290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > Propene > -0.06 > 0 > 3 $$$$ MolID_262 Mrv1661301141710532D 31 31 0 0 0 0 999 V2000 -0.0590 2.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6555 2.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 2.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6555 1.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 0.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 0.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6555 -0.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0590 0.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0590 0.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0845 -0.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7989 0.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0845 -1.1154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0845 1.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 3.3115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7734 3.0096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4715 1.8826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6555 3.0096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5835 1.8002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 2.5971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5835 3.3939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6555 -1.1154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7734 -0.2904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7734 1.3596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0845 0.5346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 -0.6748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6239 0.1221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 0.9189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2595 -1.1154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0845 -1.9404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9095 -1.1154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8362 1.6995 0.0000 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 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 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 3 19 1 0 0 0 0 3 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 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 31 1 0 0 0 0 M END > propofol > 0.63 > 1 > 13 $$$$ MolID_263 Mrv1661301141710532D 40 41 0 0 0 0 999 V2000 4.3164 0.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0309 0.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0309 1.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7454 0.0238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4598 0.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1743 0.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 0.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6033 0.0238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3177 0.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3177 1.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0322 1.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7467 1.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7467 0.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4611 0.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4611 -0.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7467 -1.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0322 -0.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0322 0.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1743 -0.8012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 0.7383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -0.3887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7289 -0.6906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3164 0.8488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8278 1.0478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 1.9758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4475 1.8447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7454 -0.8012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9566 1.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4598 -0.3887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1743 0.8488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5208 0.9666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0320 1.2488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9671 2.0082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0322 2.4988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4611 1.6738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1756 0.4363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1756 -1.2137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7467 -2.0387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3177 -1.2137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5868 -1.5156 0.0000 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 9 18 4 0 0 0 0 6 19 1 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 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > propranolol > 0.84 > 1 > 19 $$$$ MolID_264 Mrv1661301141710532D 17 16 0 0 0 0 999 V2000 -0.2306 0.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4839 1.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1984 0.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9128 1.0856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6273 0.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3418 1.0856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6273 -0.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6431 1.3876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9450 0.2606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1819 -0.0414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 1.8228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1136 1.8228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8281 -0.0641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5686 -0.0641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8023 -0.1519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6273 -0.9769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4523 -0.1519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 1 1 0 0 0 0 9 1 1 0 0 0 0 10 1 1 0 0 0 0 11 2 1 0 0 0 0 12 2 1 0 0 0 0 13 3 1 0 0 0 0 14 3 1 0 0 0 0 15 7 1 0 0 0 0 16 7 1 0 0 0 0 17 7 1 0 0 0 0 M END > propylacetate > 0.12 > 1 > 7 $$$$ MolID_265 Mrv1661301141710532D 32 32 0 0 0 0 999 V2000 -0.7586 2.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0441 2.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6704 2.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6704 1.3734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3848 0.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3848 0.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6704 -0.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0441 0.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0441 0.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0441 3.4359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7586 3.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1711 2.9129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 1.7859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3461 1.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0441 1.7859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4940 2.2464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1237 2.8877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3848 1.7859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1601 0.6788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1601 1.2431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5556 -0.6712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0442 -0.3599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0604 -0.8320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5791 -1.0965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8677 0.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4974 -0.5533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 0.7474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6704 0.5484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6704 3.8484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3461 4.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 4.2609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1711 3.1340 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 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 3 17 1 0 0 0 0 4 18 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 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 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 M END > propylhexedrine > 1.08 > 1 > 11 $$$$ MolID_266 Mrv1661301141710532D 21 21 0 0 0 0 999 V2000 0.7161 2.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 1.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4306 0.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4306 -0.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 -0.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -0.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 0.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 -1.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1450 -0.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5411 2.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 2.8624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1089 2.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1450 1.2124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7129 -0.4376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7129 1.2124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1089 -1.2626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 -2.0876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5411 -1.2626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7325 -1.1521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8595 -0.8501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5575 0.2769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 4 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 3 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 M END > pseudocumene > 0.16 > 1 > 9 $$$$ MolID_267 Mrv1661301141710532D 18 18 0 0 0 0 999 V2000 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 M END > p-xylene > 0.33 > 1 > 8 $$$$ MolID_268 Mrv1661301141710532D 26 29 0 0 0 0 999 V2000 5.4434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0309 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0309 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2684 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 1.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 -1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 -1.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -1.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 -1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 1.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 2.5559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 2.5559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 1 6 4 0 0 0 0 5 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 4 14 4 0 0 0 0 13 15 4 0 0 0 0 15 16 4 0 0 0 0 3 16 4 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 M END > pyrene > 0.23 > 1 > 16 $$$$ MolID_269 Mrv1661301141710532D 44 45 0 0 0 0 999 V2000 2.1052 -1.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8197 -1.5383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8197 -0.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5342 -1.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2486 -1.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 -1.9508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6776 -1.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3921 -1.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1065 -1.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8210 -1.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8210 -2.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1065 -3.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3921 -2.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5355 -3.1883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2499 -2.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 -2.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6776 -3.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6776 -4.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 -4.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2486 -4.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2486 -3.1883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6927 -1.2363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3908 -2.3633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5177 -2.6652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6447 -0.7133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8197 0.1117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9947 -0.7133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1639 -2.6880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9044 -2.6880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6189 -0.8010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8784 -0.8010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0478 -0.8010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3073 -0.8010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1065 -0.7133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5355 -1.5383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1065 -4.0133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6776 -2.3633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6624 -3.4902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9644 -2.3633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8374 -2.0613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3921 -3.6008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0901 -4.7277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 -5.2508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5342 -4.4258 0.0000 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 6 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 12 36 1 0 0 0 0 13 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 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 M END > pyrilamine > 0.49 > 1 > 21 $$$$ MolID_270 Mrv1661301141710532D 49 52 0 0 0 0 999 V2000 -0.8441 -2.5565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1296 -2.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5848 -2.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2993 -2.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0138 -2.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0138 -3.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7283 -3.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7283 -4.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4368 -2.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4368 -3.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2993 -3.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5848 -3.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1296 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8441 -0.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5586 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2730 -0.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2730 -0.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5586 0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8441 -0.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1296 0.3310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5848 -0.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5848 -0.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9875 -1.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9875 -2.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5586 -2.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1296 -2.9690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5848 -1.7315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7118 -1.4295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8374 -2.5085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4671 -1.8672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0138 -4.2065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4427 -3.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6803 -5.4426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4655 -4.9892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6825 -3.0281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9868 -3.3854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7190 -2.4687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7717 -2.7559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8868 -4.5085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -3.9118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4416 -4.1940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8441 -1.7315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9875 0.3310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5586 1.1560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2993 0.3310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4098 -0.9065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8125 -2.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9875 -2.9690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1625 -2.1440 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 4 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 3 12 1 0 0 0 0 2 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 13 22 4 0 0 0 0 16 23 1 0 0 0 0 23 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 4 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 15 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 M END > quinidine > 0.1 > 1 > 24 $$$$ MolID_271 Mrv1661301141710532D 43 43 0 0 0 0 999 V2000 0.4033 -2.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 -2.5710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 -3.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 -3.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 -3.3960 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4546 -3.8085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7401 -2.5710 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4033 -3.8085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1178 -3.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8323 -3.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5467 -3.3960 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2612 -3.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9757 -3.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0619 -2.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8689 -2.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2814 -3.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7293 -3.7315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1019 -3.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4374 -3.9584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2579 -4.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9525 -4.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8158 -2.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1178 -1.7460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0092 -1.4440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3959 -4.5457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6554 -4.5457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4033 -4.6335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7012 -2.8126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1178 -4.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 -4.6210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4642 -4.3388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2961 -4.6328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9842 -4.2058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4488 -2.0235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2044 -1.6503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8347 -2.8259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2357 -2.3906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1717 -4.8651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0784 -4.1308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3441 -3.2241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2851 -4.1409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4676 -5.2932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6199 -5.1107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 4 0 0 0 2 3 2 0 0 0 0 3 4 1 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 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 13 17 4 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 22 1 1 0 0 0 0 23 1 1 0 0 0 0 24 1 1 0 0 0 0 25 4 1 0 0 0 0 26 4 1 0 0 0 0 27 8 1 0 0 0 0 28 9 1 0 0 0 0 29 9 1 0 0 0 0 30 10 1 0 0 0 0 31 10 1 0 0 0 0 32 12 1 0 0 0 0 33 12 1 0 0 0 0 34 14 1 0 0 0 0 35 15 1 0 0 0 0 36 18 1 0 0 0 0 37 18 1 0 0 0 0 38 20 1 0 0 0 0 39 20 1 0 0 0 0 40 20 1 0 0 0 0 41 21 1 0 0 0 0 42 21 1 0 0 0 0 43 21 1 0 0 0 0 M CHG 2 5 1 7 -1 M END > ranitidine > -1.23 > 0 > 21 > Transform (ID: Transform Nitro) $$$$ MolID_272 Mrv1661301141710532D 29 30 0 0 0 0 999 V2000 1.1795 -0.8185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8469 -1.3034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 -2.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 -2.0880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5121 -1.3034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2726 -1.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9400 -1.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6074 -1.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3525 -0.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5275 -0.2638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8374 0.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6579 0.3174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3921 -1.3034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9400 -2.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 -2.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8974 -2.6692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 -3.5091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1795 0.0065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3108 -0.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2049 -1.9079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1908 -0.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9780 0.4713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6251 1.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1915 1.1488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4828 0.3063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9521 -1.9092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3431 -3.0782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9209 -3.5953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2263 -4.1766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 1 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 8 13 1 0 0 0 0 7 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 1 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 M END > ribavirin > -0.67 > 0 > 17 $$$$ MolID_273 Mrv1661301141710532D 26 26 0 0 0 0 999 V2000 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.7605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -3.1895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3442 -3.6247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0847 -3.6247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7992 -1.7378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0587 -1.7378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 10 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > risocaine > 0.55 > 1 > 13 $$$$ MolID_274 Mrv1661301141710532D 57 61 0 0 0 0 999 V2000 3.3193 1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8714 1.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6164 2.4141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1684 3.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9135 3.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4655 4.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2725 4.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5275 3.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9754 2.8556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 1.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9333 0.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7402 0.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9952 -0.2828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8021 -0.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0571 -1.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5051 -1.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7600 -2.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2751 -3.3041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7600 -3.9716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5446 -3.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5446 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2591 -2.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9736 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9736 -3.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6880 -4.1291 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2591 -4.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6981 -1.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4431 -0.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2304 2.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0373 1.8995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7062 1.5684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7673 0.4033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9324 0.4643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2694 4.3272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1154 3.6029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5899 5.2405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8856 5.0116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0410 4.5535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4907 5.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1716 2.9533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3256 3.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1648 0.3732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7151 -0.1223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5087 0.8019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9584 1.2974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5706 -0.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0203 0.3413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7012 -1.7544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8552 -1.0301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9530 -2.4652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8026 -1.8585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6880 -2.4791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2591 -4.9541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8736 -1.6518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0480 -2.1885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0313 -0.1811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6628 -0.6281 0.0000 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 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 9 1 0 0 0 0 2 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 17 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 1 0 0 0 0 24 26 4 0 0 0 0 20 26 4 0 0 0 0 16 27 1 0 0 0 0 27 28 1 0 0 0 0 13 28 1 0 0 0 0 10 29 1 0 0 0 0 9 29 1 0 0 0 0 29 30 2 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 14 46 1 0 0 0 0 14 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 22 51 1 0 0 0 0 23 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > Risperidone > -0.02 > 0 > 30 $$$$ MolID_275 Mrv1661301141710532D 40 40 0 0 0 0 999 V2000 -1.4484 -2.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7340 -2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0195 -2.4539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0195 -3.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 -2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 -1.2164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4094 -2.4539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1239 -2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1239 -1.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8384 -0.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5529 -1.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5529 -2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8384 -2.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2673 -2.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9818 -2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2673 -3.2789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9818 -3.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5529 -3.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8609 -1.7394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1629 -2.8664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 -3.1684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3637 -1.3041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 -1.3041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 -3.2789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0195 -4.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 -3.2789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4094 -0.8039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8384 0.0211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2673 -0.8039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8384 -3.2789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2673 -1.6289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1953 -2.8383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8068 -2.0414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1953 -1.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3638 -4.2379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3038 -4.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8043 -3.6272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8384 -4.1039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5529 -4.5164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2673 -4.1039 0.0000 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 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 13 30 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 17 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 M END > rivastigmine > 0.88 > 1 > 18 $$$$ MolID_276 Mrv1661301141710532D 39 41 0 0 0 0 999 V2000 -2.2274 0.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5389 -0.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9934 -0.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0844 0.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8504 -0.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1125 -0.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0632 0.7310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5760 -0.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3484 -0.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5320 0.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2753 0.9051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0186 0.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6636 1.0615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2022 -0.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6878 -0.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8628 -0.9022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 -1.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6130 -1.3712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1423 -1.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9375 -1.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9746 -0.5471 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2753 1.7301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7729 1.1359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9159 0.9019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6819 -0.2411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6768 -1.1578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8279 -1.5039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 -0.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6222 -0.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2762 0.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9280 1.4915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 1.2904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7277 0.7307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6982 -2.3631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8524 -2.3631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5826 -1.8856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1003 1.7301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2753 2.5551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4503 1.7301 0.0000 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 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 9 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 8 18 4 0 0 0 0 15 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 14 21 4 0 0 0 0 11 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 20 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 END > RO19-4603 > -0.25 > 0 > 22 $$$$ MolID_277 Mrv1661301141710532D 41 43 0 0 0 0 999 V2000 -0.0156 7.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6988 6.7340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6988 5.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4133 5.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4133 4.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6988 4.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0156 4.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0156 5.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6988 3.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3663 2.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1113 2.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5963 1.4971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2863 2.1645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0314 2.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1278 5.9090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8422 5.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5959 5.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1480 5.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7355 4.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9285 4.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3969 7.8610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7301 7.5590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4281 6.4321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1278 4.2590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7301 4.2590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7301 5.9090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0362 3.8086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1787 2.8059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9394 3.5426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1986 1.4971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7804 3.0959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 2.5028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1503 5.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1262 6.4641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3685 6.6251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9129 4.9100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8319 5.6803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6779 3.6815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3856 3.9966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0398 3.8586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5416 5.2281 0.0000 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 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 16 20 1 0 0 0 0 21 1 1 0 0 0 0 22 1 1 0 0 0 0 23 1 1 0 0 0 0 24 5 1 0 0 0 0 25 7 1 0 0 0 0 26 8 1 0 0 0 0 27 9 1 0 0 0 0 28 10 1 0 0 0 0 29 10 1 0 0 0 0 30 13 1 0 0 0 0 31 14 1 0 0 0 0 32 14 1 0 0 0 0 33 16 1 0 0 0 0 34 17 1 0 0 0 0 35 17 1 0 0 0 0 36 18 1 0 0 0 0 37 18 1 0 0 0 0 38 19 1 0 0 0 0 39 19 1 0 0 0 0 40 20 1 0 0 0 0 41 20 1 0 0 0 0 M END > rolipram > 0.61 > 1 > 20 $$$$ MolID_278 Mrv1661301141710532D 43 44 0 0 0 0 999 V2000 0.3214 -5.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7339 -5.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5589 -5.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9714 -4.4698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5589 -3.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7339 -3.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3214 -3.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7964 -4.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2089 -3.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0339 -3.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4464 -3.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1915 -2.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8589 -1.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8589 -0.9463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5264 -2.2563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2714 -3.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6839 -3.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2714 -4.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4464 -4.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3930 -5.4863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0911 -6.6132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0359 -6.3113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6860 -4.3607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 -4.7310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 -6.0079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2482 -5.6376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2482 -3.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 -2.9318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 -3.9372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1464 -3.0409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5350 -2.2440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3930 -2.6284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2619 -3.6242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8444 -5.2934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4857 -4.9232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1610 -2.9318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5197 -3.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4069 -2.0013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5734 -0.5338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3110 -2.0013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5089 -3.7554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6839 -5.1843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0339 -5.1843 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 10 19 4 0 0 0 0 20 1 1 0 0 0 0 21 1 1 0 0 0 0 22 1 1 0 0 0 0 23 2 1 0 0 0 0 24 2 1 0 0 0 0 25 3 1 0 0 0 0 26 3 1 0 0 0 0 27 5 1 0 0 0 0 28 5 1 0 0 0 0 29 6 1 0 0 0 0 30 6 1 0 0 0 0 31 7 1 0 0 0 0 32 7 1 0 0 0 0 33 7 1 0 0 0 0 34 8 1 0 0 0 0 35 8 1 0 0 0 0 36 9 1 0 0 0 0 37 9 1 0 0 0 0 38 12 1 0 0 0 0 39 14 1 0 0 0 0 40 15 1 0 0 0 0 41 17 1 0 0 0 0 42 18 1 0 0 0 0 43 19 1 0 0 0 0 M END > ropinirole > 0.08 > 1 > 19 $$$$ MolID_279 Mrv1661301141710532D 38 38 0 0 0 0 999 V2000 -1.4472 4.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7328 3.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1453 3.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3203 4.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0183 3.3763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0183 2.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 2.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 1.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 0.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 0.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 -0.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0183 0.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0183 0.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 -1.1612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1251 -0.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1251 -1.1612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 2.5513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0347 4.9158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1617 4.6138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8597 3.4868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7998 2.5721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9317 2.2774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3273 2.9666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1820 3.8487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4766 4.7168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2126 5.3212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7902 3.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1139 1.7319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 2.9638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 1.7263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2357 0.9013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7328 -0.3362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8419 0.8540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0183 -1.5737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9487 -0.2882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5785 0.3531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 -1.5737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1777 2.8550 0.0000 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 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 11 14 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 7 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 9 31 1 0 0 0 0 12 32 1 0 0 0 0 13 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 16 37 1 0 0 0 0 17 38 1 0 0 0 0 M END > salbutamol > -1.14 > 0 > 17 $$$$ MolID_280 Mrv1661301141710532D 16 16 0 0 0 0 999 V2000 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 1 6 4 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 4 10 1 0 0 0 0 11 1 1 0 0 0 0 12 2 1 0 0 0 0 13 3 1 0 0 0 0 14 6 1 0 0 0 0 15 8 1 0 0 0 0 16 10 1 0 0 0 0 M END > salicylicacid > -1.11 > 0 > 10 $$$$ MolID_281 Mrv1661301141710532D 23 23 0 0 0 0 999 V2000 0.7145 -0.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.0008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9426 1.9740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2021 1.9740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 2.4742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 1 6 4 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 4 14 1 0 0 0 0 15 1 1 0 0 0 0 16 2 1 0 0 0 0 17 3 1 0 0 0 0 18 6 1 0 0 0 0 19 9 1 0 0 0 0 20 10 1 0 0 0 0 21 10 1 0 0 0 0 22 12 1 0 0 0 0 23 14 1 0 0 0 0 M END > salicylurate > -0.44 > 0 > 14 $$$$ MolID_282 Mrv1661301141710532D 99103 0 0 1 0 999 V2000 8.7009 -4.0552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7009 -3.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4154 -2.8177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9865 -2.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9865 -1.9927 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2720 -1.5802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5575 -1.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5575 -2.8177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8431 -1.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1286 -1.9927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4141 -1.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4141 -0.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1286 -0.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8431 -0.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6997 -0.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9852 -0.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9852 -1.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6997 -1.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7009 -1.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7009 -0.7552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4154 -1.9927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1299 -1.5802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1299 -0.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8444 -0.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8444 0.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5588 0.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2733 0.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2733 -0.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5588 -0.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8444 -1.9927 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8444 -2.8177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5588 -1.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2733 -1.9927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9878 -1.5802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9878 -0.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6522 -0.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7022 -0.3427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7022 0.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7022 1.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5272 0.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8772 0.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7022 -1.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7022 -2.8177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.4167 -3.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4167 -4.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7022 -4.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9878 -4.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9878 -3.2302 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2733 -2.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8688 -3.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2390 -2.8657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1629 -2.8657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5331 -3.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2720 -2.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2720 -0.7552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1286 0.4823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5575 -0.3427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6997 0.4823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2707 -0.3427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2707 -1.9927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6997 -2.8177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7009 -2.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4154 -1.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9866 0.0573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4979 -0.2249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4548 1.2095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5588 1.7198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4868 1.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2733 -1.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8444 -1.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1299 -2.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4503 -3.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2767 -2.3555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8410 -2.3555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7022 -1.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5272 -0.3427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5272 1.3073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7022 2.1323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8772 1.3073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1106 -0.1011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3522 0.4823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1106 1.0657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0680 -0.3203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5246 -0.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4606 1.0657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4775 -2.2749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4775 -1.7105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9878 -2.4052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1223 -3.6577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1480 -2.8483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4138 -4.8802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1283 -4.4727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9875 -4.8798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7013 -5.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2733 -3.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2732 -4.4676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7022 -3.6427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4485 -2.7993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6835 -3.3945 0.0000 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 5 4 1 0 0 0 0 5 6 1 6 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 12 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 11 18 4 0 0 0 0 5 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 21 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 24 29 4 0 0 0 0 22 30 1 0 0 0 0 30 31 1 1 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 34 33 1 1 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 34 42 1 0 0 0 0 43 42 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 48 47 1 0 0 0 0 43 48 1 0 0 0 0 48 49 1 0 0 0 0 33 49 1 0 0 0 0 50 3 1 0 0 0 0 51 3 1 0 0 0 0 52 4 1 0 0 0 0 53 4 1 0 0 0 0 5 54 1 1 0 0 0 55 6 1 0 0 0 0 56 13 1 0 0 0 0 57 14 1 0 0 0 0 58 15 1 0 0 0 0 59 16 1 0 0 0 0 60 17 1 0 0 0 0 61 18 1 0 0 0 0 62 21 1 0 0 0 0 22 63 1 6 0 0 0 64 23 1 0 0 0 0 65 23 1 0 0 0 0 66 25 1 0 0 0 0 67 26 1 0 0 0 0 68 27 1 0 0 0 0 69 28 1 0 0 0 0 70 29 1 0 0 0 0 30 71 1 6 0 0 0 72 31 1 0 0 0 0 73 32 1 0 0 0 0 74 32 1 0 0 0 0 34 75 1 1 0 0 0 76 37 1 0 0 0 0 77 39 1 0 0 0 0 78 39 1 0 0 0 0 79 39 1 0 0 0 0 80 40 1 0 0 0 0 81 40 1 0 0 0 0 82 40 1 0 0 0 0 83 41 1 0 0 0 0 84 41 1 0 0 0 0 85 41 1 0 0 0 0 86 42 1 0 0 0 0 87 42 1 0 0 0 0 43 88 1 1 0 0 0 89 44 1 0 0 0 0 90 44 1 0 0 0 0 91 45 1 0 0 0 0 92 45 1 0 0 0 0 93 46 1 0 0 0 0 94 46 1 0 0 0 0 95 47 1 0 0 0 0 96 47 1 0 0 0 0 48 97 1 1 0 0 0 98 49 1 0 0 0 0 99 49 1 0 0 0 0 M END > saquinavir > -0.95 > 0 > 49 $$$$ MolID_283 Mrv1661301141710532D 43 46 0 0 0 0 999 V2000 -1.2759 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4509 -1.9971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2192 -2.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5851 -2.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9431 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5851 -1.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2192 -1.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8642 -1.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8642 -2.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5787 -1.9971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7681 -1.9971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1806 -2.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7681 -3.4260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 -2.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4181 -1.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2431 -1.9971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4181 -3.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2431 -3.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6556 -4.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2431 -4.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4181 -4.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 -4.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8594 -2.5803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2764 -2.8221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5920 -1.2350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4028 -3.7283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7687 -3.5447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3284 -3.0983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 -1.2985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7005 -0.4369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0708 -1.8988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4028 -0.2659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 -0.7648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8178 -3.2333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5931 -1.9971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7003 -1.2218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1359 -1.2218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9749 -2.3780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6556 -2.7116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4806 -4.1405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6556 -5.5694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 -5.5694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1806 -4.1405 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 8 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 23 1 1 0 0 0 0 24 1 1 0 0 0 0 25 1 1 0 0 0 0 26 3 1 0 0 0 0 27 4 1 0 0 0 0 28 4 1 0 0 0 0 29 5 1 0 0 0 0 30 6 1 0 0 0 0 31 6 1 0 0 0 0 32 7 1 0 0 0 0 33 8 1 0 0 0 0 34 9 1 0 0 0 0 35 14 1 0 0 0 0 36 15 1 0 0 0 0 37 15 1 0 0 0 0 38 16 1 0 0 0 0 39 18 1 0 0 0 0 40 19 1 0 0 0 0 41 20 1 0 0 0 0 42 21 1 0 0 0 0 43 22 1 0 0 0 0 M END > scopolamine > 0.23 > 1 > 22 $$$$ MolID_284 Mrv1661301141710532D 18 17 0 0 0 0 999 V2000 2.4262 -1.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0137 -0.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1887 -0.8278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7762 -1.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7762 -0.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0488 -0.1133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7117 -1.9548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8387 -2.2567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1407 -1.1298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7030 -0.3744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0617 -0.0042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6012 -1.5423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1928 -0.9589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0617 -1.9548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9897 -2.3392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4655 0.3400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8242 0.7103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7075 0.3835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 M END > sec-butylcarbinol > 0.04 > 1 > 6 $$$$ MolID_285 Mrv1661301141710532D 35 35 0 0 0 0 999 V2000 -0.7693 3.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0515 2.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5212 2.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2913 2.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5735 3.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8216 1.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5361 1.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2505 1.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5361 0.4026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8216 -0.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8216 -0.8349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1071 0.4026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1071 1.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6074 1.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3519 2.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0697 3.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 3.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 3.2539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4871 4.3113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5446 3.8182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8418 2.9974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7132 2.2681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3181 1.9153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 2.9040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1038 2.4153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2054 3.5776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 3.8598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1610 3.7618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2505 -0.0099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6074 -0.0099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0136 1.7794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 2.5087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8822 2.9040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3609 3.9981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 4.4788 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 18 1 1 0 0 0 0 19 1 1 0 0 0 0 20 1 1 0 0 0 0 21 2 1 0 0 0 0 22 2 1 0 0 0 0 23 3 1 0 0 0 0 24 3 1 0 0 0 0 25 4 1 0 0 0 0 26 5 1 0 0 0 0 27 5 1 0 0 0 0 28 5 1 0 0 0 0 29 9 1 0 0 0 0 30 12 1 0 0 0 0 31 15 1 0 0 0 0 32 15 1 0 0 0 0 33 16 1 0 0 0 0 34 17 1 0 0 0 0 35 17 1 0 0 0 0 M END > secobarbital > 0.2 > 1 > 17 $$$$ MolID_286 Mrv1661301141710532D 37 39 0 0 0 0 999 V2000 2.1893 -2.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4748 -2.4604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4748 -1.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7603 -1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7603 -0.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4748 0.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1893 -0.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9037 0.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6182 -0.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6182 -1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9037 -1.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1893 -1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4748 0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7603 1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7603 2.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4748 2.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1893 2.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1893 1.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4748 3.3146 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0458 2.4896 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7768 -3.5874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9037 -3.2854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6018 -2.1585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7603 -2.8729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1893 -2.0479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0633 -1.2709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3070 -1.9122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3070 0.2914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0633 -0.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1893 0.4271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3162 0.7290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 0.0146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -1.6354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4871 -2.2188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0458 0.8396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9037 2.4896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0143 1.2521 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 3 12 1 0 0 0 0 7 12 4 0 0 0 0 6 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 16 19 1 0 0 0 0 15 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 14 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > sertraline > 1.6 > 1 > 20 $$$$ MolID_287 Mrv1661301141710532D 15 14 0 0 0 0 999 V2000 1.2346 0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2346 -0.7018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9491 -1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9491 -1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9491 -2.7643 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7741 -1.9393 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1241 -1.9393 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6635 -0.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 -1.4163 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2510 0.0127 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 -0.2893 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5201 0.5357 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0582 0.1712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 0.8125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2346 -1.5268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 3 15 1 0 0 0 0 M END > sevoflurane > 0.3 > 1 > 12 $$$$ MolID_288 Mrv1661301141710532D 44 45 0 0 0 0 999 V2000 3.4720 0.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0595 0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2345 0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8220 -0.6540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9970 -0.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5845 -1.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2405 -1.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6530 -2.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -2.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8905 -1.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7155 -1.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -0.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7329 0.1306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6530 -0.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3981 0.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0655 0.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0655 1.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2345 -1.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0595 -1.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4720 -2.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1865 0.3624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8845 1.4894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7575 1.1874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1075 -0.7632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7488 -0.3929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1865 0.8840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5452 0.5138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9490 0.1696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3077 -0.2007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6325 -2.1921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2738 -1.8219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2405 -2.7975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8905 -2.7975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1280 -0.6540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5176 0.3855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 0.8409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3510 1.8530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5452 -1.8219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1865 -2.1921 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8642 -1.1867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 -2.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2585 -2.8799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1865 -2.4955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0554 -1.4996 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 7 14 4 0 0 0 0 12 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 13 16 4 0 0 0 0 16 17 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 1 1 0 0 0 0 22 1 1 0 0 0 0 23 1 1 0 0 0 0 24 2 1 0 0 0 0 25 2 1 0 0 0 0 26 3 1 0 0 0 0 27 3 1 0 0 0 0 28 5 1 0 0 0 0 29 5 1 0 0 0 0 30 6 1 0 0 0 0 31 6 1 0 0 0 0 32 8 1 0 0 0 0 33 9 1 0 0 0 0 34 11 1 0 0 0 0 35 13 1 0 0 0 0 36 15 1 0 0 0 0 37 17 1 0 0 0 0 38 18 1 0 0 0 0 39 18 1 0 0 0 0 40 19 1 0 0 0 0 41 19 1 0 0 0 0 42 20 1 0 0 0 0 43 20 1 0 0 0 0 44 20 1 0 0 0 0 M END > SKF89124 > -0.43 > 0 > 20 $$$$ MolID_289 Mrv1661301141710532D 11 10 0 0 0 0 999 V2000 0.8250 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7144 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 2.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.4290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 9 4 1 0 0 0 0 10 4 1 0 0 0 0 11 5 1 0 0 0 0 M END > S-methyl-isothiourea > -0.6 > 0 > 5 $$$$ MolID_290 Mrv1661301141710532D 38 38 0 0 0 0 999 V2000 0.0494 -2.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7638 -2.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7638 -3.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4783 -2.4786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1928 -2.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9073 -2.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6217 -2.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 -2.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0507 -2.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0507 -3.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 -4.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6217 -3.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7651 -4.1286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4796 -3.7161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1941 -3.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8921 -4.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0671 -3.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9073 -1.6536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4619 -1.7642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6651 -2.0661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3631 -3.1931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0494 -3.3036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 -4.2995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1763 -4.4306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5607 -3.5026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4783 -1.6536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 -3.5498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1928 -2.0661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9073 -3.3036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 -1.6536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7651 -2.4786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 -4.9536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3388 -4.4911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7651 -4.9536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2546 -3.1449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5368 -3.6336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7816 -2.5892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3198 -0.9392 0.0000 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 6 18 1 0 0 0 0 19 1 1 0 0 0 0 20 1 1 0 0 0 0 21 1 1 0 0 0 0 22 2 1 0 0 0 0 23 3 1 0 0 0 0 24 3 1 0 0 0 0 25 3 1 0 0 0 0 26 4 1 0 0 0 0 27 5 1 0 0 0 0 28 5 1 0 0 0 0 29 6 1 0 0 0 0 30 8 1 0 0 0 0 31 9 1 0 0 0 0 32 11 1 0 0 0 0 33 12 1 0 0 0 0 34 13 1 0 0 0 0 35 17 1 0 0 0 0 36 17 1 0 0 0 0 37 17 1 0 0 0 0 38 18 1 0 0 0 0 M END > sotalol > -0.28 > 0 > 18 $$$$ MolID_291 Mrv1661301141710532D 55 58 0 0 0 0 999 V2000 1.9098 1.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7348 1.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1473 0.4364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7348 -0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9098 -0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4973 0.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0124 -0.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2673 -1.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2278 0.0239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2278 0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0124 1.1038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2673 1.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7153 2.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9703 3.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7772 3.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3293 2.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0743 2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9723 0.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 1.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2098 1.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6223 1.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2098 2.5798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4473 1.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8598 2.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6848 2.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0973 1.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6848 1.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8598 1.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9223 1.8653 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3223 0.4364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3645 1.7700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4241 1.6042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7828 1.9745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7828 -1.1017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4241 -0.7314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6030 -1.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1762 -1.0589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 -0.4610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1339 1.5904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5892 0.9637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0917 2.3300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4182 3.8992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0322 4.2423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1362 3.0161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5223 2.6731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0203 -0.3872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6616 -0.0170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 1.9745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6956 1.6042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2578 0.3272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8991 0.6975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4473 3.2943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0973 3.2943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0973 0.4364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4473 0.4364 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 23 28 4 0 0 0 0 26 29 1 0 0 0 0 30 1 1 0 0 0 0 31 1 1 0 0 0 0 32 2 1 0 0 0 0 33 2 1 0 0 0 0 34 4 1 0 0 0 0 35 4 1 0 0 0 0 36 5 1 0 0 0 0 37 5 1 0 0 0 0 38 9 1 0 0 0 0 39 10 1 0 0 0 0 40 10 1 0 0 0 0 41 13 1 0 0 0 0 42 14 1 0 0 0 0 43 15 1 0 0 0 0 44 16 1 0 0 0 0 45 17 1 0 0 0 0 46 18 1 0 0 0 0 47 18 1 0 0 0 0 48 19 1 0 0 0 0 49 19 1 0 0 0 0 50 20 1 0 0 0 0 51 20 1 0 0 0 0 52 24 1 0 0 0 0 53 25 1 0 0 0 0 54 27 1 0 0 0 0 55 28 1 0 0 0 0 M END > spiperone > 0.26 > 1 > 29 $$$$ MolID_292 Mrv1661301141710532D 23 24 0 0 0 0 999 V2000 2.0359 -1.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7033 -1.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4484 -2.5698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6234 -2.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3685 -1.7851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1385 -3.2372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 -3.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1669 -3.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9874 -3.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 -2.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8380 -2.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0176 -2.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8923 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1686 -4.5721 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4232 -0.5718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 -0.5718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5158 -1.9284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2764 -1.1917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9333 -3.2372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 -3.9909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4723 -4.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1736 -1.5574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4674 -1.7298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 10 13 1 0 0 0 0 8 14 1 0 0 0 0 15 1 1 0 0 0 0 16 1 1 0 0 0 0 17 2 1 0 0 0 0 18 2 1 0 0 0 0 19 3 1 0 0 0 0 20 6 1 0 0 0 0 21 9 1 0 0 0 0 22 11 1 0 0 0 0 23 12 1 0 0 0 0 M END > ST363 > 0.16 > 1 > 14 $$$$ MolID_293 Mrv1661301141710532D 28 29 0 0 0 0 999 V2000 -0.0367 4.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7511 4.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7511 3.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4656 3.2551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1801 3.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8946 3.2551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1801 4.4926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4656 4.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4656 5.7301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4656 2.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7982 1.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0531 1.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8781 1.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1330 1.9452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3630 0.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0275 -0.2606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3758 4.1906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6778 5.3176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4492 5.6196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0367 3.2551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8946 4.9051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 2.8046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0136 2.2001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5682 0.4931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 1.2896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1868 0.4487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9623 -0.0739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3831 -0.7758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 17 1 1 0 0 0 0 18 1 1 0 0 0 0 19 1 1 0 0 0 0 20 3 1 0 0 0 0 21 7 1 0 0 0 0 22 10 1 0 0 0 0 23 11 1 0 0 0 0 24 12 1 0 0 0 0 25 13 1 0 0 0 0 26 15 1 0 0 0 0 27 15 1 0 0 0 0 28 16 1 0 0 0 0 M END > stavudine > -0.48 > 0 > 16 $$$$ MolID_294 Mrv1661301141710532D 53 56 0 0 0 0 999 V2000 4.4181 -2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7037 -2.8708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7037 -3.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9892 -4.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2747 -3.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2747 -2.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9892 -2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9892 -1.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2747 -1.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2747 -0.3958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9892 0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7037 -0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4181 0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4181 0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7037 1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9892 0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2747 1.2542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5603 0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5603 0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 -0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1313 0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1313 0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5832 -0.3958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2976 -0.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9957 0.3186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1707 -1.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8306 -3.1728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1326 -2.0458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0056 -1.7439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1570 -4.3851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5273 -3.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6189 -4.8456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3595 -4.8456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4511 -3.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8214 -4.3851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8214 -2.1816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4511 -2.8229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7037 -2.0458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6212 -1.1030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1325 -0.8209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4511 -1.2688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8214 -1.9101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3930 -0.8491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2431 0.0047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1326 1.2542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7037 2.0792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 -1.2208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5832 1.2542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 2.0792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8851 -1.5228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2418 -1.8248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5438 -0.6978 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 10 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 28 1 1 0 0 0 0 29 1 1 0 0 0 0 30 1 1 0 0 0 0 31 3 1 0 0 0 0 32 3 1 0 0 0 0 33 4 1 0 0 0 0 34 4 1 0 0 0 0 35 5 1 0 0 0 0 36 5 1 0 0 0 0 37 6 1 0 0 0 0 38 6 1 0 0 0 0 39 7 1 0 0 0 0 40 8 1 0 0 0 0 41 8 1 0 0 0 0 42 9 1 0 0 0 0 43 9 1 0 0 0 0 44 12 1 0 0 0 0 45 13 1 0 0 0 0 46 14 1 0 0 0 0 47 15 1 0 0 0 0 48 20 1 0 0 0 0 49 22 1 0 0 0 0 50 23 1 0 0 0 0 51 27 1 0 0 0 0 52 27 1 0 0 0 0 53 27 1 0 0 0 0 M END > sulforidazine > 0.18 > 1 > 27 $$$$ MolID_295 Mrv1661301141710532D 12 11 0 0 0 0 999 V2000 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.4290 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.1270 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 0.3020 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -2.1434 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4289 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 7 12 1 0 0 0 0 M END > suprane > 0.11 > 1 > 10 $$$$ MolID_296 Mrv1661301141710532D 31 33 0 0 0 0 999 V2000 -0.5660 0.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2409 1.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7930 0.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 -0.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2689 -0.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8210 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0901 -0.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7575 -1.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5421 -1.1567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5026 -2.1963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6776 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1926 -2.8637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4226 -1.4116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6421 -0.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3872 0.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9392 1.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7462 0.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0011 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4491 -0.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1181 1.5257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4959 1.8687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1285 1.2247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 -1.2698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6280 -0.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 -2.8637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2267 -0.6102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9022 -0.1964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0955 1.8942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2982 1.5257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8081 -0.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2378 -0.7271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 1 6 4 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 20 1 1 0 0 0 0 21 2 1 0 0 0 0 22 3 1 0 0 0 0 23 5 1 0 0 0 0 24 6 1 0 0 0 0 25 10 1 0 0 0 0 26 13 1 0 0 0 0 27 15 1 0 0 0 0 28 16 1 0 0 0 0 29 17 1 0 0 0 0 30 18 1 0 0 0 0 31 19 1 0 0 0 0 M END > tacrine > -0.12 > 0 > 19 $$$$ MolID_297 Mrv1661301141710532D 57 59 0 0 0 0 999 V2000 -5.6291 -4.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9146 -5.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9146 -6.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2001 -6.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2001 -7.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4857 -7.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4857 -8.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2001 -9.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9146 -8.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9146 -7.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4857 -6.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4857 -5.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7712 -4.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0567 -5.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0567 -6.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7712 -6.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3422 -4.9663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6278 -5.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0867 -4.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8012 -5.3788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5156 -4.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8012 -6.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6291 -6.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6291 -7.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3435 -7.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0580 -7.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0580 -6.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3435 -6.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2166 -4.2518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3435 -4.5538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0416 -5.6807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0910 -5.3308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4612 -4.6895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7712 -7.4413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7712 -9.0913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2001 -9.9163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6291 -9.0913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9146 -7.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6675 -4.5740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7712 -4.1413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3422 -6.6163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4857 -7.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9980 -6.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2575 -6.1160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4570 -4.2290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2836 -4.2290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9281 -5.6807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2301 -4.5538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1031 -4.2518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0238 -6.2038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8012 -7.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6262 -6.2038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6291 -8.2663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7560 -8.5682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7725 -7.8538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7725 -6.2038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9269 -5.6204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 4 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 4 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 3 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 23 28 4 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 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 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > tamoxifen > 0.92 > 1 > 28 $$$$ MolID_298 Mrv1661301141710532D 30 30 0 0 0 0 999 V2000 0.7784 2.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7784 2.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0466 2.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6034 2.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7784 1.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4928 0.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4928 0.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7784 -0.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0639 0.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0639 0.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6034 2.9516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7784 3.7766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0466 2.9516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8088 2.4423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 1.5432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2691 1.3644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2876 1.3644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1867 1.5432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3656 2.4423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7784 0.4766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0704 0.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3177 0.8728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4555 -0.7601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1671 -0.4113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0608 -0.7555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7659 -1.1733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6501 0.4775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6516 -0.3466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1030 1.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7555 0.9849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 M END > t-butylcyclohexane > 0.61 > 1 > 10 $$$$ MolID_299 Mrv1661301141710532D 8 7 0 0 0 0 999 V2000 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.4289 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.1270 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 0.3020 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 M END > tefluranum > 0.27 > 1 > 7 $$$$ MolID_300 Mrv1661301141710532D 52 54 0 0 0 0 999 V2000 -0.7291 -8.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7291 -7.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4436 -7.4185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4436 -6.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7291 -6.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0146 -6.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0146 -7.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7291 -5.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0146 -4.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0146 -4.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6998 -3.7060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4143 -4.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4143 -4.9435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6998 -5.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6998 -6.1810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1288 -3.7060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8433 -4.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5577 -3.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2722 -4.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9867 -3.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7011 -4.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4156 -3.7060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1301 -4.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1301 -4.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4156 -5.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7011 -4.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9867 -5.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8446 -5.3560 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.5541 -8.6560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7291 -9.4810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0959 -8.6560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1580 -6.1810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6998 -7.0060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 -8.1329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1824 -4.6667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5527 -5.3080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7291 -3.7060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1288 -5.3560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1288 -2.8810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4730 -4.8557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2135 -4.8557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -2.9687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1875 -2.9687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9019 -4.8557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6425 -4.8557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3569 -2.9687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6164 -2.9687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8446 -3.7060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4156 -6.1810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1766 -5.5119 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8048 -6.1607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6510 -5.8452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 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 13 14 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 26 27 1 0 0 0 0 24 28 1 0 0 0 0 29 1 1 0 0 0 0 30 1 1 0 0 0 0 31 1 1 0 0 0 0 32 4 1 0 0 0 0 33 6 1 0 0 0 0 34 7 1 0 0 0 0 35 8 1 0 0 0 0 36 8 1 0 0 0 0 37 10 1 0 0 0 0 38 13 1 0 0 0 0 39 16 1 0 0 0 0 40 17 1 0 0 0 0 41 17 1 0 0 0 0 42 18 1 0 0 0 0 43 18 1 0 0 0 0 44 19 1 0 0 0 0 45 19 1 0 0 0 0 46 20 1 0 0 0 0 47 20 1 0 0 0 0 48 23 1 0 0 0 0 49 25 1 0 0 0 0 50 27 1 0 0 0 0 51 27 1 0 0 0 0 52 27 1 0 0 0 0 M END > temelastine > -1.88 > 0 > 28 $$$$ MolID_301 Mrv1661301141710532D 47 48 0 0 0 0 999 V2000 -3.6309 -5.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9164 -4.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5039 -5.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3289 -4.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2019 -4.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4874 -4.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7730 -3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0585 -4.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 -3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 -2.9306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0585 -2.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3704 -2.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3704 -1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 -1.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 -0.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3704 -0.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0849 -0.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7994 -0.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5139 -0.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5139 -1.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7994 -1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0849 -1.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0434 -4.6911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3453 -5.8181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2184 -6.1201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3962 -6.5255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 -5.9211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0017 -5.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5109 -4.1709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1154 -3.4817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9834 -3.7764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7730 -2.9306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0585 -4.9931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1093 -4.4449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4796 -3.8036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 -2.1056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0585 -1.6931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7730 -2.1056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8238 -3.2074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1940 -2.5661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0585 -0.8681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2435 0.2589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3704 0.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7994 0.7819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2283 -0.0431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2283 -1.6931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7994 -2.5181 0.0000 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 1 0 0 0 0 2 5 1 0 0 0 0 5 6 3 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 13 22 4 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 7 32 1 4 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 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 39 1 0 0 0 0 12 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 M END > terbinafine > 0.08 > 1 > 22 $$$$ MolID_302 Mrv1661301141710532D 76 79 0 0 0 0 999 V2000 7.3145 2.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 1.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 1.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 1.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 1.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0289 0.6820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0289 -0.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 -0.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 -0.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 0.6820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 -1.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0289 -1.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0289 -2.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7434 -3.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7434 -3.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4579 -4.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4579 -5.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7434 -5.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0289 -5.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0289 -4.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7434 -6.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7434 -7.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4579 -7.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4579 -8.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7434 -8.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0289 -8.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0289 -7.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9184 -6.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5059 -7.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6809 -7.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2684 -6.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6809 -5.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5059 -5.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5684 -6.3305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 -1.7930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 2.7445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 3.5695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 2.7445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7273 2.2352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9061 1.3361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8052 1.1573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8237 1.1573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7228 1.3361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9017 2.2352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7864 0.3550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4620 -0.8452 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8855 -0.5555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8425 0.3550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0289 -0.9680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8042 -2.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8042 -1.5109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2053 -2.6660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5756 -3.3073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4490 -3.4581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4747 -2.6487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2343 -4.5469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2312 -3.9807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6293 -5.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1179 -5.5880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0289 -5.9180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2667 -4.7773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7434 -4.6805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8650 -3.4595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3762 -3.7634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1723 -7.1555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1723 -8.8055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7434 -9.6305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 -8.8055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2667 -7.8838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0934 -6.3305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2684 -7.7595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4434 -6.3305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2684 -4.9016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3238 -5.5084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9397 -7.0673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8855 -1.3805 0.0000 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 1 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 22 27 4 0 0 0 0 21 28 1 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 28 33 4 0 0 0 0 21 34 1 0 0 0 0 11 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 23 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 29 70 1 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 33 74 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 M END > terfenadine > 0.64 > 1 > 35 $$$$ MolID_303 Mrv1661301141710532D 21 20 0 0 0 0 999 V2000 2.4591 -1.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6341 -1.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2216 -0.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9361 -0.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5071 -1.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8091 -0.0724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0159 -0.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4591 -2.3264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2841 -1.5014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4591 -0.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9448 -1.9547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5861 -2.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6505 0.0381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9361 0.4506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2216 0.0381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3991 -0.3815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 -0.9865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0057 -1.8545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3544 0.6648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5085 0.5894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8284 -0.2154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 M END > tert-amylmethylether > 0.17 > 1 > 7 $$$$ MolID_304 Mrv1661301141710532D 15 14 0 0 0 0 999 V2000 0.9820 -0.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9820 -0.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9820 0.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8070 -0.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1570 -0.0276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1570 -0.8526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9820 -1.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8070 -0.8526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8070 0.7974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9820 1.6224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1570 0.7974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3903 -0.6109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 -0.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3903 0.5558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 -0.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 M END > tert-butylalcohol > 0.11 > 1 > 5 $$$$ MolID_305 Mrv1661301141710532D 24 24 0 0 0 0 999 V2000 0.7575 2.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 2.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0675 2.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5825 2.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 1.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4720 0.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4720 0.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 -0.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0431 0.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0431 0.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5825 2.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 3.7949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0675 2.9699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8297 2.4606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6508 1.5615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2482 1.3827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2668 1.3827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1659 1.5615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3447 2.4606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2295 0.5805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9051 -0.6198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 -1.1551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6714 -0.3301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 0.5805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 M END > tert-butylbenzene > 0.43 > 1 > 10 $$$$ MolID_306 Mrv1661301141710532D 21 20 0 0 0 0 999 V2000 0.0702 -1.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0702 -1.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7847 -0.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7847 0.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7847 0.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6097 0.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0403 0.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7548 -1.9862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0702 -2.8112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8952 -1.9862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3831 -0.4719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7534 -1.1133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6097 0.9013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7847 1.7263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0403 0.9013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 -0.6859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1931 -0.5071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3719 0.3920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6660 0.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8559 -0.0479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3595 -0.6453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 M END > tert-butylethylether > 0.22 > 1 > 7 $$$$ MolID_307 Mrv1661301141710532D 18 17 0 0 0 0 999 V2000 1.5958 -1.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 -0.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8978 -0.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4688 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7708 -0.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0542 -0.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8813 -1.9991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0083 -2.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3103 -1.1741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7157 -0.3519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1113 0.3373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2432 0.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3611 -0.4667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3281 -1.0711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0334 -1.9391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3161 0.5796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5467 0.5042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 -0.3006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 M END > tert-butylmethylether > 0.36 > 1 > 6 $$$$ MolID_308 Mrv1661301141710532D 21 22 0 0 0 0 999 V2000 -0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3862 1.0091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6534 1.5388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1830 0.4992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -0.6979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5306 -2.3479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -3.1729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1806 -2.3479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 2 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 14 1 1 0 0 0 0 15 1 1 0 0 0 0 16 1 1 0 0 0 0 17 3 1 0 0 0 0 18 9 1 0 0 0 0 19 13 1 0 0 0 0 20 13 1 0 0 0 0 21 13 1 0 0 0 0 M END > theobromine > -0.29 > 0 > 13 $$$$ MolID_309 Mrv1661301141710532D 21 22 0 0 0 0 999 V2000 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 -0.2549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 0.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 1.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0395 1.8646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 7 10 1 0 0 0 0 4 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 3 13 4 0 0 0 0 14 1 1 0 0 0 0 15 1 1 0 0 0 0 16 1 1 0 0 0 0 17 10 1 0 0 0 0 18 10 1 0 0 0 0 19 10 1 0 0 0 0 20 11 1 0 0 0 0 21 12 1 0 0 0 0 M END > theophylline > -0.32 > 0 > 13 $$$$ MolID_310 Mrv1661301141710532D 16 16 0 0 0 0 999 V2000 0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -0.1553 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0996 0.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3296 -0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1501 -0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6350 -1.4039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 1.9393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0199 0.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3680 -1.6468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3085 -1.3456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1117 0.0876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7882 -0.2136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4555 -1.3177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2995 -2.1576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 1 5 4 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 M END > thiazole-22-aminoethyl > -0.42 > 0 > 8 $$$$ MolID_311 Mrv1661301141710532D 34 34 0 0 0 0 999 V2000 0.4069 4.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1248 3.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6551 2.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3729 1.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4396 1.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9032 1.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6177 0.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3322 1.2544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6177 0.0169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9032 -0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9032 -1.2206 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1887 0.0169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1887 0.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5257 1.2544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4335 1.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 2.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 3.7867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6891 4.8441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3683 4.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6656 3.5302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5370 2.8009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0037 3.4093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1574 2.5183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 1.1111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8205 2.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2364 1.9566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1354 1.2998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3322 -0.3956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5257 -0.3956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0953 1.3937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2239 2.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9554 2.4768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7437 3.2359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6781 1.9858 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 17 1 1 0 0 0 0 18 1 1 0 0 0 0 19 1 1 0 0 0 0 20 2 1 0 0 0 0 21 2 1 0 0 0 0 22 3 1 0 0 0 0 23 3 1 0 0 0 0 24 4 1 0 0 0 0 25 5 1 0 0 0 0 26 5 1 0 0 0 0 27 5 1 0 0 0 0 28 9 1 0 0 0 0 29 12 1 0 0 0 0 30 15 1 0 0 0 0 31 15 1 0 0 0 0 32 16 1 0 0 0 0 33 16 1 0 0 0 0 34 16 1 0 0 0 0 M END > thiopental > -0.19 > 0 > 16 $$$$ MolID_312 Mrv1661301141710532D 44 46 0 0 0 0 999 V2000 2.0399 -1.3263 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3254 -1.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3254 -2.5638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0399 -2.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0399 -3.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3254 -4.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3254 -5.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9928 -5.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 -6.3083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9129 -6.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -5.5237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6109 -3.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6109 -2.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6109 -1.3263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6109 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1035 -0.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1035 0.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6109 1.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3254 0.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3254 -0.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8635 -2.9283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 -2.2870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 -4.4906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8635 -3.8492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6109 -4.6263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7775 -5.2688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4280 -6.9758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1532 -5.6740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1643 -3.5191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1643 -4.0834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4402 -2.1691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0484 -2.4804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 -1.2440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3254 -0.9138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 -0.1367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5569 -0.7781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5569 1.4255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 0.7842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9812 1.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2407 1.8860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1490 0.7842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7787 1.4255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1006 -0.3709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1006 0.1934 0.0000 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 3 13 1 0 0 0 0 2 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 21 4 1 0 0 0 0 22 4 1 0 0 0 0 23 5 1 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 26 8 1 0 0 0 0 27 10 1 0 0 0 0 28 11 1 0 0 0 0 29 12 1 0 0 0 0 30 12 1 0 0 0 0 31 13 1 0 0 0 0 32 13 1 0 0 0 0 33 14 1 0 0 0 0 34 15 1 0 0 0 0 35 16 1 0 0 0 0 36 16 1 0 0 0 0 37 17 1 0 0 0 0 38 17 1 0 0 0 0 39 18 1 0 0 0 0 40 18 1 0 0 0 0 41 19 1 0 0 0 0 42 19 1 0 0 0 0 43 20 1 0 0 0 0 44 20 1 0 0 0 0 M END > thioperamide > -0.16 > 0 > 20 $$$$ MolID_313 Mrv1661301141710532D 51 54 0 0 0 0 999 V2000 4.3774 -2.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6629 -2.8807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6629 -3.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9484 -4.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2339 -3.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2339 -2.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9484 -2.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9484 -1.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2339 -1.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2339 -0.4057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9484 0.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6629 -0.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3774 0.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3774 0.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6629 1.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9484 0.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2339 1.2443 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5195 0.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5195 0.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8050 -0.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0905 0.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0905 0.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8050 1.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6239 -0.4057 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6239 -1.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7899 -3.1826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0918 -2.0557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9649 -1.7537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1162 -4.3949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4865 -3.7536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5782 -4.8554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3187 -4.8554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -3.7536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7806 -4.3949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7806 -2.1914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -2.8327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6629 -2.0557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5804 -1.1129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 -0.8307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -1.2786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7806 -1.9199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3522 -0.8589 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2023 -0.0051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0918 1.2443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6629 2.0693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8050 -1.2307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6239 1.2443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8050 2.0693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4489 -1.2307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6239 -2.0557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2011 -1.2307 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 10 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 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 40 1 0 0 0 0 9 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 20 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 M END > thioridazine > 0.26 > 1 > 25 $$$$ MolID_314 Mrv1661301141710532D 51 54 0 0 0 0 999 V2000 1.1350 -0.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6668 0.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4790 0.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0108 0.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7305 1.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2623 2.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0744 2.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3547 1.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1668 1.2241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8229 0.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 1.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3865 1.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5744 1.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0769 0.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7598 1.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 2.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2941 2.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8259 2.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6381 2.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0658 2.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2913 2.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0522 2.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6518 2.8846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5043 0.2995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6032 -0.8630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7657 -0.7642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8547 0.5436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3812 -0.5660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0777 -0.3144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3600 3.1097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 2.8581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8327 2.4702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2666 2.9476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7251 -0.0805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4216 0.1711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1062 1.9502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 1.0291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2181 1.5488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 0.4853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 -0.0016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4598 1.7127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5711 1.1265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2255 3.4479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6587 3.5340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 2.6102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2387 3.1465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5799 3.3514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 3.6585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5937 3.4717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8131 3.0253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3741 3.2833 0.0000 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 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 11 19 1 0 0 0 0 17 20 1 0 0 0 0 16 21 1 0 0 0 0 21 22 3 0 0 0 0 16 23 1 0 0 0 0 24 1 1 0 0 0 0 25 1 1 0 0 0 0 26 1 1 0 0 0 0 27 2 1 0 0 0 0 28 3 1 0 0 0 0 29 3 1 0 0 0 0 30 6 1 0 0 0 0 31 6 1 0 0 0 0 32 7 1 0 0 0 0 33 7 1 0 0 0 0 34 10 1 0 0 0 0 35 10 1 0 0 0 0 36 11 1 0 0 0 0 37 12 1 0 0 0 0 38 13 1 0 0 0 0 39 14 1 0 0 0 0 40 14 1 0 0 0 0 41 15 1 0 0 0 0 42 15 1 0 0 0 0 43 18 1 0 0 0 0 44 18 1 0 0 0 0 45 19 1 0 0 0 0 46 19 1 0 0 0 0 47 20 1 0 0 0 0 48 20 1 0 0 0 0 49 20 1 0 0 0 0 50 22 1 0 0 0 0 51 23 1 0 0 0 0 M END > tibolone > 0.4 > 1 > 23 $$$$ MolID_315 Mrv1661301141710532D 37 37 0 0 0 0 999 V2000 -4.4702 2.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7557 2.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0412 2.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3268 2.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3268 1.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0412 0.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7557 1.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6123 2.4756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8978 2.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 2.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5311 2.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2456 2.4756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9601 2.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6745 2.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9601 1.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 3.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0577 3.1901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1846 2.8881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8827 1.7611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0412 3.3006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6123 0.8256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0412 0.0006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4702 0.8256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2681 1.3259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5275 1.3259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 1.6506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6744 1.2506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1631 1.5328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2456 3.3006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9601 2.8881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8881 1.6787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4995 2.4756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8881 3.2725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4553 0.5855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4315 0.5611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7472 1.4852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5311 3.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 10 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 3 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 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 11 27 1 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 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 M END > toliprolol > 0.34 > 1 > 16 $$$$ MolID_316 Mrv1661301141710532D 15 15 0 0 0 0 999 V2000 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 M END > toluene > 0.36 > 1 > 7 $$$$ MolID_317 Mrv1661301141710532D 50 50 0 0 0 0 999 V2000 2.1910 1.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4765 0.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4765 0.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 -0.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 0.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 0.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7621 1.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1494 -1.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3747 -1.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 -0.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 -1.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9055 -1.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9055 -2.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6199 -2.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6199 -3.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 -4.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 -4.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0489 -5.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7634 -4.9063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0489 -6.1438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0489 -3.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6199 -1.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6035 0.5667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9055 1.6937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7785 1.9957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7760 -0.0043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4058 -0.6456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4058 1.5580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7760 0.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1323 2.0185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3918 2.0185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9289 -1.8922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8565 -1.5221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7478 -0.5293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4408 -1.2217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1836 -1.7046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3193 -1.9204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9055 0.0437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2949 -2.0122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4655 -3.1292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 -2.4313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9055 -4.0813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6199 -5.3188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4778 -5.3188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4614 -4.3833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7634 -3.2563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6364 -2.9543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0324 -1.9083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 -0.7813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2074 -0.4793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 14 13 1 4 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 4 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 16 21 1 0 0 0 0 12 22 1 0 0 0 0 23 1 1 0 0 0 0 24 1 1 0 0 0 0 25 1 1 0 0 0 0 26 5 1 0 0 0 0 27 5 1 0 0 0 0 28 6 1 0 0 0 0 29 6 1 0 0 0 0 30 7 1 0 0 0 0 31 7 1 0 0 0 0 32 8 1 0 0 0 0 33 8 1 0 0 0 0 34 8 1 0 0 0 0 35 9 1 0 0 0 0 36 9 1 0 0 0 0 37 9 1 0 0 0 0 10 38 1 4 0 0 0 39 11 1 0 0 0 0 40 13 1 0 0 0 0 41 14 1 0 0 0 0 42 15 1 0 0 0 0 43 17 1 0 0 0 0 44 19 1 0 0 0 0 45 21 1 0 0 0 0 46 21 1 0 0 0 0 47 21 1 0 0 0 0 48 22 1 0 0 0 0 49 22 1 0 0 0 0 50 22 1 0 0 0 0 M END > tretinoin > -0.49 > 0 > 22 $$$$ MolID_319 Mrv1661301141710532D 6 5 0 0 0 0 999 V2000 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7145 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 M END > trichloroethene > 0.3 > 1 > 5 $$$$ MolID_321 Mrv1661301141710532D 56 59 0 0 0 0 999 V2000 5.0614 -1.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7759 -1.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7759 -2.5482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0614 -2.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3470 -2.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3470 -1.7232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6325 -1.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -1.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2035 -1.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2035 -0.4857 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6325 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3470 -0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3470 0.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6325 1.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 0.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2035 1.1643 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4891 0.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4891 -0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7746 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0601 -0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0601 0.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7746 1.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6543 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3688 -0.8982 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2418 -1.2002 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0668 0.2288 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4904 -2.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4904 -3.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2048 -4.1982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4317 -0.5734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6912 -0.5734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5995 -1.6752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2292 -1.0339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6912 -3.6979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4317 -3.6979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 -2.5961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8936 -3.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3470 -0.8982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.8982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5478 -2.4604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2883 -2.4604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3799 -1.3586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7502 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6325 0.3393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1348 0.1717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0614 1.1643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6325 1.9893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7746 -1.3107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6543 1.1643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7746 1.9893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3140 -2.9127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9437 -2.2714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6668 -3.8336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0370 -4.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2048 -5.0232 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 10 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 3 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 20 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > triflumethazine > 1.51 > 1 > 30 $$$$ MolID_322 Mrv1661301141710532D 11 11 0 0 0 0 999 V2000 0.7145 2.0625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 2 8 4 0 0 0 0 8 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > trifluoroperazine > 1.44 > 1 > 9 $$$$ MolID_323 Mrv1661301141710532D 43 45 0 0 0 0 999 V2000 -4.2859 -0.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5714 -0.4474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5714 -1.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8569 -0.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1424 -0.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -0.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7135 -0.4474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7135 -1.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -1.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -2.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7135 -2.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -2.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -1.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7154 -1.2724 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7154 -0.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -0.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 0.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7154 1.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4299 0.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4299 -0.0349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7154 2.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7154 2.8526 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5404 2.0276 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1096 2.0276 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8734 0.6796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0003 0.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6984 -0.7493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3964 -1.2724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5714 -2.0974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7464 -1.2724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4867 0.7024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2272 0.7024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5127 -1.1846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7722 -1.1846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0577 0.7024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7982 0.7024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2158 -1.9297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1424 -2.9224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7135 -3.7474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7154 -2.9224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7135 1.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1444 1.2026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1444 -0.4474 0.0000 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 7 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 17 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 M END > triflupromazine > 1.44 > 1 > 24 $$$$ MolID_324 Mrv1661301141710532D 9 9 0 0 0 0 999 V2000 0.2382 0.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6507 0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1743 0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6915 1.5781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2151 1.5781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0210 -0.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4743 0.2223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9979 0.2223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5446 -0.5629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 M END > trimethylene > 0.03 > 1 > 3 $$$$ MolID_325 Mrv1661301141710532D 27 27 0 0 0 0 999 V2000 0.6152 2.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6152 1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6152 -0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0993 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0993 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8138 -0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6152 -1.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4402 2.2674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6152 3.0924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2098 2.2674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0993 1.8549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1532 1.0778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 1.7191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -0.4844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1532 0.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0993 -0.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8138 0.6174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8138 1.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6152 0.6174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5283 0.2049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5283 -0.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8138 -1.0326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0318 -1.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 -1.7471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 -0.8191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 M END > tripropylphosphine > 1.02 > 1 > 9 $$$$ MolID_326 Mrv1661301141710532D 8 7 0 0 0 0 999 V2000 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.4290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 3 1 0 0 0 0 6 3 1 0 0 0 0 7 4 1 0 0 0 0 8 4 1 0 0 0 0 M END > urea > -0.14 > 0 > 4 $$$$ MolID_327 Mrv1661301141710532D 71 72 0 0 0 0 999 V2000 -0.7880 -2.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3755 -2.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4495 -2.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7880 -3.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0735 -4.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6410 -3.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3555 -4.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0699 -3.6680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0699 -2.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7844 -4.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4989 -3.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2133 -4.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9278 -3.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6423 -4.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6423 -4.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9278 -5.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2133 -4.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3568 -5.3180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3568 -6.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3568 -3.6680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0712 -4.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2005 -4.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6130 -5.0970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5024 -3.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2169 -3.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9314 -3.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9314 -2.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2169 -2.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5024 -2.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6458 -2.0180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3603 -2.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6458 -3.6680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3603 -3.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0353 -2.1851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4722 -1.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3319 -1.6188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0370 -3.6680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1868 -3.3238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2163 -2.6490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7318 -2.1783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4437 -4.8178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2968 -4.8178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6410 -4.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0135 -3.1658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4987 -4.8930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9874 -4.6108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8133 -3.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7147 -2.3284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8858 -2.0388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8193 -4.9048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5074 -4.4778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2234 -3.2734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5399 -2.8440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3357 -2.9509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9278 -6.1430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7933 -5.6156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5318 -6.1430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3568 -6.9680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1818 -6.1430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6587 -4.7950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7857 -4.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4837 -3.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2169 -4.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2169 -1.1930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2169 -2.8430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3603 -1.6055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0748 -2.0180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0748 -2.8430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9923 -3.7858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5036 -4.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6458 -2.8430 0.0000 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 4 22 1 0 0 0 0 22 23 3 0 0 0 0 4 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 24 29 4 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 26 32 1 0 0 0 0 32 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 13 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 25 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 M END > verapamil > -0.64 > 0 > 33 $$$$ MolID_328 Mrv1661301141710532D 117125 0 0 1 0 999 V2000 4.3802 1.2536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7762 1.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3474 2.6822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5226 2.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6010 1.9963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4398 2.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0135 2.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7546 2.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5199 2.6053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1694 2.0966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0537 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2884 0.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6389 1.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8263 1.3379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0591 3.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5264 4.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6926 4.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0370 5.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2192 4.7925 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3959 4.8444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1405 5.6138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3900 5.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0337 3.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6333 3.3319 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2156 3.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9094 2.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3883 1.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9723 0.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7689 0.8308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3529 0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7596 -0.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9629 -0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3789 0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5916 0.9848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6443 -0.1876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7742 -1.0023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5892 -1.1305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9645 -1.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1336 -1.5222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7568 -2.0628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7094 -2.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8845 -2.2163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1101 -2.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6860 -3.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3631 -1.2274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7225 -1.7472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9519 -1.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3113 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1702 -0.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2331 -0.4127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4626 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3327 0.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9733 1.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7438 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8737 0.1072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7127 1.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1628 0.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5925 -0.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8220 -0.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5037 3.4880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6978 2.6443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5416 1.8384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6356 3.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9347 2.4048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7032 0.7711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1727 0.1548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8780 3.4023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6703 4.0570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2265 4.6138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6734 4.9892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5635 5.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8545 5.8094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0291 5.5834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2067 6.4361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4687 5.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 6.7669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 6.6047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5661 5.9985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3211 4.3839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8295 4.1860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4282 3.1110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0254 3.6703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1537 4.6509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7267 2.3942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 2.7991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7210 -0.2824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3321 -0.5767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7109 0.9913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8245 -1.0031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8517 1.7677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9885 -1.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2298 -2.2405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3398 -2.5999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6992 -1.4899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3347 -2.7717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9784 -3.2344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2618 -4.3662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3936 -4.0827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0037 -0.7075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0336 0.1397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5688 -0.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9656 -0.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1032 0.4020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6969 1.2226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2228 2.0031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4916 1.8865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5143 0.6271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1676 1.8337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0098 1.5774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3784 0.1983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0348 1.2691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4456 -0.1207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4073 -0.8026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0657 -0.3082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0345 -0.8834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3872 -1.3388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0157 1.1841 0.0000 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 1 0 0 0 0 5 2 1 6 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 4 0 0 0 0 6 14 4 0 0 0 0 7 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 1 0 0 0 21 22 1 0 0 0 0 19 23 1 0 0 0 0 24 23 1 0 0 0 0 24 25 1 0 0 0 0 17 25 1 0 0 0 0 24 26 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 1 0 0 0 27 28 4 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 28 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 27 34 4 0 0 0 0 35 33 1 1 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 32 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 6 0 0 0 39 41 1 1 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 39 45 1 0 0 0 0 45 46 1 1 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 50 45 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 55 54 1 0 0 0 0 55 50 1 0 0 0 0 35 55 1 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 35 57 1 0 0 0 0 50 58 1 1 0 0 0 58 59 1 0 0 0 0 60 4 1 0 0 0 0 61 4 1 0 0 0 0 62 4 1 0 0 0 0 63 9 1 0 0 0 0 64 10 1 0 0 0 0 65 11 1 0 0 0 0 66 12 1 0 0 0 0 67 15 1 0 0 0 0 68 15 1 0 0 0 0 69 16 1 0 0 0 0 70 16 1 0 0 0 0 71 18 1 0 0 0 0 72 18 1 0 0 0 0 73 20 1 0 0 0 0 74 21 1 0 0 0 0 75 21 1 0 0 0 0 76 22 1 0 0 0 0 77 22 1 0 0 0 0 78 22 1 0 0 0 0 79 23 1 0 0 0 0 80 23 1 0 0 0 0 24 81 1 1 0 0 0 82 25 1 0 0 0 0 83 25 1 0 0 0 0 84 26 1 0 0 0 0 85 26 1 0 0 0 0 86 30 1 0 0 0 0 87 30 1 0 0 0 0 88 30 1 0 0 0 0 89 31 1 0 0 0 0 90 34 1 0 0 0 0 36 91 1 6 0 0 0 92 38 1 0 0 0 0 93 38 1 0 0 0 0 94 38 1 0 0 0 0 95 40 1 0 0 0 0 96 44 1 0 0 0 0 97 44 1 0 0 0 0 98 44 1 0 0 0 0 45 99 1 1 0 0 0 100 49 1 0 0 0 0 101 49 1 0 0 0 0 102 49 1 0 0 0 0 103 51 1 0 0 0 0 104 52 1 0 0 0 0 105 53 1 0 0 0 0 106 53 1 0 0 0 0 55107 1 1 0 0 0 108 56 1 0 0 0 0 109 56 1 0 0 0 0 110 57 1 0 0 0 0 111 57 1 0 0 0 0 112 58 1 0 0 0 0 113 58 1 0 0 0 0 114 59 1 0 0 0 0 115 59 1 0 0 0 0 116 59 1 0 0 0 0 14117 1 0 0 0 0 M END > vinblastine > -0.07 > 0 > 59 $$$$ MolID_329 Mrv1661301141710532D 16 16 0 0 0 0 999 V2000 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 M END > vinylbenzene > 0.45 > 1 > 8 $$$$ MolID_331 Mrv1661301141710532D 16 16 0 0 0 0 999 V2000 -0.1457 3.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1457 2.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5687 1.9399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5687 1.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2362 0.6299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9812 -0.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1562 -0.1547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0987 0.6299 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6793 3.1774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1457 4.0024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9707 3.1774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9693 2.3044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5991 1.6631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2832 2.3524 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4662 -0.8221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3287 -0.8221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 9 1 1 0 0 0 0 10 1 1 0 0 0 0 11 1 1 0 0 0 0 12 2 1 0 0 0 0 13 2 1 0 0 0 0 14 3 1 0 0 0 0 15 6 1 0 0 0 0 16 7 1 0 0 0 0 M END > Y-G16 > -0.42 > 0 > 8 $$$$ MolID_332 Mrv1661301141710532D 28 29 0 0 0 0 999 V2000 0.6768 -1.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3442 -1.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0893 -2.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2643 -2.4575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0094 -1.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7753 -1.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9468 -0.6110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5742 -3.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3947 -3.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 -3.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5441 -4.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7236 -4.5461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2387 -3.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4182 -3.9649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0290 -5.1273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0641 -0.4595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2895 -0.4595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1567 -1.8162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9173 -1.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7148 -3.1926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1197 -0.8581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5709 -1.6361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0754 -2.1864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5061 -0.0045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7303 -2.2851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7001 -3.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6934 -5.8810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8495 -5.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 11 15 1 0 0 0 0 16 1 1 0 0 0 0 17 1 1 0 0 0 0 18 2 1 0 0 0 0 19 2 1 0 0 0 0 20 3 1 0 0 0 0 21 5 1 0 0 0 0 22 6 1 0 0 0 0 23 6 1 0 0 0 0 24 7 1 0 0 0 0 25 9 1 0 0 0 0 26 10 1 0 0 0 0 27 15 1 0 0 0 0 28 15 1 0 0 0 0 M END > zalcitabine > -1.18 > 0 > 15 $$$$ MolID_333 Mrv1661301141710532D 60 63 0 0 0 0 999 V2000 4.4576 1.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8155 1.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4576 0.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6533 0.1545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0082 0.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0082 1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6533 2.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 1.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5793 1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5793 0.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8648 0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8648 -0.5686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1504 0.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5641 0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2786 0.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9931 0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7075 0.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7075 1.4939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9931 1.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2786 1.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4220 1.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4220 2.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1365 3.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1365 3.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4220 4.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7075 3.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7075 3.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2009 2.1826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6412 2.6290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5588 0.7234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5588 1.4393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6412 -0.4663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2009 -0.0199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -0.6498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8368 2.8126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 2.6532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 2.7314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8648 1.9064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 -0.5686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5206 1.4061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2199 1.4061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9344 -0.4809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1939 -0.4809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5641 1.0814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3633 -0.4809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6228 -0.4809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5311 0.6209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1609 -0.0204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6228 2.6436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3633 2.6436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6466 2.0242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1353 2.3063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2456 1.8584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8753 1.2171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8509 2.7314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8509 4.3814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4220 5.2064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9931 4.3814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9197 3.3887 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 1 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 5 11 4 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 23 28 4 0 0 0 0 29 1 1 0 0 0 0 30 1 1 0 0 0 0 31 2 1 0 0 0 0 32 2 1 0 0 0 0 33 3 1 0 0 0 0 34 3 1 0 0 0 0 35 4 1 0 0 0 0 36 7 1 0 0 0 0 37 7 1 0 0 0 0 38 8 1 0 0 0 0 39 9 1 0 0 0 0 40 11 1 0 0 0 0 41 14 1 0 0 0 0 42 14 1 0 0 0 0 43 15 1 0 0 0 0 44 15 1 0 0 0 0 45 16 1 0 0 0 0 46 17 1 0 0 0 0 47 17 1 0 0 0 0 48 18 1 0 0 0 0 49 18 1 0 0 0 0 50 20 1 0 0 0 0 51 20 1 0 0 0 0 52 21 1 0 0 0 0 53 21 1 0 0 0 0 54 22 1 0 0 0 0 55 22 1 0 0 0 0 56 24 1 0 0 0 0 57 25 1 0 0 0 0 58 26 1 0 0 0 0 59 27 1 0 0 0 0 60 28 1 0 0 0 0 M END > zanapezil > 1.14 > 1 > 28 $$$$ MolID_334 Mrv1661301141710532D 32 33 0 0 0 0 999 V2000 -0.0498 4.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7643 4.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7643 3.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4787 3.1632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1932 3.5757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1932 4.4007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4787 4.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4787 5.6382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9077 3.1632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4787 2.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8113 1.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0662 1.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8912 1.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 1.8532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3762 0.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1966 0.4874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5813 0.4012 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 0.2392 0.4874 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0596 0.5737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3627 4.0987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6647 5.2257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 5.5276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0498 3.1632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9077 4.8132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2138 2.7127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.7100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 2.4467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4408 0.3335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7061 1.1977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7284 -0.3448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1607 -0.3952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0208 0.5253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 5 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 17 12 1 0 0 0 0 17 18 1 0 0 0 0 18 19 3 0 0 0 0 20 1 1 0 0 0 0 21 1 1 0 0 0 0 22 1 1 0 0 0 0 23 3 1 0 0 0 0 24 6 1 0 0 0 0 25 10 1 0 0 0 0 26 11 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 30 15 1 0 0 0 0 31 15 1 0 0 0 0 32 16 1 0 0 0 0 M CHG 2 17 -1 18 1 M END > Zidovudine > -0.72 > 0 > 19 $$$$ MolID_335 Mrv1661301141710532D 26 27 0 0 0 0 999 V2000 0.7145 5.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 2.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 2.1965 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 2.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 2.9812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 1.6153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4884 0.9479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 6.7661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 5.9411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 4.2911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.2911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 5.9411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 3.2361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2213 0.7050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4552 1.0062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9651 2.4395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6416 2.1383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3088 1.0341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 0.1942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 1 6 4 0 0 0 0 4 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 8 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > ZINC04226975 > -0.87 > 0 > 14 $$$$ MolID_336 Mrv1661301141710532D 54 57 0 0 0 0 999 V2000 -0.4169 -4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4169 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2975 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 -3.8542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 -4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2975 -5.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7265 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1554 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8699 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8699 -4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1554 -5.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 -4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5844 -3.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2988 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0133 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7278 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4423 -3.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1567 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9104 -3.5186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4624 -4.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2874 -4.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6999 -4.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2874 -5.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4624 -5.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0499 -4.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2430 -4.6747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2405 -4.7271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8703 -5.3685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8703 -3.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2405 -3.8062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 -2.7044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0727 -2.7044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4654 -5.3685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8356 -4.7271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0727 -5.8289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 -5.8289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0967 -2.7044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3562 -2.7044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1554 -2.6167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5844 -5.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1554 -5.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2591 -5.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9286 -4.5914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6691 -4.5914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3836 -2.7044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6431 -2.7044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3575 -4.5914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0980 -4.5914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4423 -2.6167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6999 -3.4172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5249 -4.8462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6999 -6.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0499 -6.2751 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 26 27 4 0 0 0 0 19 27 4 0 0 0 0 28 1 1 0 0 0 0 29 1 1 0 0 0 0 30 2 1 0 0 0 0 31 2 1 0 0 0 0 32 3 1 0 0 0 0 33 3 1 0 0 0 0 34 5 1 0 0 0 0 35 5 1 0 0 0 0 36 6 1 0 0 0 0 37 6 1 0 0 0 0 38 7 1 0 0 0 0 39 7 1 0 0 0 0 40 9 1 0 0 0 0 41 11 1 0 0 0 0 42 12 1 0 0 0 0 43 13 1 0 0 0 0 44 15 1 0 0 0 0 45 15 1 0 0 0 0 46 16 1 0 0 0 0 47 16 1 0 0 0 0 48 17 1 0 0 0 0 49 17 1 0 0 0 0 50 18 1 0 0 0 0 51 22 1 0 0 0 0 52 23 1 0 0 0 0 53 24 1 0 0 0 0 54 25 1 0 0 0 0 M END > zolantidine > 0.14 > 1 > 27 $$$$ MolID_337 Mrv1661301141710532D 44 46 0 0 0 0 999 V2000 -2.6687 -0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8437 -0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4312 0.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6062 0.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1937 -0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6062 -1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4312 -1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6313 -0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1162 -0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9008 -0.2675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6153 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3298 -0.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3298 -1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6153 -1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9008 -1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1162 -1.3474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0442 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8613 0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4133 1.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2203 1.2136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1584 2.1698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3514 2.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7104 2.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6687 0.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4937 -0.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6687 -1.5050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8437 0.7490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1937 0.7490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1937 -2.1089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8437 -2.1089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6153 0.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0442 -1.5050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6153 -2.3300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4567 -0.5695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 0.5575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6317 0.8595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2171 1.2875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0632 0.5632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5229 3.1483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4556 2.5128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1799 1.5343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 2.2309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2624 3.3960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0973 3.3349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 15 16 4 0 0 0 0 8 16 4 0 0 0 0 12 17 1 0 0 0 0 9 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 11 31 1 0 0 0 0 13 32 1 0 0 0 0 14 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 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > zolpidem > -0.48 > 0 > 23 $$$$ MolID_25 Mrv1661301141710532D 14 13 0 0 0 0 999 V2000 0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.1270 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 1.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -0.1105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1915 0.7145 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8933 1.8642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1528 1.8642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8672 -0.0227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6077 -0.0227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 1.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -0.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 1 7 1 0 0 0 0 8 1 1 0 0 0 0 9 1 1 0 0 0 0 10 2 1 0 0 0 0 11 2 1 0 0 0 0 12 5 1 0 0 0 0 13 5 1 0 0 0 0 14 6 1 0 0 0 0 M END > 2-(2-fluoro-ethyl)-isothiourea > -0.27 > 0 > 7 $$$$ MolID_31 Mrv1661301141710532D 23 22 0 0 0 0 999 V2000 -0.1703 0.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5442 1.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2587 0.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9732 1.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9732 2.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6876 0.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4021 1.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5828 1.5671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8847 0.4401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2422 0.1381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9145 2.0024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1740 2.0024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8884 0.1154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6289 0.1154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2587 1.6776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 1.8766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3857 2.8046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3898 2.6735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3174 0.1154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0579 0.1154 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5664 0.4566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2209 1.1642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7578 2.0095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 M END > 2-methylheptane > 0.86 > 1 > 7 $$$$ MolID_39 Mrv1661301141710532D 20 19 0 0 0 0 999 V2000 -0.1914 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 1.4290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8933 1.8642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1528 1.8642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 2.3645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 2.3645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2962 -0.0227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0367 -0.0227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0954 1.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 1.8415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 M RAD 3 3 2 4 2 5 2 M END > 3-methylhexane > 0.9 > 1 > 7 $$$$ MolID_131 Mrv1661301141710532D 21 21 0 0 0 0 999 V2000 0.7827 2.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7827 1.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4971 0.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4971 0.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7827 -0.3428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0682 0.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0682 0.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6077 2.1322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7827 2.9572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0423 2.1322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0682 1.7197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 0.9427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9505 1.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9505 -0.6196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 0.0217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4124 -1.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 -1.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7554 0.0217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3851 -0.6196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 1.1769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 0.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 M END > cyclohexylmethane > 0.96 > 1 > 7 $$$$ MolID_175 Mrv1661301141710532D 23 22 0 0 0 0 999 V2000 1.7605 1.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 2.5566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 2.2547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 1.1277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1047 0.6924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8453 0.6924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5597 2.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8192 2.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5337 0.6924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2742 0.6924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9887 2.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2482 2.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9626 0.6924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7031 0.6924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4599 1.1277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 2.2547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6349 2.5566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 M END > heptane > 0.76 > 1 > 7 $$$$ MolID_191 Mrv1661301141710532D 17 16 0 0 0 0 999 V2000 1.1106 2.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6981 1.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1269 1.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1106 0.7169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6981 0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1106 -0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1269 0.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8251 1.7333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5231 2.8603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3962 2.5583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2856 2.1458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7102 2.0147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8413 1.0189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0867 0.6345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7900 0.4932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7971 -0.4786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1258 -0.7829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 1 1 0 0 0 0 9 1 1 0 0 0 0 10 1 1 0 0 0 0 11 2 1 0 0 0 0 12 3 1 0 0 0 0 13 3 1 0 0 0 0 14 3 1 0 0 0 0 15 7 1 0 0 0 0 16 7 1 0 0 0 0 17 7 1 0 0 0 0 M END > isopropylacetate > 0.4 > 1 > 7 $$$$ MolID_211 Mrv1661301141710532D 11 10 0 0 0 0 999 V2000 0.8236 -0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1091 -1.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1091 -2.0617 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6053 -0.8242 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 0.8258 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 0.0008 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 0.0008 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 -1.5135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6472 -0.8722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 -1.6492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 M END > MP001-772-915 > 0.35 > 1 > 8 $$$$ MolID_22 Mrv1661301141710532D 24 23 0 0 0 0 999 V2000 1.0461 1.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 1.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9039 1.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6184 1.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 1.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 1.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 2.1426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 1.0157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4586 0.7137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1308 2.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 2.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1047 0.6909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8453 0.6909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5597 2.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8192 2.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5337 0.6909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2742 0.6909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9887 2.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2482 2.5779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 0.6032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 1.4282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 2.6657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 M END > 1-octene > 0.74 > 1 > 8 $$$$ MolID_30 Mrv1661301141710532D 26 25 0 0 0 0 999 V2000 1.6769 1.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3914 1.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3914 0.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1059 1.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8203 1.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5348 1.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2493 1.3736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9638 1.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0894 2.5006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 2.1986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2644 1.0717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6769 0.9611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 -0.0347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8039 -0.1658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1883 0.7622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4761 2.5234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7356 2.5234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3171 0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8203 2.1986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1668 2.3164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6781 2.5986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8790 0.6364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6195 0.6364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1646 0.9859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7883 1.7599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2150 2.5719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 M END > 2-Methyloctane > 0.98 > 1 > 8 $$$$ MolID_94 Mrv1661301141710532D 20 19 0 0 0 0 999 V2000 1.7273 1.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1562 1.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8707 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5851 1.8070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2996 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0141 1.8070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2996 0.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1398 2.5215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0128 2.2195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3148 1.0926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0715 0.6573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8120 0.6573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5265 2.5443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7859 2.5443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5004 0.6573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2409 0.6573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4746 0.5695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2996 -0.2555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1246 0.5695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 1 1 0 0 0 0 10 1 1 0 0 0 0 11 1 1 0 0 0 0 12 2 1 0 0 0 0 13 2 1 0 0 0 0 14 3 1 0 0 0 0 15 3 1 0 0 0 0 16 4 1 0 0 0 0 17 4 1 0 0 0 0 18 8 1 0 0 0 0 19 8 1 0 0 0 0 20 8 1 0 0 0 0 M END > butylacetate > 0.28 > 1 > 8 $$$$ MolID_123 Mrv1661301141710532D 11 10 0 0 0 0 999 V2000 0.8236 -0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1091 -1.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1091 -2.0617 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6053 -0.8242 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 0.8258 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 0.0008 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 0.0008 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 -1.5135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6472 -0.8722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 -1.6492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 M END > CID23235109 > 0.27 > 1 > 8 $$$$ MolID_157 Mrv1661301141710532D 18 18 0 0 0 0 999 V2000 -0.0008 2.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7136 2.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7136 1.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 0.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7136 -0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 0.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4117 3.1890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7153 2.8870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4133 1.7600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5372 2.1100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 2.7513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1426 1.2370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1426 -0.4130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7136 -1.2380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7153 -0.4130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7153 1.2370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 M END > ethylbenzene > 0.22 > 1 > 8 $$$$ MolID_167 Mrv1661301141710532D 13 12 0 0 0 0 999 V2000 -0.6051 -2.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1094 -2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1094 -1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8238 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8238 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8238 0.8257 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 0.0007 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.0007 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3196 -2.0618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6051 -3.2993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8238 -2.4743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2772 -1.5136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6474 -0.8723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 M END > fluoromar > 0.13 > 1 > 8 $$$$ MolID_176 Mrv1661301141710532D 24 24 0 0 0 0 999 V2000 0.8366 2.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8366 1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5511 0.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5511 0.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8366 -0.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1221 0.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1221 0.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5924 1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6616 2.2372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8366 3.0622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0116 2.2372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1221 1.8247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3747 1.0476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0044 1.6889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0044 -0.5146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3747 0.1267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4663 -0.9751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2069 -0.9751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7015 0.1267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3312 -0.5146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8366 0.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8059 2.2091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4174 1.4122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8059 0.6153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 M END > hexahydro-o-xylene > 1.07 > 1 > 8 $$$$ MolID_186 Mrv1661301141710532D 20 19 0 0 0 0 999 V2000 -0.2560 0.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4585 1.0797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4585 1.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1729 0.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8874 1.0797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6019 0.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3163 1.0797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6019 -0.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6685 1.3816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9705 0.2547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1565 -0.0473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2560 1.4922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2554 1.6911 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8710 2.6191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1249 2.4880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8027 -0.0701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5432 -0.0701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -0.1578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6019 -0.9828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4269 -0.1578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 9 1 1 0 0 0 0 10 1 1 0 0 0 0 11 1 1 0 0 0 0 12 2 1 0 0 0 0 13 3 1 0 0 0 0 14 3 1 0 0 0 0 15 3 1 0 0 0 0 16 4 1 0 0 0 0 17 4 1 0 0 0 0 18 8 1 0 0 0 0 19 8 1 0 0 0 0 20 8 1 0 0 0 0 M END > Isobutylacetate > 0.45 > 1 > 8 $$$$ MolID_21 Mrv1661301141710532D 27 26 0 0 0 0 999 V2000 2.9980 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7138 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 3.2704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 2.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5855 1.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3422 1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0828 1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7972 3.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0567 3.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7712 1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5117 1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2262 3.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4857 3.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2001 1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9406 1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6551 3.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9146 3.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 1.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4283 2.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7138 3.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 M END > 1-Nonene > 0.86 > 1 > 9 $$$$ MolID_188 Mrv1661301141710532D 29 28 0 0 0 0 999 V2000 1.0127 1.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7272 1.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 1.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1561 1.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8706 1.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5851 1.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2995 1.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0140 1.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2995 0.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6002 2.1380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2983 1.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 0.7091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0975 2.5733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3569 2.5733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0714 0.6863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8119 0.6863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5264 2.5733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7859 2.5733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5003 0.6863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2409 0.6863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9553 2.5733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2148 2.5733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2995 2.2485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2275 1.0391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8390 1.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2275 2.6329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4745 0.5985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2995 -0.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1245 0.5985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 M END > isononane > 0.98 > 1 > 9 $$$$ MolID_189 Mrv1661301141710532D 23 22 0 0 0 0 999 V2000 1.7082 1.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4227 1.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1372 1.8288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8517 1.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5661 1.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2806 1.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9951 1.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2806 0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4227 0.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1207 2.5432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9938 2.2413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2957 1.1143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4814 0.6790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 0.6790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9364 2.5660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1959 2.5660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2806 2.2413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2086 1.0319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8201 1.8288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2086 2.6256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4556 0.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2806 -0.2337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1056 0.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 2 9 2 0 0 0 0 10 1 1 0 0 0 0 11 1 1 0 0 0 0 12 1 1 0 0 0 0 13 4 1 0 0 0 0 14 4 1 0 0 0 0 15 5 1 0 0 0 0 16 5 1 0 0 0 0 17 6 1 0 0 0 0 18 7 1 0 0 0 0 19 7 1 0 0 0 0 20 7 1 0 0 0 0 21 8 1 0 0 0 0 22 8 1 0 0 0 0 23 8 1 0 0 0 0 M END > Isopentylacetate > 0.55 > 1 > 9 $$$$ MolID_151 Mrv1661301141710532D 12 11 0 0 0 0 999 V2000 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 2.8579 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 2.1434 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.1270 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 0.3020 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 2.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 4 12 1 0 0 0 0 M END > enflurane > 0.22 > 1 > 10 $$$$ MolID_187 Mrv1661301141710532D 12 11 0 0 0 0 999 V2000 0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.4290 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.1270 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 0.3020 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -2.1434 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4289 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 7 12 1 0 0 0 0 M END > isoflurane > 0.37 > 1 > 10 $$$$ MolID_14 Mrv1661301141710532D 24 23 0 0 0 0 999 V2000 2.2836 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7138 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 2.5559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 1.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 3.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7972 3.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0567 3.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7712 1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5117 1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2262 3.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4857 3.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2001 1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9406 1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 1.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4283 2.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7138 3.3809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 M END > 1,4-divinyloxybutane > 0.12 > 1 > 10 $$$$ MolID_18 Mrv1661301141710532D 30 29 0 0 0 0 999 V2000 2.2836 2.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 2.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 2.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 2.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 2.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 2.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 2.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 2.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 2.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7138 2.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 2.8573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 1.7303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6961 1.4283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3683 3.2926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6278 3.2926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3422 1.4056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0828 1.4056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7972 3.2926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0567 3.2926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7712 1.4056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5117 1.4056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2262 3.2926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4857 3.2926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2001 1.4056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9406 1.4056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6551 3.2926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9146 3.2926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 1.3178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4283 2.1428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7138 3.3803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 M END > 1-decene > 0.96 > 1 > 10 $$$$ MolID_32 Mrv1661301141710532D 32 31 0 0 0 0 999 V2000 2.9678 2.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6822 2.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3967 2.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1112 2.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8257 2.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5401 2.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2546 2.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9691 2.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6835 2.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9691 1.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3803 3.2659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2533 2.9639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5553 1.8370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3120 1.4017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0525 1.4017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7670 3.2887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0265 3.2887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7409 1.4017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4814 1.4017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1959 3.2887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4554 3.2887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1699 1.4017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9104 1.4017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6249 3.2887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8843 3.2887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9691 2.9639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8971 1.7545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5085 2.5514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8971 3.3483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 1.3139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9691 0.4889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7941 1.3139 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 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 24 1 0 0 0 0 7 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 M END > 2-methylnonane > 1.05 > 1 > 10 $$$$ MolID_66 Mrv1661301141710532D 23 23 0 0 0 0 999 V2000 -0.0434 3.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0434 2.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6711 2.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6711 1.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3855 0.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3855 0.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6711 -0.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0434 0.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0434 0.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7579 2.1199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7816 3.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0434 4.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8684 3.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6711 2.9449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4463 1.8377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4463 2.4021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2101 0.8562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 -0.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6711 -1.1801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7579 -0.3551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7579 1.2949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2112 2.8092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5815 2.1679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 2 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 M END > amphetamine > 0.93 > 1 > 10 $$$$ MolID_81 Mrv1661301141710532D 22 22 0 0 0 0 999 V2000 -0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 4.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 2.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 2.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4533 1.7857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5381 2.1105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 2.7518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 M END > betahistine > -0.34 > 0 > 10 $$$$ MolID_99 Mrv1661301141710532D 18 18 0 0 0 0 999 V2000 0.6800 2.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6800 1.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3474 0.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0925 -0.0542 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2675 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0126 0.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2174 -0.7217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0379 -0.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5228 -1.3029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3735 0.1182 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5050 2.0403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6800 2.8653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1450 2.0403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1321 0.9853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1181 -1.4754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3433 -1.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8885 0.7857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1939 0.2045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 2 6 4 0 0 0 0 7 5 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 1 1 0 0 0 0 12 1 1 0 0 0 0 13 1 1 0 0 0 0 14 3 1 0 0 0 0 15 7 1 0 0 0 0 16 9 1 0 0 0 0 17 10 1 0 0 0 0 18 10 1 0 0 0 0 M END > CDS1000170 > -0.04 > 0 > 10 $$$$ MolID_135 Mrv1661301141710532D 32 31 0 0 0 0 999 V2000 2.2836 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7138 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 2.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 1.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6961 1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3683 3.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6278 3.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3422 1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0828 1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7972 3.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0567 3.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7712 1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5117 1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2262 3.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4857 3.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2001 1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9406 1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6551 3.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9146 3.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6291 1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3696 1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1263 1.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4283 2.9684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3013 3.2704 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 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 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 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 M END > decane > 0.67 > 1 > 10 $$$$ MolID_192 Mrv1661301141710532D 21 22 0 0 0 0 999 V2000 0.7159 -0.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 -0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1449 -0.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8593 -0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5738 -0.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5738 -1.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8593 -1.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1449 -1.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 -1.6508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7159 -1.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2626 0.2759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1077 -0.3654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8007 0.7364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0601 0.7364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8593 0.8242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2883 -0.0008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2883 -1.6508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8593 -2.4758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 -2.4758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1077 -1.2863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2626 -1.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 M END > kusol > 0.67 > 1 > 10 $$$$ MolID_42 Mrv1661301141710532D 15 15 0 0 0 0 999 V2000 0.7144 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 1.6500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.5230 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 1.9520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 1 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 3 11 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 M END > 4-chlorobenzotrifluoride > 0.17 > 1 > 11 $$$$ MolID_172 Mrv1661301141710532D 17 17 0 0 0 0 999 V2000 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 1 6 4 0 0 0 0 6 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 3 11 1 0 0 0 0 12 1 1 0 0 0 0 13 2 1 0 0 0 0 14 5 1 0 0 0 0 15 7 1 0 0 0 0 16 10 1 0 0 0 0 17 11 1 0 0 0 0 M END > gentisicacid > 0.09 > 1 > 11 $$$$ MolID_97 Mrv1661301141710532D 21 20 0 0 0 0 999 V2000 4.4270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 2.5559 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 2.1434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 3.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 2.1434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7138 2.5559 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2849 0.9059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7972 3.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0567 3.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3422 1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0828 1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 1.3184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6551 3.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9146 3.2931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6291 1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3696 1.4062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 13 1 1 0 0 0 0 14 1 1 0 0 0 0 15 2 1 0 0 0 0 16 2 1 0 0 0 0 17 4 1 0 0 0 0 18 8 1 0 0 0 0 19 8 1 0 0 0 0 20 9 1 0 0 0 0 21 9 1 0 0 0 0 M END > carmustine > -0.52 > 0 > 12 $$$$ MolID_10 Mrv1661301141710532D 23 24 0 0 0 0 999 V2000 -1.4087 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -0.6979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -2.1269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5357 -2.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1056 -1.8657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2192 0.1257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8605 -0.2446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 0.7541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.9521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 0.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 -1.5229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -2.3479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 11 12 4 0 0 0 0 4 12 4 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 5 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 M END > 62 > -1.4 > 0 > 12 $$$$ MolID_79 Mrv1661301141710532D 23 23 0 0 0 0 999 V2000 -0.7151 3.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 3.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 2.4746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7138 2.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4283 2.4746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7138 1.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4283 0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4283 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7138 -0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 0.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7138 -1.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3026 4.4266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4296 4.1246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1276 2.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8230 3.3476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4527 3.9889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1428 1.2371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1428 -0.4129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 -0.4129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 1.2371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 -1.6504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4283 -1.6504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 9 12 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 M END > benzocaine > 0.27 > 1 > 12 $$$$ MolID_154 Mrv1661301141710532D 23 23 0 0 0 0 999 V2000 -0.0549 3.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0549 2.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6596 1.9950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6596 1.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3741 0.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3741 -0.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6596 -0.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0549 -0.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0549 0.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7693 1.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7693 1.9950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4838 0.7575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7701 3.2325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0549 4.0575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8799 3.2325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7693 2.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6596 2.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0886 1.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0886 -0.4800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6596 -1.3050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7693 -0.4800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1983 1.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4838 -0.0675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 13 1 1 0 0 0 0 14 1 1 0 0 0 0 15 1 1 0 0 0 0 16 2 1 0 0 0 0 17 2 1 0 0 0 0 18 5 1 0 0 0 0 19 6 1 0 0 0 0 20 7 1 0 0 0 0 21 8 1 0 0 0 0 22 12 1 0 0 0 0 23 12 1 0 0 0 0 M END > ethenzamide > -0.05 > 0 > 12 $$$$ MolID_58 Mrv1661301141710532D 27 28 0 0 0 0 999 V2000 3.6970 0.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 0.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4595 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 -0.9243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6345 -0.2098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 0.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7371 -0.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0475 0.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0475 0.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7371 1.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6345 1.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 1.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4595 1.2191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6970 -0.3204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5220 0.5046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6970 1.3296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2845 1.2191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6129 -1.0345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2979 -0.8612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8969 -0.9722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8645 -0.0227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4092 -0.6494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4092 1.6586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8645 1.0320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2319 1.8244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4821 0.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4595 2.0441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 2 13 1 0 0 0 0 14 1 1 0 0 0 0 15 1 1 0 0 0 0 16 1 1 0 0 0 0 17 2 1 0 0 0 0 18 5 1 0 0 0 0 19 7 1 0 0 0 0 20 7 1 0 0 0 0 21 8 1 0 0 0 0 22 8 1 0 0 0 0 23 9 1 0 0 0 0 24 9 1 0 0 0 0 25 10 1 0 0 0 0 26 10 1 0 0 0 0 27 13 1 0 0 0 0 M END > alaptide > -0.26 > 0 > 13 $$$$ MolID_71 Mrv1661301141710532D 21 21 0 0 0 0 999 V2000 1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6039 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 14 1 1 0 0 0 0 15 1 1 0 0 0 0 16 1 1 0 0 0 0 17 6 1 0 0 0 0 18 7 1 0 0 0 0 19 8 1 0 0 0 0 20 9 1 0 0 0 0 21 12 1 0 0 0 0 M END > aspirin > -0.61 > 0 > 13 $$$$ MolID_73 Mrv1661301141710532D 25 25 0 0 0 0 999 V2000 -0.2491 1.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5634 1.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0937 1.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8082 0.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5226 1.2027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8082 -0.0348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0937 -0.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0937 -1.2723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 -0.0348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3792 0.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3352 1.2027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6240 1.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3418 2.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 2.4783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8324 2.2748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 1.4434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3362 2.1235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 2.5546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5226 -0.4473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3352 -0.4473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2858 1.3421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4143 2.0713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1632 2.5323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7644 3.3186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 3.2956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 14 1 1 0 0 0 0 15 1 1 0 0 0 0 16 1 1 0 0 0 0 17 2 1 0 0 0 0 18 2 1 0 0 0 0 19 6 1 0 0 0 0 20 9 1 0 0 0 0 21 12 1 0 0 0 0 22 12 1 0 0 0 0 23 13 1 0 0 0 0 24 13 1 0 0 0 0 25 13 1 0 0 0 0 M END > barbital > -0.14 > 0 > 13 $$$$ MolID_129 Mrv1661301141710532D 25 26 0 0 0 0 999 V2000 1.4344 -3.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9495 -2.3563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1245 -2.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1304 -1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5370 -1.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2044 -1.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9891 -1.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 -3.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0249 -3.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5098 -4.4448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3303 -4.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6658 -3.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1809 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 -3.5086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9193 -3.6912 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1019 -2.5388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 -3.0914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7035 -0.9782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9429 -1.7149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9243 -0.3583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1497 -0.3583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 -4.4417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8152 -5.0260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4863 -3.5187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5165 -2.1838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 2 0 0 0 0 3 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 14 1 1 0 0 0 0 15 1 1 0 0 0 0 16 1 1 0 0 0 0 17 3 1 0 0 0 0 18 4 1 0 0 0 0 19 4 1 0 0 0 0 20 5 1 0 0 0 0 21 5 1 0 0 0 0 22 9 1 0 0 0 0 23 11 1 0 0 0 0 24 12 1 0 0 0 0 25 13 1 0 0 0 0 M END > cotinine > -0.22 > 0 > 13 $$$$ MolID_37 Mrv1661301141710532D 29 29 0 0 0 0 999 V2000 -0.6641 2.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2516 2.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5734 2.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 2.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8109 2.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6359 2.8761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 3.5905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5734 1.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2879 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2879 0.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5734 -0.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1411 0.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1411 0.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5734 2.9866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0504 3.2886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0766 3.5905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3786 2.4636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9409 1.7083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2996 1.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4464 1.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0877 1.7083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8109 4.3050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5734 3.5905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0991 0.7741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 -0.3134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5734 -1.1384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8555 -0.3134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9523 0.7741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 2.9866 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 3 14 1 0 0 0 0 15 1 1 0 0 0 0 16 1 1 0 0 0 0 17 1 1 0 0 0 0 18 2 1 0 0 0 0 19 2 1 0 0 0 0 20 4 1 0 0 0 0 21 4 1 0 0 0 0 22 7 1 0 0 0 0 23 7 1 0 0 0 0 24 9 1 0 0 0 0 25 10 1 0 0 0 0 26 11 1 0 0 0 0 27 12 1 0 0 0 0 28 13 1 0 0 0 0 29 14 1 0 0 0 0 M END > 3-hydroxy-3-phenylpentamide > 0.04 > 1 > 14 $$$$ MolID_49 Mrv1661301141710532D 28 28 0 0 0 0 999 V2000 1.5814 3.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0511 2.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 1.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8029 1.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5174 0.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2319 1.2039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5174 -0.0336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8029 -0.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8029 -1.2711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0885 -0.0336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0885 0.7914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6260 1.2039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2726 1.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5548 2.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2134 2.7128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1117 3.8751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9494 3.7734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7024 3.3588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8635 2.4678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7457 1.1214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1085 1.5537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2319 -0.4461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6260 -0.4461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5177 2.0725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3891 1.3432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 3.1853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2492 2.4263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 1.9353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 15 1 1 0 0 0 0 16 1 1 0 0 0 0 17 1 1 0 0 0 0 18 2 1 0 0 0 0 19 2 1 0 0 0 0 20 3 1 0 0 0 0 21 3 1 0 0 0 0 22 7 1 0 0 0 0 23 10 1 0 0 0 0 24 13 1 0 0 0 0 25 13 1 0 0 0 0 26 14 1 0 0 0 0 27 14 1 0 0 0 0 28 14 1 0 0 0 0 M END > 5-ethyl-5-propyl-1,3-diazinane-2,4,6-trione > 0.09 > 1 > 14 $$$$ MolID_69 Mrv1661301141710532D 26 27 0 0 0 0 999 V2000 0.7317 -0.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 -1.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3991 -1.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1442 -2.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6291 -3.1555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3192 -2.4881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 -1.7035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7204 -1.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1657 -3.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 -3.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3151 -4.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1356 -4.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4711 -3.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9862 -3.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5567 -0.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 0.4315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 -0.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1838 -1.4485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4654 -0.6639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5050 -1.1936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9753 -2.2331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9903 -3.9954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0205 -5.3303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6205 -5.1578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2916 -3.6505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 -2.8092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 3 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > antipyrine > -0.11 > 0 > 14 $$$$ MolID_91 Mrv1661301141710532D 29 29 0 0 0 0 999 V2000 1.4289 -4.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 -3.4111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -4.5381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 -4.8401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5137 -2.9759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7732 -2.9759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4876 -4.8629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2281 -4.8629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9426 -2.9759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2021 -2.9759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -6.1881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -6.1881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5736 -4.9506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 11 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > butamben > 0.42 > 1 > 14 $$$$ MolID_127 Mrv1661301141710532D 23 24 0 0 0 0 999 V2000 2.0359 -1.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7033 -1.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4484 -2.5698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6234 -2.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3685 -1.7851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1385 -3.2372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 -3.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1669 -3.8184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9874 -3.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 -2.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8380 -2.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0176 -2.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4674 -1.7298 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1686 -4.5721 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4232 -0.5718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 -0.5718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5158 -1.9284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2764 -1.1917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9333 -3.2372 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 -3.9909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4723 -4.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1736 -1.5574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 12 13 1 0 0 0 0 8 14 1 0 0 0 0 15 1 1 0 0 0 0 16 1 1 0 0 0 0 17 2 1 0 0 0 0 18 2 1 0 0 0 0 19 3 1 0 0 0 0 20 6 1 0 0 0 0 21 9 1 0 0 0 0 22 10 1 0 0 0 0 23 11 1 0 0 0 0 M END > clonidine > 0.12 > 1 > 14 $$$$ MolID_132 Mrv1661301141710532D 28 30 0 0 0 0 999 V2000 1.6420 -1.7074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7118 -2.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3425 -2.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 -1.4625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8807 -0.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0586 -0.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 -1.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2490 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9959 -1.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0658 -1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3889 -2.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 -3.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -2.1157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8898 -2.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 -1.5971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0382 -2.2697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9617 -3.6026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8463 -2.9379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1668 -2.3186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1987 -1.2126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5340 -0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9147 -0.0075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8087 0.0244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1791 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6728 -0.7009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8127 -2.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2364 -3.2502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8557 -3.5707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > cytisine > -1.09 > 0 > 14 $$$$ MolID_36 Mrv1661301141710532D 28 30 0 0 0 0 999 V2000 1.7409 -1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8106 -2.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 -2.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5113 -1.2951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9795 -0.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1575 -0.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5267 -1.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1502 -0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8971 -1.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 -1.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2901 -2.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 -3.1207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4568 -1.9482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9886 -2.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3587 0.0684 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.9233 -1.4297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1371 -2.1022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 -3.4351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9451 -2.7704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2656 -2.1511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2975 -1.0451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5810 0.0580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5389 -0.0485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6024 0.0355 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5740 -0.5334 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7139 -2.1775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3353 -3.0827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9546 -3.4032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 2 14 1 0 0 0 0 5 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 M END > 3-bromocytisine > -0.05 > 0 > 15 $$$$ MolID_41 Mrv1661301141710532D 25 26 0 0 0 0 999 V2000 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 1 6 4 0 0 0 0 4 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 16 1 1 0 0 0 0 17 2 1 0 0 0 0 18 3 1 0 0 0 0 19 5 1 0 0 0 0 20 6 1 0 0 0 0 21 8 1 0 0 0 0 22 9 1 0 0 0 0 23 11 1 0 0 0 0 24 12 1 0 0 0 0 25 14 1 0 0 0 0 M END > 4-carboxybiphenyl > -1.26 > 0 > 15 $$$$ MolID_43 Mrv1661301141710532D 26 27 0 0 0 0 999 V2000 0.7317 -0.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 -1.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3991 -1.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1442 -2.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6291 -3.1555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3192 -2.4881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 -1.7035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7204 -1.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1657 -3.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 -3.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3151 -4.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1356 -4.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4711 -3.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9862 -3.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6205 -5.1578 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5567 -0.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 0.4315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 -0.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1838 -1.4485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4654 -0.6639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5050 -1.1936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9753 -2.2331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9903 -3.9954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0205 -5.3303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2916 -3.6505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 -2.8092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 12 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > 4-fluoroantipyrine > -0.05 > 0 > 15 $$$$ MolID_46 Mrv1661301141710532D 26 27 0 0 0 0 999 V2000 0.7317 -0.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 -1.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3991 -1.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1442 -2.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3192 -2.4881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 -1.7035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7204 -1.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1657 -3.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 -3.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3151 -4.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1356 -4.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4711 -3.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9862 -3.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6291 -3.1555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1838 -1.4485 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.5567 -0.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 0.4315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 -0.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4654 -0.6639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5050 -1.1936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9753 -2.2331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9903 -3.9954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0205 -5.3303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6205 -5.1578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2916 -3.6505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 -2.8092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 4 14 2 0 0 0 0 3 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 M END > 4-Iodoantipyrine > -0.1 > 0 > 15 $$$$ MolID_52 Mrv1661301141710532D 29 31 0 0 0 0 999 V2000 1.4300 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1445 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8589 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0024 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7168 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7168 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0024 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8589 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1445 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6064 -2.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9767 -3.1643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9767 -0.9607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6064 -1.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5147 -0.5003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7742 -0.5003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0024 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4313 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4313 -2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0024 -3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7742 -3.6247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5147 -3.6247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8589 -4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 -4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 4 13 4 0 0 0 0 13 14 1 0 0 0 0 1 14 1 0 0 0 0 12 15 1 0 0 0 0 16 1 1 0 0 0 0 17 1 1 0 0 0 0 18 2 1 0 0 0 0 19 2 1 0 0 0 0 20 3 1 0 0 0 0 21 3 1 0 0 0 0 22 7 1 0 0 0 0 23 8 1 0 0 0 0 24 9 1 0 0 0 0 25 10 1 0 0 0 0 26 14 1 0 0 0 0 27 14 1 0 0 0 0 28 15 1 0 0 0 0 29 15 1 0 0 0 0 M END > acebutolol > -0.15 > 0 > 15 $$$$ MolID_74 Mrv1661301141710532D 27 28 0 0 0 0 999 V2000 0.1067 5.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 4.7652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 3.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 4.7652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 2.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6548 1.8053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9097 1.0207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7347 1.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2197 0.3532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9897 1.8053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9317 5.5902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 6.4152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7183 5.5902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4087 3.6382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 3.9402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2337 5.0672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 3.1152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 3.1152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 4.7652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0401 0.4395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8841 -0.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7743 2.0602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 6 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 13 15 4 0 0 0 0 10 15 4 0 0 0 0 16 1 1 0 0 0 0 17 1 1 0 0 0 0 18 1 1 0 0 0 0 19 3 1 0 0 0 0 20 3 1 0 0 0 0 21 3 1 0 0 0 0 22 5 1 0 0 0 0 23 7 1 0 0 0 0 24 8 1 0 0 0 0 25 14 1 0 0 0 0 26 14 1 0 0 0 0 27 15 1 0 0 0 0 M END > BBcpd10 > -1.17 > 0 > 15 $$$$ MolID_93 Mrv1661301141710532D 31 31 0 0 0 0 999 V2000 0.4711 4.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1889 3.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7192 2.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4370 1.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9673 1.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6818 0.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3963 1.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6818 -0.0302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9673 -0.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9673 -1.2677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2529 -0.0302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2529 0.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4616 1.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4976 1.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2155 2.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 3.7396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7532 4.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3042 4.3039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6014 3.4831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4729 2.7539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0679 3.3622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 2.4713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3382 1.5571 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0245 1.1248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3963 -0.4427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4616 -0.4427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1594 1.3466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 2.0759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0195 2.4297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8078 3.1888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7423 1.9387 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 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 11 12 1 0 0 0 0 5 12 1 0 0 0 0 12 13 2 0 0 0 0 5 14 1 0 0 0 0 14 15 1 0 0 0 0 16 1 1 0 0 0 0 17 1 1 0 0 0 0 18 1 1 0 0 0 0 19 2 1 0 0 0 0 20 2 1 0 0 0 0 21 3 1 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 24 4 1 0 0 0 0 25 8 1 0 0 0 0 26 11 1 0 0 0 0 27 14 1 0 0 0 0 28 14 1 0 0 0 0 29 15 1 0 0 0 0 30 15 1 0 0 0 0 31 15 1 0 0 0 0 M END > butethal > 0.19 > 1 > 15 $$$$ MolID_168 Mrv1661301141710532D 25 25 0 0 0 0 999 V2000 -0.3911 -0.5857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3935 -0.3308 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5651 0.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0130 1.0893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4255 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2325 1.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3187 0.8117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0332 0.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7477 0.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 0.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1766 0.8117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8911 0.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6056 0.8117 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7477 1.6367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0066 -0.8828 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0900 2.5574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8456 2.1842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6629 -0.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4035 -0.3380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7477 -0.0133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6054 -0.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0941 -0.1311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9260 -0.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6141 0.0019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4621 2.0492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 3 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 9 14 1 0 0 0 0 2 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 14 25 1 0 0 0 0 M CHG 2 2 1 15 -1 M END > fluoromisonidazole > -0.01 > 0 > 15 > Transform (ID: Transform Nitro) $$$$ MolID_180 Mrv1661301141710532D 33 33 0 0 0 0 999 V2000 -0.0038 3.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 2.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7183 2.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 2.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4251 0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4251 0.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -0.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 0.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4251 -1.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 -1.5871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 -2.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7183 -1.1746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 3.3629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 4.1879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8288 3.3629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7183 2.9504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5152 2.3389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1308 1.4109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 1.5420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5342 2.1733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1640 2.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1396 1.3004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1396 -0.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7183 -0.3496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8248 0.8064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4251 -0.7621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 -2.1705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8376 -2.3016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 -1.3736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5006 -3.0708 0.0000 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 16 1 1 0 0 0 0 17 1 1 0 0 0 0 18 1 1 0 0 0 0 19 2 1 0 0 0 0 20 3 1 0 0 0 0 21 3 1 0 0 0 0 22 3 1 0 0 0 0 23 4 1 0 0 0 0 24 4 1 0 0 0 0 25 6 1 0 0 0 0 26 7 1 0 0 0 0 27 9 1 0 0 0 0 28 10 1 0 0 0 0 29 11 1 0 0 0 0 30 12 1 0 0 0 0 31 12 1 0 0 0 0 32 12 1 0 0 0 0 33 14 1 0 0 0 0 M END > ibuprofen > -0.18 > 0 > 15 $$$$ MolID_50 Mrv1661301141710532D 34 34 0 0 0 0 999 V2000 -3.8506 1.3621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3203 0.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5079 0.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7900 1.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2597 2.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9776 0.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2597 -0.5338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0722 -0.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6025 -0.0451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3544 -1.4523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1651 0.3847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7934 1.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0789 0.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3644 1.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 0.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 1.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4518 2.1413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5804 1.4120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6277 1.7503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7294 2.9126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8917 2.8109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7294 -1.1658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4150 -0.1884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4271 1.8142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7934 0.4609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4031 0.4002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0789 1.6984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2675 1.8162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2212 2.0984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3706 0.0487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0696 0.4698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7743 0.8654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7905 1.6778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1025 2.1100 0.0000 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 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 8 10 2 0 0 0 0 6 11 2 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 4 1 0 0 0 0 18 4 1 0 0 0 0 19 5 1 0 0 0 0 20 5 1 0 0 0 0 21 5 1 0 0 0 0 22 7 1 0 0 0 0 23 9 1 0 0 0 0 24 12 1 0 0 0 0 25 12 1 0 0 0 0 26 13 1 0 0 0 0 27 13 1 0 0 0 0 28 14 1 0 0 0 0 29 14 1 0 0 0 0 30 15 1 0 0 0 0 31 15 1 0 0 0 0 32 16 1 0 0 0 0 33 16 1 0 0 0 0 34 16 1 0 0 0 0 M END > 5-Pentyl-5-ethylbarbituricacid > 0.09 > 1 > 16 $$$$ MolID_56 Mrv1661301141710532D 27 28 0 0 0 0 999 V2000 -3.4873 -0.1725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2943 -0.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7068 -0.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1548 -1.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4011 -0.9929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6866 -1.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9721 -0.9929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 -1.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5432 -0.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1713 -1.4054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4097 -2.1131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2167 -2.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7687 -1.6716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5138 -0.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0658 -0.2738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4716 -3.0693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8742 0.3796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0569 -2.1427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3164 -2.1427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6279 -2.1427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8874 -2.1427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1729 -0.2557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -0.2557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1713 -2.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5757 -1.8431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2786 -3.2408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9196 -3.6824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 1 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 12 16 1 0 0 0 0 17 1 1 0 0 0 0 18 6 1 0 0 0 0 19 6 1 0 0 0 0 20 8 1 0 0 0 0 21 8 1 0 0 0 0 22 9 1 0 0 0 0 23 9 1 0 0 0 0 24 10 1 0 0 0 0 25 13 1 0 0 0 0 26 16 1 0 0 0 0 27 16 1 0 0 0 0 M END > acyclovir > -0.84 > 0 > 16 $$$$ MolID_65 Mrv1661301141710532D 34 34 0 0 0 0 999 V2000 0.2647 2.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0175 1.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5128 1.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2273 0.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9418 1.2981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2273 0.0606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5128 -0.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5128 -1.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2016 0.0606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2016 0.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9161 1.2981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0431 1.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 2.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2913 3.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0091 4.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1037 3.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6456 3.4371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2085 3.3811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5533 2.5976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7964 1.6583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4360 1.2191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9418 -0.3519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9161 -0.3519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 1.4374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8335 2.1667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2878 2.0295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5734 2.5621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8216 3.9693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5064 4.7708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6493 4.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1843 4.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3859 2.4188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9162 3.0508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 3.8260 0.0000 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 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 1 1 0 0 0 0 18 1 1 0 0 0 0 19 1 1 0 0 0 0 20 2 1 0 0 0 0 21 2 1 0 0 0 0 22 6 1 0 0 0 0 23 9 1 0 0 0 0 24 12 1 0 0 0 0 25 12 1 0 0 0 0 26 13 1 0 0 0 0 27 13 1 0 0 0 0 28 14 1 0 0 0 0 29 15 1 0 0 0 0 30 15 1 0 0 0 0 31 15 1 0 0 0 0 32 16 1 0 0 0 0 33 16 1 0 0 0 0 34 16 1 0 0 0 0 M END > amobarbital > 0.11 > 1 > 16 $$$$ MolID_89 Mrv1661301141710532D 34 34 0 0 0 0 999 V2000 -0.7516 2.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0371 2.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 2.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 2.5188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 1.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 0.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 0.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 -0.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0371 0.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0371 0.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1063 -0.3687 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0371 3.3438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7516 3.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4661 4.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3391 4.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1641 3.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1641 2.8208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4661 1.6938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3391 1.3919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0371 1.6938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1063 1.2813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 -1.1937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7516 -0.3687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 0.6553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 3.7563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0536 4.8833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1805 4.5813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8786 3.4544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1631 3.8163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4578 4.6843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2314 5.2887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5321 2.5116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3516 3.1851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8786 2.6294 0.0000 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 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 7 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 17 1 1 0 0 0 0 18 1 1 0 0 0 0 19 1 1 0 0 0 0 20 2 1 0 0 0 0 21 6 1 0 0 0 0 22 8 1 0 0 0 0 23 9 1 0 0 0 0 24 10 1 0 0 0 0 25 12 1 0 0 0 0 26 14 1 0 0 0 0 27 14 1 0 0 0 0 28 14 1 0 0 0 0 29 15 1 0 0 0 0 30 15 1 0 0 0 0 31 15 1 0 0 0 0 32 16 1 0 0 0 0 33 16 1 0 0 0 0 34 16 1 0 0 0 0 M END > bupropion > 1.4 > 1 > 16 $$$$ MolID_107 Mrv1661301141710532D 27 28 0 0 0 0 999 V2000 -0.6078 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 3.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 4.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 4.7652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 2.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6548 1.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9097 1.0206 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7347 1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9897 1.8053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2197 0.3532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0401 0.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5251 -0.2280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3757 1.1931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 4.7652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 3.1152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 3.1152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 5.5902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 5.5902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4657 4.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1298 2.0602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8841 -0.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3455 -0.1418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8908 1.8606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1962 1.2794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 1 6 4 0 0 0 0 5 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 8 12 4 0 0 0 0 13 11 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 1 1 0 0 0 0 18 2 1 0 0 0 0 19 4 1 0 0 0 0 20 6 1 0 0 0 0 21 7 1 0 0 0 0 22 7 1 0 0 0 0 23 9 1 0 0 0 0 24 13 1 0 0 0 0 25 15 1 0 0 0 0 26 16 1 0 0 0 0 27 16 1 0 0 0 0 M END > CHEBI338063 > -1.15 > 0 > 16 $$$$ MolID_20 Mrv1661301141710532D 38 39 0 0 0 0 999 V2000 0.7180 -0.4363 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.7180 -1.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 -1.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 -2.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7180 -2.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7180 -3.7363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 -4.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 -4.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7180 -5.3863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 -4.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 -4.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7180 -6.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 -6.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 -7.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 -6.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 -2.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 -1.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1469 -1.2613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1469 -2.9113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2561 -4.1009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8858 -3.4595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8858 -5.6631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2561 -5.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8201 -5.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4498 -5.6631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4498 -3.4595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8201 -4.1009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 -5.7988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7717 -6.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7717 -6.9060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6168 -7.9928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3844 -8.1806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8049 -7.2527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7979 -7.3635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2503 -6.5157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5932 -5.8146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 -2.9113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 -1.2613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 12 15 1 0 0 0 0 5 16 4 0 0 0 0 16 17 4 0 0 0 0 2 17 4 0 0 0 0 3 18 1 0 0 0 0 4 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 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 12 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 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 17 38 1 0 0 0 0 M END > 1-isobutyl-4-(4-iodophenyl)piperazine > 1.38 > 1 > 17 $$$$ MolID_47 Mrv1661301141710532D 40 40 0 0 0 0 999 V2000 0.7454 2.0807 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.7454 1.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4598 0.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4598 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7454 -0.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0309 0.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0309 0.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7454 -1.2193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0309 -1.6318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0309 -2.4568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6836 -2.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6836 -1.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1743 1.2557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1743 2.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8888 2.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8888 3.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4598 2.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1743 -0.3943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6836 -0.3943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6836 1.2557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4598 -1.6318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7454 -2.0443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1742 -3.2693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6629 -2.9871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9144 -2.0773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5078 -2.9053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 -3.6785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3592 -0.7459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4590 -1.5009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0309 -0.8068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8888 0.8432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8888 1.6682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6640 2.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6640 2.7754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5091 3.8622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 4.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0874 3.1221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 3.3056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 2.8416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4598 1.6682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 14 17 1 0 0 0 0 4 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 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 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 31 1 0 0 0 0 14 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 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 M END > 4-iodo-N,N'-isopropyl-m-xylenediamine > 0.64 > 1 > 17 $$$$ MolID_59 Mrv1661301141710532D 30 31 0 0 0 0 999 V2000 -0.1267 4.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 4.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 3.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5556 3.1647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2701 3.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9846 3.1647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2701 4.4022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5556 4.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5556 5.6397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5556 2.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8882 1.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1431 1.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9681 1.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 1.8547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4531 0.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1175 -0.3510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6582 0.4027 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 4.1002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 5.2272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5392 5.5291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1267 3.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9846 4.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2907 2.7142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0757 1.7115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3151 2.4482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5177 0.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7830 1.1992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2769 0.3583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0523 -0.1644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8520 -1.1321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 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 7 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 12 17 1 0 0 0 0 18 1 1 0 0 0 0 19 1 1 0 0 0 0 20 1 1 0 0 0 0 21 3 1 0 0 0 0 22 7 1 0 0 0 0 23 10 1 0 0 0 0 24 11 1 0 0 0 0 25 11 1 0 0 0 0 26 12 1 0 0 0 0 27 13 1 0 0 0 0 28 15 1 0 0 0 0 29 15 1 0 0 0 0 30 16 1 0 0 0 0 M END > alovudine > -0.59 > 0 > 17 $$$$ MolID_63 Mrv1661301141710532D 34 35 0 0 0 0 999 V2000 0.7281 -0.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7281 -1.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1406 -2.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6256 -3.0997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3156 -2.4322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0607 -1.6476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7239 -1.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1693 -3.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1663 -3.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3187 -4.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1391 -4.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4747 -3.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 -3.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1802 -1.3927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3517 -0.5857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7933 -1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5531 -0.3377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7281 0.4873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0969 -0.3377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4690 -0.6081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 -1.1377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9789 -2.1773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9867 -3.9396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0169 -5.2745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6241 -5.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2952 -3.5946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7727 -2.7534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0207 -1.0685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0635 -0.1686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2575 0.2339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 -2.3863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0307 -2.7348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6181 -1.9291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 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 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 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 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 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 M END > aminophenazone > 0 > 0 > 17 $$$$ MolID_84 Mrv1661301141710532D 33 34 0 0 0 0 999 V2000 1.5227 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6977 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1273 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6977 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4121 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4121 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6977 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6977 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6977 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6977 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4121 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4121 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6977 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5227 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3477 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5227 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1273 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9523 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1273 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2301 -2.5827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1266 -3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7313 -3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8347 -2.5827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 -4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8347 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7313 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1266 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2301 0.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4121 2.4750 0.0000 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 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 7 10 1 0 0 0 0 2 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 14 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 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 M END > bisphenolA > -0.12 > 0 > 17 $$$$ MolID_116 Mrv1661301141710532D 28 29 0 0 0 0 999 V2000 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -4.5375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 -4.8395 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6993 -3.4105 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0847 -0.5003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3442 -0.5003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2526 -1.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8823 -0.9607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3442 -3.6247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0847 -3.6247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 -2.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4533 -3.1643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 9 17 1 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 M END > CHEBI568657 > 1.64 > 1 > 17 $$$$ MolID_125 Mrv1661301141710532D 33 33 0 0 0 0 999 V2000 1.7344 -4.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4489 -4.1899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4489 -3.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1634 -2.9524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8778 -3.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 -2.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3068 -3.3649 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0213 -2.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7357 -3.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4894 -3.0294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0414 -3.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6289 -4.3569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8220 -4.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2089 -4.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 -2.9524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0200 -3.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3055 -3.7774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3219 -3.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0200 -5.0149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1469 -5.3169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1634 -2.1274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5076 -4.1022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2481 -4.1022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9626 -2.2152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2221 -2.2152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3915 -2.2152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6510 -2.2152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6609 -2.2224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8619 -3.5562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6568 -4.1243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5958 -5.2895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7609 -5.3505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 -2.1274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 4 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 9 13 4 0 0 0 0 13 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 3 0 0 0 0 18 1 1 0 0 0 0 19 1 1 0 0 0 0 20 1 1 0 0 0 0 21 4 1 0 0 0 0 22 5 1 0 0 0 0 23 5 1 0 0 0 0 24 6 1 0 0 0 0 25 6 1 0 0 0 0 26 8 1 0 0 0 0 27 8 1 0 0 0 0 28 10 1 0 0 0 0 29 11 1 0 0 0 0 30 14 1 0 0 0 0 31 14 1 0 0 0 0 32 14 1 0 0 0 0 33 15 1 0 0 0 0 M END > cimetidine > -1.42 > 0 > 17 $$$$ MolID_141 Mrv1661301141710532D 29 31 0 0 0 0 999 V2000 -0.4219 2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 1.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4219 0.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2065 1.0797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2065 1.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8740 2.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 3.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 0.0401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6519 -0.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 -1.2948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6177 -1.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6177 -0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3321 0.1977 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0466 -0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0466 -1.0398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3321 -1.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3321 -2.2773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1716 2.7327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5652 2.9721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7915 1.1049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7915 1.8795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0053 0.2414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0775 2.7195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6981 2.4280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3969 1.7515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1322 3.9597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3730 -1.0281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7611 0.1977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7611 -1.4523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 8 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 16 17 2 0 0 0 0 18 1 1 0 0 0 0 19 1 1 0 0 0 0 20 2 1 0 0 0 0 21 2 1 0 0 0 0 22 3 1 0 0 0 0 23 5 1 0 0 0 0 24 6 1 0 0 0 0 25 6 1 0 0 0 0 26 7 1 0 0 0 0 27 9 1 0 0 0 0 28 14 1 0 0 0 0 29 15 1 0 0 0 0 M END > didanosine > -1.3 > 0 > 17 $$$$ MolID_177 Mrv1661301141710532D 33 34 0 0 0 0 999 V2000 0.7790 -0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3093 -1.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0238 -1.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7382 -1.0620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0238 -2.2995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3093 -2.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3093 -3.5370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5948 -2.2995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5948 -1.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1196 -1.0620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1196 -2.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8396 -0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5574 0.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0877 0.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9002 0.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1824 0.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6521 -0.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4110 0.1003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2487 0.2019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1470 -0.9603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7382 -2.7120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5321 -1.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8341 -3.1245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2929 -3.4265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 0.8235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1835 1.7966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4876 1.5433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6577 1.1607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0905 1.6367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8441 -0.4340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9727 0.2953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4490 -0.7868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0687 -1.1567 0.0000 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 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 2 9 1 0 0 0 0 9 10 2 0 0 0 0 8 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 18 1 1 0 0 0 0 19 1 1 0 0 0 0 20 1 1 0 0 0 0 21 5 1 0 0 0 0 22 11 1 0 0 0 0 23 11 1 0 0 0 0 24 11 1 0 0 0 0 25 13 1 0 0 0 0 26 14 1 0 0 0 0 27 14 1 0 0 0 0 28 15 1 0 0 0 0 29 15 1 0 0 0 0 30 16 1 0 0 0 0 31 16 1 0 0 0 0 32 17 1 0 0 0 0 33 17 1 0 0 0 0 M END > hexobarbital > 0.03 > 1 > 17 $$$$ MolID_194 Mrv1661301141710532D 39 39 0 0 0 0 999 V2000 1.9006 -1.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7256 -1.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1381 -1.7676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7256 -2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9006 -2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9631 -1.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3756 -2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9631 -3.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2006 -2.4821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6131 -3.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4381 -3.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8506 -3.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4381 -4.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6131 -4.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2006 -3.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3756 -3.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8506 -2.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9006 -0.2282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0756 -1.0532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9006 -1.8782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4149 -0.5998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7736 -0.2296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7736 -3.3057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4149 -2.9354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 -2.1664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3173 -3.0655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2164 -3.2443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6524 -1.3143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0111 -0.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6131 -1.7676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6756 -3.9110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8506 -5.3400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2006 -5.3400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5506 -3.9110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9631 -4.6255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7881 -4.6255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5651 -2.8946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2631 -1.7676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1362 -2.0696 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 15 16 1 0 0 0 0 11 17 1 0 0 0 0 18 1 1 0 0 0 0 19 1 1 0 0 0 0 20 1 1 0 0 0 0 21 2 1 0 0 0 0 22 2 1 0 0 0 0 23 4 1 0 0 0 0 24 4 1 0 0 0 0 25 5 1 0 0 0 0 26 5 1 0 0 0 0 27 5 1 0 0 0 0 28 6 1 0 0 0 0 29 6 1 0 0 0 0 30 9 1 0 0 0 0 31 12 1 0 0 0 0 32 13 1 0 0 0 0 33 14 1 0 0 0 0 34 16 1 0 0 0 0 35 16 1 0 0 0 0 36 16 1 0 0 0 0 37 17 1 0 0 0 0 38 17 1 0 0 0 0 39 17 1 0 0 0 0 M END > lidocaine > 0.34 > 1 > 17 $$$$ MolID_48 Mrv1661301141710532D 40 40 0 0 0 0 999 V2000 0.3692 -3.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0836 -3.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7981 -3.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5126 -3.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2271 -3.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9415 -3.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6560 -3.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3705 -3.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9008 -2.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6186 -1.8508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7132 -2.7693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9954 -3.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8079 -3.6878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4651 -4.1765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6526 -4.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1223 -4.6652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8402 -2.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0277 -2.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0433 -2.9560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3453 -4.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7817 -4.3850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4539 -2.5208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 -2.5208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 -4.4077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1684 -4.4077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8828 -2.5208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1423 -2.5208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8568 -4.4077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5973 -4.4077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2657 -2.7848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9415 -4.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7993 -4.4830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2880 -4.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2435 -2.1373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7473 -4.9517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4402 -2.0599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7444 -1.8066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3493 -2.0095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5650 -2.0862 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6111 -3.3526 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 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 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 8 15 1 0 0 0 0 15 16 2 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 19 1 1 0 0 0 0 20 1 1 0 0 0 0 21 1 1 0 0 0 0 22 2 1 0 0 0 0 23 2 1 0 0 0 0 24 3 1 0 0 0 0 25 3 1 0 0 0 0 26 4 1 0 0 0 0 27 4 1 0 0 0 0 28 5 1 0 0 0 0 29 5 1 0 0 0 0 30 6 1 0 0 0 0 31 6 1 0 0 0 0 32 7 1 0 0 0 0 33 7 1 0 0 0 0 34 11 1 0 0 0 0 35 14 1 0 0 0 0 36 17 1 0 0 0 0 37 17 1 0 0 0 0 38 18 1 0 0 0 0 39 18 1 0 0 0 0 40 18 1 0 0 0 0 M END > 5-ethyl-5-heptyl-1,3-diazinane-2,4,6-trione > 0.02 > 1 > 18 $$$$ MolID_62 Mrv1661301141710532D 41 41 0 0 0 0 999 V2000 -2.0834 -3.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3689 -3.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3689 -2.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6544 -3.6832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0600 -3.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7745 -3.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 -3.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2035 -3.6832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9179 -3.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9179 -2.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6324 -2.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3469 -2.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3469 -3.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6324 -3.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6324 -4.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3469 -4.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0613 -4.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7745 -4.5082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4959 -2.9687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7978 -4.0957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6709 -4.3976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0834 -2.8582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5720 -2.6592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9564 -1.7312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9523 -1.8623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6544 -4.5082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5568 -2.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0600 -4.0957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7745 -2.8582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1210 -2.7404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6322 -2.4582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5674 -1.6989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6324 -1.2082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0613 -2.0332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0613 -3.6832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8088 -4.5561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1791 -5.1975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3469 -5.7457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5147 -5.1975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8849 -4.5561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1870 -5.2226 0.0000 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 6 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 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 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 M END > alprenolol > -0.23 > 0 > 18 $$$$ MolID_95 Mrv1661301141710532D 30 32 0 0 0 0 999 V2000 6.0845 0.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9009 1.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1125 1.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5078 1.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6913 0.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4797 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1770 -0.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3520 -0.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8376 0.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0492 0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4445 0.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6280 1.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4164 1.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0212 1.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7645 1.7262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7645 2.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4789 2.9637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 2.9637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8728 0.6387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5056 2.2474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9289 2.7337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6633 -0.4835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5349 -0.8244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9940 -0.8244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8657 -0.4835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6561 0.6387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 2.2474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 2.7337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4348 3.6935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7029 3.7122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 1 6 4 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 14 15 1 0 0 0 0 4 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 1 1 0 0 0 0 20 2 1 0 0 0 0 21 3 1 0 0 0 0 22 6 1 0 0 0 0 23 7 1 0 0 0 0 24 8 1 0 0 0 0 25 10 1 0 0 0 0 26 11 1 0 0 0 0 27 12 1 0 0 0 0 28 13 1 0 0 0 0 29 18 1 0 0 0 0 30 18 1 0 0 0 0 M END > carbamazepine > -0.04 > 0 > 18 $$$$ MolID_108 Mrv1661301141710532D 41 42 0 0 0 0 999 V2000 -6.4429 1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4429 2.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7284 2.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0139 2.0723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0139 1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7284 0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2994 2.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5850 2.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8705 2.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1560 2.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1560 1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8705 0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5850 1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4416 2.4848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7271 2.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 2.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7018 2.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4163 2.4848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2665 1.1993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8962 0.5580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8962 2.7616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2665 2.1203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3581 3.2220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0986 3.2220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5606 0.5580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1903 1.1993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0986 0.0975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3581 0.0975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9292 3.2220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6697 3.2220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8705 3.3098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4416 0.8348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8705 0.0098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7668 0.4426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3576 3.2220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3829 3.2220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 1.3350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1308 2.0723 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 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 9 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 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 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 M END > CHEBI338140 > -0.02 > 0 > 18 $$$$ MolID_121 Mrv1661301141710532D 27 29 0 0 0 0 999 V2000 -1.8659 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 0.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 0.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -1.3653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -0.0305 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0701 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 0.7310 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -2.1268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 -2.1268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 0.7310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 0.9521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7845 -1.5229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -2.3479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -0.2854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 0.0166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3409 -1.4124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 1 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 10 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 9 15 4 0 0 0 0 13 16 1 0 0 0 0 4 17 1 0 0 0 0 3 18 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 5 21 1 0 0 0 0 12 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 M END > CID10451635 > 0.18 > 1 > 18 $$$$ MolID_118 Mrv1661301141710532D 38 38 0 0 0 0 999 V2000 -2.0303 -2.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 -1.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3159 -0.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6014 -1.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6014 -2.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3159 -2.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3159 -3.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6014 -3.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6014 -4.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1131 -4.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1131 -5.7611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8276 -4.5236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3159 0.0139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 0.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 1.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7448 1.6639 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6014 0.4264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6014 1.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1131 1.6639 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7448 -2.4611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7448 -0.8111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1131 -0.8111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1131 -2.4611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1395 -3.3341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7692 -3.9754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2222 -3.6507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1480 -3.0093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -4.5716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0547 -5.2129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6014 -6.1736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8539 0.3784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4837 -0.2629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2067 1.2993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5770 1.9407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1480 -0.2629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2222 0.3784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7832 2.0561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1131 0.8389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 1 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 1 1 0 0 0 0 21 2 1 0 0 0 0 22 4 1 0 0 0 0 23 5 1 0 0 0 0 24 7 1 0 0 0 0 25 7 1 0 0 0 0 26 8 1 0 0 0 0 27 8 1 0 0 0 0 28 9 1 0 0 0 0 29 9 1 0 0 0 0 30 11 1 0 0 0 0 31 14 1 0 0 0 0 32 14 1 0 0 0 0 33 15 1 0 0 0 0 34 15 1 0 0 0 0 35 17 1 0 0 0 0 36 17 1 0 0 0 0 37 18 1 0 0 0 0 38 18 1 0 0 0 0 M END > chlorambucil > -1.7 > 0 > 19 $$$$ MolID_2 Mrv1661301141710532D 32 33 0 0 0 0 999 V2000 0.6078 6.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3223 5.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 6.0027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3223 4.7652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 4.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4657 4.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4657 3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 3.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 3.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 2.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4186 1.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1637 1.0206 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 1.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8538 0.3532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0333 0.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5484 -0.2280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6977 1.1931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0838 1.8053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0203 6.7172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1067 6.4152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1953 5.2882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6078 4.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 5.5902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 4.7652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1801 3.1152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3223 3.1152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2033 2.0602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1893 -0.4005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2721 -0.1418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1827 1.8606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1227 1.2794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 9 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 14 19 4 0 0 0 0 11 19 4 0 0 0 0 20 1 1 0 0 0 0 21 1 1 0 0 0 0 22 1 1 0 0 0 0 23 4 1 0 0 0 0 24 6 1 0 0 0 0 25 7 1 0 0 0 0 26 8 1 0 0 0 0 27 10 1 0 0 0 0 28 12 1 0 0 0 0 29 15 1 0 0 0 0 30 17 1 0 0 0 0 31 18 1 0 0 0 0 32 18 1 0 0 0 0 M END > 12 > -1.57 > 0 > 19 $$$$ MolID_9 Mrv1661301141710532D 35 35 0 0 0 0 999 V2000 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -2.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -4.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3703 -4.8622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3703 -4.8622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4876 -4.8622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2281 -4.8622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9426 -2.9753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2021 -2.9753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3716 -2.9753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6310 -2.9753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 4 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 15 16 1 0 0 0 0 4 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 3 0 0 0 0 20 1 1 0 0 0 0 21 1 1 0 0 0 0 22 1 1 0 0 0 0 23 2 1 0 0 0 0 24 2 1 0 0 0 0 25 5 1 0 0 0 0 26 6 1 0 0 0 0 27 6 1 0 0 0 0 28 7 1 0 0 0 0 29 7 1 0 0 0 0 30 9 1 0 0 0 0 31 9 1 0 0 0 0 32 12 1 0 0 0 0 33 13 1 0 0 0 0 34 14 1 0 0 0 0 35 17 1 0 0 0 0 M END > 30 > -2.15 > 0 > 19 $$$$ MolID_96 Mrv1661301141710532D 31 34 0 0 0 0 999 V2000 6.0857 0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9021 1.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1138 1.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5090 1.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6926 0.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4809 0.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1782 -0.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3532 -0.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7657 -0.7965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 0.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0505 0.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4457 0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6293 1.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4177 1.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0224 1.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7657 1.7253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7657 2.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4802 2.9628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0512 2.9628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8741 0.6378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5069 2.2465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9302 2.7328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 -0.4845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8599 -0.5467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6716 -0.5467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8669 -0.4845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6574 0.6378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 2.2465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 2.7328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4361 3.6925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 3.7112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 1 6 4 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 15 16 1 0 0 0 0 4 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 1 1 0 0 0 0 21 2 1 0 0 0 0 22 3 1 0 0 0 0 23 6 1 0 0 0 0 24 7 1 0 0 0 0 25 8 1 0 0 0 0 26 11 1 0 0 0 0 27 12 1 0 0 0 0 28 13 1 0 0 0 0 29 14 1 0 0 0 0 30 19 1 0 0 0 0 31 19 1 0 0 0 0 M END > carbamazepineepoxide > -0.34 > 0 > 19 $$$$ MolID_98 Mrv1661301141710532D 33 36 0 0 0 0 999 V2000 3.0110 1.5777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 1.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 0.3402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4688 -0.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0735 0.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8619 0.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0454 -0.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4407 -1.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6523 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1380 -1.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 -2.1816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3130 -1.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7986 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0102 -1.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4055 -0.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5890 0.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 0.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9822 -0.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4399 1.5777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0110 2.4027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2965 1.1652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8899 1.3477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4666 0.8613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8338 -0.7473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6243 -1.8696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8196 -1.9319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2721 -2.8709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1788 -2.8709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6313 -1.9319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8266 -1.8696 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6171 -0.7473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9843 0.8613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1106 0.9214 0.0000 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 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 3 18 1 0 0 0 0 13 18 4 0 0 0 0 2 19 2 0 0 0 0 20 1 1 0 0 0 0 21 1 1 0 0 0 0 22 5 1 0 0 0 0 23 6 1 0 0 0 0 24 7 1 0 0 0 0 25 8 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 28 11 1 0 0 0 0 29 12 1 0 0 0 0 30 14 1 0 0 0 0 31 15 1 0 0 0 0 32 16 1 0 0 0 0 33 17 1 0 0 0 0 M END > CBZ-EPO > -0.34 > 0 > 19 $$$$ MolID_114 Mrv1661301141710532D 33 34 0 0 0 0 999 V2000 0.7145 -0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8245 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4694 1.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0215 0.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6090 -0.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8020 0.0040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6410 1.9670 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4256 2.2219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0279 2.5190 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5137 1.9742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7732 1.9742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9426 1.9742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2021 1.9742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9166 0.0872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6571 0.0872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8420 0.6332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9445 -0.9212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1889 -0.5480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 1 6 4 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 12 16 4 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 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 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 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 11 30 1 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 M CHG 2 17 1 19 -1 M END > CHEBI339092 > -0.66 > 0 > 19 > Transform (ID: Transform Nitro) $$$$ MolID_133 Mrv1661301141710532D 29 31 0 0 0 0 999 V2000 -3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 10 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 1 0 0 0 0 15 17 4 0 0 0 0 9 17 4 0 0 0 0 5 18 4 0 0 0 0 18 19 4 0 0 0 0 2 19 4 0 0 0 0 1 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 7 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > daidzein > -0.15 > 0 > 19 $$$$ MolID_137 Mrv1661301141710532D 30 32 0 0 0 0 999 V2000 1.1514 -2.8390 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 -2.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4370 -1.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4370 -0.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 -0.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8659 -0.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5109 -0.2621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8659 -1.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5109 -2.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3273 -2.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9321 -3.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7485 -4.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9602 -4.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3554 -3.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5390 -3.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3152 -1.9323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6732 -1.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3152 -0.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8296 0.1993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2775 -2.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2775 -0.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 0.4610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3273 0.5422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7205 -3.2382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3533 -4.8468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7766 -5.3331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 -4.2109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7020 -2.3546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4165 -1.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4165 -0.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 2 8 4 0 0 0 0 6 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 9 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 7 18 1 0 0 0 0 18 19 2 0 0 0 0 20 3 1 0 0 0 0 21 4 1 0 0 0 0 22 5 1 0 0 0 0 23 7 1 0 0 0 0 24 11 1 0 0 0 0 25 12 1 0 0 0 0 26 13 1 0 0 0 0 27 14 1 0 0 0 0 28 15 1 0 0 0 0 29 17 1 0 0 0 0 30 17 1 0 0 0 0 M END > Desmethyldiazepam > 0.5 > 1 > 19 $$$$ MolID_138 Mrv1661301141710532D 37 39 0 0 0 0 999 V2000 2.1454 1.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 0.8423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 1.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2888 0.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0033 1.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7178 0.8423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4322 1.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4322 2.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1467 2.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8612 2.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8612 1.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1467 0.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1467 0.0173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4322 -0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4322 -1.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7178 -1.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0033 -1.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0033 -0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7178 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5579 1.9693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 1.6673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 0.5403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8599 0.0173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9446 1.9920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2041 1.9920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9185 0.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6591 0.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3735 1.9920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6330 1.9920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7178 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1467 3.3173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5756 2.4923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5756 0.8423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1467 -1.6327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7178 -2.4577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2888 -1.6327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2155 -0.6401 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 6 19 1 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 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > desmonomethylpromazine > 0.59 > 1 > 19 $$$$ MolID_142 Mrv1661301141710532D 34 36 0 0 0 0 999 V2000 4.3480 0.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3480 -0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6335 -0.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 -0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 0.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6335 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2046 1.2296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4901 0.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4901 -0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2046 -0.4204 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7756 -0.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0612 -0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0612 0.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7756 1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6533 1.2296 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2046 2.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4901 2.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7756 2.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0612 2.4671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0625 1.2296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0625 -0.4204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6335 -1.2454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6335 2.0546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7756 -1.2454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6533 -0.4204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4901 1.6421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0282 2.1025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6579 2.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8604 3.2043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1198 3.2043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7756 2.8796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0612 1.6421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3922 3.1563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 2.5150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 1 6 4 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 8 14 4 0 0 0 0 13 15 1 0 0 0 0 7 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 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 6 23 1 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 14 26 1 0 0 0 0 16 27 1 0 0 0 0 16 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 19 33 1 0 0 0 0 19 34 1 0 0 0 0 M END > didemethylchlorpromazine > 0.97 > 1 > 19 $$$$ MolID_143 Mrv1661301141710532D 39 41 0 0 0 0 999 V2000 3.4397 0.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2647 0.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7791 0.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5675 0.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1722 -0.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9886 -0.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2003 -1.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5955 -0.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8522 -0.9251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1089 -0.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -1.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7158 -0.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5322 -0.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 0.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9254 0.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8522 -1.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 -2.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 -2.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 -3.4001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4397 1.7072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7947 1.3966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9097 1.3966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2647 1.7072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7510 1.2847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9606 0.1624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5934 -1.4462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -1.9326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6877 -1.9326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 -1.4462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7439 0.1624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9534 1.2847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0286 -1.7981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3989 -2.4394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -1.3379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8522 -2.5751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9347 -3.5179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4234 -3.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9453 -3.8895 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9854 -2.9704 0.0000 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 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 1 15 1 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 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 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 19 38 1 0 0 0 0 19 39 1 0 0 0 0 M END > didesipramine > 1.05 > 1 > 19 $$$$ MolID_144 Mrv1661301141710532D 40 41 0 0 0 0 999 V2000 -2.8245 -1.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 -1.1710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 -0.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3955 -1.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 -1.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0334 -1.5835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7479 -1.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4624 -1.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1768 -1.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8913 -1.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8913 -2.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1768 -2.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4624 -2.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7479 -0.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0334 0.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0334 0.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7479 1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4624 0.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4624 0.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2370 -0.8691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5389 -1.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4120 -2.2980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 -0.3460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 0.4790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9350 -0.3460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7658 -2.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0253 -2.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3108 -0.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0513 -0.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7479 -1.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1768 -0.3460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 -1.1710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 -2.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1768 -3.6460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0499 -3.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7544 0.3113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 1.3040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7479 2.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1768 1.3040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4624 -0.7585 0.0000 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 7 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 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 3 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 7 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > diphenhydramine > 1.26 > 1 > 19 $$$$ MolID_193 Mrv1661301141710532D 42 45 0 0 0 0 999 V2000 -0.6636 0.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1303 0.2463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7153 -0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2561 -1.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4774 -1.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1609 -2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9327 -1.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0661 -1.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4277 -0.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3441 -0.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6553 0.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3889 0.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6406 -0.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 -1.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7096 -2.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5336 -2.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9112 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4647 -0.6253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9802 -2.7463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0341 1.4090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1968 1.5053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2931 0.3426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5361 -0.4637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6837 0.4439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5665 -1.2096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2100 -1.9536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4532 -2.9445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2597 -2.8828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 -2.0619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2687 -2.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8907 -1.0439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6091 -1.6884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3864 -0.4109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 -0.0215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1593 -0.7097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7234 1.3202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1848 0.3377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7341 0.8698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3321 -2.8260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7352 -1.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8422 0.1082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 -3.4799 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 5 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 16 19 1 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 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 6 27 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 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 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 15 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 M END > levorphanol > 0 > 0 > 19 $$$$ MolID_201 Mrv1661301141710532D 37 37 0 0 0 0 999 V2000 -2.1408 1.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8586 2.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0461 2.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2337 2.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5788 2.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8610 3.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1091 1.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8236 1.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5380 1.9075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8236 0.6700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1091 0.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1091 -0.5675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3946 0.6700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3946 1.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3198 1.9075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3198 0.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6394 2.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3572 3.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8875 3.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9160 1.6166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4229 0.5592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3655 1.0523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0489 2.9124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6161 2.4365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0485 3.1715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0899 4.1073 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4979 4.0555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3342 2.6389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5380 0.2575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7323 0.9720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0343 -0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0927 -0.4570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3011 2.0468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4297 2.7761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1697 3.1715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6481 4.2663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0896 4.7466 0.0000 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 3 4 3 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 13 16 1 0 0 0 0 7 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 20 1 1 0 0 0 0 21 1 1 0 0 0 0 22 1 1 0 0 0 0 23 2 1 0 0 0 0 24 2 1 0 0 0 0 25 5 1 0 0 0 0 26 6 1 0 0 0 0 27 6 1 0 0 0 0 28 6 1 0 0 0 0 29 10 1 0 0 0 0 30 16 1 0 0 0 0 31 16 1 0 0 0 0 32 16 1 0 0 0 0 33 17 1 0 0 0 0 34 17 1 0 0 0 0 35 18 1 0 0 0 0 36 19 1 0 0 0 0 37 19 1 0 0 0 0 M END > methohexitone > -0.07 > 0 > 19 $$$$ MolID_205 Mrv1661301141710532D 44 44 0 0 0 0 999 V2000 0.6764 -3.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3909 -4.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3909 -4.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1054 -3.7599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8199 -4.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5343 -3.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2488 -4.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9633 -3.7599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6777 -4.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3922 -3.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1067 -4.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1067 -4.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3922 -5.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6777 -4.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8212 -5.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5356 -4.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2501 -5.4099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9646 -4.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5343 -2.9349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0889 -3.0454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 -3.3474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2639 -4.4743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6764 -4.5849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8076 -5.5807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8034 -5.7118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1878 -4.7838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1054 -2.9349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -4.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8199 -3.3474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5343 -4.5849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3921 -4.9848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8808 -4.7027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3922 -2.9349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8212 -3.7599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3922 -6.2349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3272 -5.7442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4509 -6.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1914 -6.1471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9059 -4.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1654 -4.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3771 -5.7118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6790 -4.5849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5521 -4.2829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9468 -2.2204 0.0000 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 6 19 1 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 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 13 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 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 M END > metoprolol > 1.15 > 1 > 19 $$$$ MolID_1 Mrv1661301141710532D 36 36 0 0 0 0 999 V2000 1.4806 -4.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1951 -4.3029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1951 -3.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9096 -3.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6240 -3.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3385 -3.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0530 -3.4779 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7674 -3.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4819 -3.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2356 -3.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7876 -3.7554 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3751 -4.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7107 -5.2236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5312 -5.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8667 -6.0635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0161 -4.6424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5682 -4.2984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4806 -3.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7662 -3.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0517 -3.8904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0681 -4.0009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7662 -5.1279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8931 -5.4299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9096 -2.2404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2538 -4.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9943 -4.2151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7088 -2.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9682 -2.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1377 -2.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3972 -2.3281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4071 -2.3354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2258 -5.8910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3818 -6.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8366 -4.7286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6805 -3.8887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4806 -2.2404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 4 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 12 17 4 0 0 0 0 9 17 4 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 3 0 0 0 0 21 1 1 0 0 0 0 22 1 1 0 0 0 0 23 1 1 0 0 0 0 24 4 1 0 0 0 0 25 5 1 0 0 0 0 26 5 1 0 0 0 0 27 6 1 0 0 0 0 28 6 1 0 0 0 0 29 8 1 0 0 0 0 30 8 1 0 0 0 0 31 10 1 0 0 0 0 32 13 1 0 0 0 0 33 15 1 0 0 0 0 34 16 1 0 0 0 0 35 16 1 0 0 0 0 36 18 1 0 0 0 0 M END > 6 > -0.82 > 0 > 20 $$$$ MolID_57 Mrv1661301141710532D 39 40 0 0 0 0 999 V2000 0.0361 0.8121 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0361 -0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6783 -0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6783 -1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3928 -1.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3928 -2.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1073 -2.9004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6783 -2.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0361 -2.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0361 -1.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6783 -3.7254 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0361 -4.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7506 -3.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4651 -4.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4651 -4.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7506 -5.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0361 -4.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6783 -5.3754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3928 -4.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6783 -6.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 -0.7021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8597 -0.0608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1317 0.2639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5020 -0.3774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1073 -1.2504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8218 -2.4879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1073 -3.7254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7506 -2.9004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7506 -1.2504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0361 -3.3129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1795 -3.7254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1795 -5.3754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7506 -6.2004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9803 -4.2484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1073 -4.5504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8053 -5.6773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5033 -6.2004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6783 -7.0254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1467 -6.2004 0.0000 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 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 6 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 4 10 4 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 5 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 13 30 1 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 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 END > AFE > 0.55 > 1 > 20 $$$$ MolID_102 Mrv1661301141710532D 39 40 0 0 0 0 999 V2000 1.4904 -2.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2048 -2.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2048 -3.6543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4904 -4.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 -3.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 -2.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0614 -2.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6531 -2.8293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3675 -2.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0820 -2.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7965 -2.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7965 -1.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0820 -1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3675 -1.5918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5109 -1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2254 -0.7668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9193 -4.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6338 -3.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3482 -4.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0627 -3.6543 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.8606 -1.6796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1201 -1.6796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0284 -2.7814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6582 -2.1401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1201 -4.8041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8606 -4.8041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0477 -3.7023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3225 -4.3436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 -2.0043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0818 -1.6044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5706 -1.8865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0820 -3.6543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5109 -2.8293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0820 -0.3543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 -0.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5490 -4.8041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2896 -4.8041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6338 -2.8293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3482 -4.8918 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 12 15 1 0 0 0 0 15 16 3 0 0 0 0 3 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 4 0 0 0 19 39 1 0 0 0 0 M END > CHEBI167165 > 1.13 > 1 > 20 $$$$ MolID_115 Mrv1661301141710532D 33 34 0 0 0 0 999 V2000 -1.4289 0.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.0620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0405 1.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5925 1.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1800 0.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3731 0.8290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2120 2.7920 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.9967 3.0469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5989 3.3440 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8870 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0847 2.7992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3442 2.7992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5137 2.7992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7732 2.7992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4876 0.9122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2281 0.9122 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.8870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4130 1.4582 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5156 -0.0962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7600 0.2770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 1 6 4 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 12 16 4 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 3 20 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 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 11 30 1 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 M CHG 2 17 1 19 -1 M END > CHEBI339093 > -0.67 > 0 > 20 > Transform (ID: Transform Nitro) $$$$ MolID_124 Mrv1661301141710532D 36 38 0 0 0 0 999 V2000 -1.5555 -0.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7486 -0.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1965 -0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4515 -1.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1544 -3.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3977 -3.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2046 -3.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4596 -2.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9075 -2.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 -1.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6776 -0.6556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 0.0118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9471 -0.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6616 0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3760 -0.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3760 -1.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6616 -1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9471 -1.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2584 -1.8376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1076 0.1732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8105 -1.2245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4936 0.5162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0413 -0.0915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3687 -1.4824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7064 -2.4507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 -3.6159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1427 -4.4615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 -4.1185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 -2.5492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6616 0.9944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0905 0.1694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0905 -1.4806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6616 -2.3056 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0234 -2.1467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6458 -2.5661 0.0000 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 11 19 4 0 0 0 0 4 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 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 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > CID9861160 > 0 > 0 > 20 $$$$ MolID_136 Mrv1661301141710532D 42 44 0 0 0 0 999 V2000 -0.5676 -2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 -3.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8613 -2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5758 -3.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2903 -2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0047 -3.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6864 -2.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5028 -1.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1076 -1.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8959 -1.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0795 -2.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4747 -2.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7761 -3.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3636 -4.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5479 -4.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3643 -5.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5759 -5.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9712 -4.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1547 -4.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9431 -3.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1551 -1.9981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2821 -2.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9801 -3.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1469 -3.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2316 -1.9753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4911 -1.9753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2055 -3.8623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9461 -3.8623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6605 -1.9753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9200 -1.9753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1482 -1.1111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9240 -0.4905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5007 -0.9769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8679 -2.5855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4906 -4.0839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5441 -3.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4866 -5.2017 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 -4.7984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9690 -5.8743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3924 -6.3607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 -5.2384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 -4.3310 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 6 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 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 M END > desipramine > 1.08 > 1 > 20 $$$$ MolID_139 Mrv1661301141710532D 33 35 0 0 0 0 999 V2000 3.4228 1.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6064 0.6160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4107 0.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 1.0774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7686 -0.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4107 -1.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6064 -1.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9613 -0.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9613 0.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2469 0.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5324 0.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5324 -0.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2469 -1.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8179 -1.1359 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4228 -2.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0275 -2.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8440 -3.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0556 -3.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4508 -3.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6344 -2.2853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2271 1.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2392 2.2246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6185 1.2367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5119 -0.6688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5119 0.0471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6495 1.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8179 0.5141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2469 -1.9609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8159 -2.3600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -3.9687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 -4.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 -3.3327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7974 -1.4765 0.0000 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 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 2 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 12 14 1 0 0 0 0 7 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 13 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 M END > diazepam > 0.47 > 1 > 20 $$$$ MolID_150 Mrv1661301141710532D 42 43 0 0 0 0 999 V2000 1.4731 0.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2981 0.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2981 -0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 -0.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 -1.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2981 -2.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5836 -1.6522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5836 -0.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1231 0.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5356 1.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3606 1.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7731 0.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3606 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5356 -0.3042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2981 1.2353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 1.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 2.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7270 2.8853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7270 3.7103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4415 2.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4731 1.2353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6481 0.4103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4731 -0.4147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7747 -1.1430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4482 -2.3528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2981 -2.8897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8691 -2.0647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7657 -0.9349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8513 1.8869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0612 1.5604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.4103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7731 -1.0187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 0.8298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2981 2.0603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8693 3.2852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3806 3.0031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5204 3.4841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1620 4.4113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1721 4.3207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8043 1.7318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2596 2.5789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6032 3.2818 0.0000 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 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 2 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 2 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 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 M END > doxylamine > 0.64 > 1 > 20 $$$$ MolID_15 Mrv1661301141710532D 44 47 0 0 0 0 999 V2000 4.3698 -1.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0099 -0.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -1.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6659 -0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3856 -0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9175 0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7296 0.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3809 0.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0638 0.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8345 -0.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3408 -1.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8397 0.7160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6372 1.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 1.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 0.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 -0.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2296 -0.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0507 0.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4811 0.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8628 0.4877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8891 -1.7965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7296 -1.8684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1939 -1.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9907 -1.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1978 -0.2384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8410 -0.8781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0439 -1.4110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1053 0.6827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4493 1.1682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5221 0.1630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9856 1.4599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4261 1.7224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6658 -0.1284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6173 -0.6171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9793 -1.5306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0514 2.0269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4959 2.1263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 2.1950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0606 1.7688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8235 -1.3743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 -1.0642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2008 1.7491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1431 1.2636 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 2 10 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 5 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 6 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 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 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 17 41 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 M END > 16a-fluoroestradiol > -0.3 > 0 > 21 $$$$ MolID_29 Mrv1661301141710532D 43 45 0 0 0 0 999 V2000 -0.6349 -2.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0795 -3.0513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7940 -2.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5085 -3.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 -2.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9374 -3.0513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6191 -2.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4074 -2.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7088 -3.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2963 -4.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -4.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2970 -5.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5086 -5.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9039 -4.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0874 -4.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8758 -3.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0122 -2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8286 -1.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0403 -1.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4355 -1.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4334 -0.9031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2224 -1.9243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3494 -2.2263 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0474 -3.3533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0795 -3.8763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1643 -1.9016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4238 -1.9016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1382 -3.7886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8787 -3.7886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5932 -1.9016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8527 -1.9016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4233 -4.0102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4768 -3.2963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4193 -5.1280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0108 -4.7247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9017 -5.8006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 -6.2870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1155 -5.1647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2744 -4.2573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8005 -2.5118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8567 -0.4168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0809 -1.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2217 -1.1463 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 6 16 1 0 0 0 0 8 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 7 20 4 0 0 0 0 18 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 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 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 M END > 2-hydroxydesipramine > 0.53 > 1 > 21 $$$$ MolID_64 Mrv1661301141710532D 44 46 0 0 0 0 999 V2000 2.3320 3.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 2.7862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6176 2.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0465 2.3737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0465 1.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7610 1.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7610 0.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5043 -0.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1090 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8974 0.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0810 -0.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4762 -1.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6879 -0.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1735 -1.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3485 -1.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8341 -0.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0458 -1.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4410 -0.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6246 0.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4129 0.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0177 -0.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1570 3.6112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 4.4362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5070 3.6112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2051 3.0881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9031 1.9612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0301 1.6592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8701 2.4216 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4999 3.0629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2229 1.5007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5932 0.8594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4755 1.5487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9255 1.3187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5022 0.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8693 -0.7763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6598 -1.8986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1735 -2.3211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8185 -2.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7035 -2.0105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3485 -2.3211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8622 -1.8986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6526 -0.7763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0198 0.8323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8850 1.1484 0.0000 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 7 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 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 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 M END > amitriptyline > 0.9 > 1 > 21 $$$$ MolID_72 Mrv1661301141710532D 44 46 0 0 0 0 999 V2000 1.2517 -1.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4447 -1.0998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7075 -0.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5208 -1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2194 -1.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5689 -2.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2506 -1.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3122 -0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9651 -1.9776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9651 -2.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2506 -3.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6795 -3.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3940 -2.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1085 -3.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6795 -4.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3940 -4.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3940 -5.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6795 -5.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9651 -5.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9651 -4.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4864 -1.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7886 -1.9541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7699 -0.6016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9506 0.6071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2313 0.5116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8228 0.1083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2353 -0.6061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2888 -1.3201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7806 -2.3914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2455 -2.7887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9169 -2.7778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3232 -2.3868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1349 -0.8040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8734 -0.1376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6795 -2.3901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0260 -2.2723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5373 -1.9901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5517 -3.9108 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1085 -4.0401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1085 -5.6901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6795 -6.5151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2506 -5.6901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2506 -4.0401 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 22 1 1 0 0 0 0 23 1 1 0 0 0 0 24 1 1 0 0 0 0 25 3 1 0 0 0 0 26 4 1 0 0 0 0 27 4 1 0 0 0 0 28 5 1 0 0 0 0 29 5 1 0 0 0 0 30 6 1 0 0 0 0 31 7 1 0 0 0 0 32 7 1 0 0 0 0 33 8 1 0 0 0 0 34 9 1 0 0 0 0 35 9 1 0 0 0 0 36 13 1 0 0 0 0 37 14 1 0 0 0 0 38 14 1 0 0 0 0 39 15 1 0 0 0 0 40 17 1 0 0 0 0 41 18 1 0 0 0 0 42 19 1 0 0 0 0 43 20 1 0 0 0 0 44 21 1 0 0 0 0 M END > atropine > -0.06 > 0 > 21 $$$$ MolID_75 Mrv1661301141710532D 39 40 0 0 0 0 999 V2000 -2.7589 -1.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9384 -1.1365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4535 -1.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 -1.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2205 -1.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5865 -1.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6727 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3872 -2.4078 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1016 -1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8161 -2.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5306 -1.9953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2451 -2.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9987 -2.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5508 -2.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1383 -3.3998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3313 -3.2283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1703 -1.2653 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5572 -0.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9549 -1.0103 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.0810 -2.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6028 -0.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8451 -0.4023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5794 -1.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6727 -2.0433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0916 -2.3269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4151 -2.6281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5561 -0.2496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1996 -0.6228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4719 -1.2580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7314 -1.2580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4459 -3.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1864 -3.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5306 -1.1703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3712 -2.5991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4738 -4.1535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7182 -3.7803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8492 -0.7184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2673 0.3708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3565 -0.0473 0.0000 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 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 12 16 4 0 0 0 0 13 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 7 20 4 0 0 0 0 4 20 4 0 0 0 0 2 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 5 27 1 0 0 0 0 6 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 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 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 CHG 2 17 1 19 -1 M END > BBCPD17 > -1.12 > 0 > 21 > Transform (ID: Transform Nitro) $$$$ MolID_109 Mrv1661301141710532D 47 48 0 0 0 0 999 V2000 -3.5975 -6.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8831 -5.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8831 -4.9144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1686 -6.1519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4541 -5.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7396 -6.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0252 -5.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6893 -6.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4038 -5.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4038 -4.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1182 -4.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8327 -4.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8327 -5.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1182 -6.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5472 -6.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2617 -5.7394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2617 -4.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9761 -4.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6906 -4.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6906 -5.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9761 -6.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0100 -5.4374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3120 -6.5644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1850 -6.8663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1686 -6.9769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0839 -5.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8244 -5.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1099 -6.8891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3694 -6.8891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3451 -5.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3954 -5.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6893 -4.5019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1182 -3.6769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5472 -4.5019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1182 -6.9769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1769 -6.8891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 -6.8891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5472 -5.3269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2617 -4.0894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6081 -3.9716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1194 -3.6894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4750 -5.1701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4497 -4.5913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8667 -6.5453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3551 -6.2283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6059 -6.8891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3464 -6.8891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 22 1 1 0 0 0 0 23 1 1 0 0 0 0 24 1 1 0 0 0 0 25 4 1 0 0 0 0 26 5 1 0 0 0 0 27 5 1 0 0 0 0 28 6 1 0 0 0 0 29 6 1 0 0 0 0 30 7 1 0 0 0 0 31 7 1 0 0 0 0 32 10 1 0 0 0 0 33 11 1 0 0 0 0 34 12 1 0 0 0 0 35 14 1 0 0 0 0 36 15 1 0 0 0 0 37 15 1 0 0 0 0 38 17 1 0 0 0 0 39 17 1 0 0 0 0 40 18 1 0 0 0 0 41 18 1 0 0 0 0 42 19 1 0 0 0 0 43 19 1 0 0 0 0 44 20 1 0 0 0 0 45 20 1 0 0 0 0 46 21 1 0 0 0 0 47 21 1 0 0 0 0 M END > CHEBI338581 > -0.46 > 0 > 21 $$$$ MolID_120 Mrv1661301141710532D 40 42 0 0 0 0 999 V2000 -3.5713 1.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8568 1.6592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8568 2.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1424 1.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 1.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 1.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 1.6592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7155 1.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7155 0.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 0.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1445 0.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1445 1.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 1.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 2.4842 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7155 2.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 2.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 2.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 3.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 4.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7155 3.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 4.1342 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9838 1.9611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2858 0.8342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1588 0.5322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0318 2.4842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8568 3.3092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6818 2.4842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 0.5094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7721 0.5094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0576 2.3964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7982 2.3964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0837 0.5094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3432 0.5094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 0.0092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 -0.8158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8589 0.0092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8589 1.6592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5013 3.1415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 4.9592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 4.1342 0.0000 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 7 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 18 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 17 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 M END > chlorpromazine > 1.02 > 1 > 21 $$$$ MolID_122 Mrv1661301141710532D 40 43 0 0 0 0 999 V2000 0.2074 0.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 -0.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7645 -0.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9481 -1.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3433 -1.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4450 -1.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6286 -0.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3719 -0.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1152 -0.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 -0.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5083 -0.3769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6919 -1.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0872 -1.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2988 -1.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7844 -2.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9594 -2.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5469 -2.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9594 -3.5732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7844 -3.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1969 -2.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6071 -2.2059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0118 0.4870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5969 0.8542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 0.1842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7364 -1.4244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5269 -2.5467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5364 0.6706 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1131 0.1842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4803 -1.4244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6543 -2.3415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3174 -1.4009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1903 -2.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1903 -3.2289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5469 -4.2876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8324 -4.3968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4737 -4.0265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6005 -3.5782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0217 -2.8793 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 -2.3092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 6 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 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 18 35 1 0 0 0 0 19 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 21 40 1 0 0 0 0 M END > CID22154175 > 0.52 > 1 > 21 $$$$ MolID_126 Mrv1661301141710532D 34 36 0 0 0 0 999 V2000 3.4235 1.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6071 0.6172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4114 0.4336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9258 1.0786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7694 -0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4114 -1.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9258 -1.6980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6071 -1.2365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9621 -0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9621 0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2476 0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5331 0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5331 -0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2476 -1.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8187 -1.1347 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4235 -2.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0283 -2.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8447 -3.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0564 -3.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4516 -3.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6352 -2.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2278 1.6051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2399 2.2258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6192 1.2379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5127 -0.6676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5127 0.0483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6502 1.0843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8187 0.5153 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2476 -1.9597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8166 -2.3588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 -3.9675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8728 -4.4538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6632 -3.3315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7981 -1.4753 0.0000 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 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 2 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 13 15 1 0 0 0 0 8 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 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 M END > clobazam > 0.36 > 1 > 21 $$$$ MolID_160 Mrv1661301141710532D 42 44 0 0 0 0 999 V2000 4.6609 2.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8539 2.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1510 0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8960 -0.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0891 -0.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 0.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7920 1.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1245 1.6302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4571 1.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7120 0.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1600 -0.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 -0.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0981 0.7037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6501 1.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 1.8899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7364 1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7934 2.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1614 2.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6139 2.3774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3047 3.4720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8324 1.4659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4678 2.4444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4893 3.0799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6357 2.8970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0854 2.4015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9579 0.8752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4481 -0.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8341 -1.0371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1245 2.4552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0357 -1.0681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 -0.8392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4154 -0.3811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1349 -0.8766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4047 1.2059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1429 1.0694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 2.2282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5398 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0244 0.8894 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6128 2.0335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3595 2.7293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 3.1711 0.0000 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 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 7 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 22 1 1 0 0 0 0 23 1 1 0 0 0 0 24 1 1 0 0 0 0 25 2 1 0 0 0 0 26 2 1 0 0 0 0 27 4 1 0 0 0 0 28 5 1 0 0 0 0 29 6 1 0 0 0 0 30 9 1 0 0 0 0 31 12 1 0 0 0 0 32 12 1 0 0 0 0 33 13 1 0 0 0 0 34 13 1 0 0 0 0 35 16 1 0 0 0 0 36 16 1 0 0 0 0 37 17 1 0 0 0 0 38 17 1 0 0 0 0 39 17 1 0 0 0 0 40 18 1 0 0 0 0 41 18 1 0 0 0 0 42 20 1 0 0 0 0 M END > etodolac > -1.42 > 0 > 21 $$$$ MolID_171 Mrv1661301141710532D 42 45 0 0 0 0 999 V2000 2.5479 4.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7267 3.3453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4824 2.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3600 2.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4771 1.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0278 1.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8351 1.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0918 0.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 0.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7337 0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0674 -0.0203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3989 0.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5923 0.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0389 0.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2921 1.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1363 1.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6521 1.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2058 2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 -0.4954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8924 -1.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8991 0.7408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3533 4.3295 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3692 4.9562 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7425 3.9720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3073 2.9656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9477 3.6510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 2.4301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5924 1.8184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2612 2.6557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3858 2.3089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3484 0.1265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1054 -0.4043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6577 -0.5204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2844 1.0803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2323 0.7284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7306 2.2913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 3.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 2.6634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2805 -1.6606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4458 -1.7191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5043 -0.5539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6832 0.9975 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 5 17 1 0 0 0 0 12 17 4 0 0 0 0 16 18 1 0 0 0 0 2 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 1 0 0 0 0 8 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 6 29 1 0 0 0 0 7 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 14 35 1 0 0 0 0 15 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > galanthamine > 0.32 > 1 > 21 $$$$ MolID_182 Mrv1661301141710532D 45 47 0 0 0 0 999 V2000 -0.5592 -2.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -3.1546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -3.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8698 -2.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5842 -3.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2987 -2.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0132 -3.1546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6948 -2.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5112 -1.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1160 -1.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9044 -1.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0879 -2.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4832 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7846 -3.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3721 -4.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5563 -4.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3727 -5.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5844 -5.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9796 -5.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1632 -4.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9515 -3.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1467 -2.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2737 -2.3296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9717 -3.4565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6697 -3.9796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -4.8046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -3.9796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 -2.0048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4995 -2.0048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 -3.8918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9545 -3.8918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6690 -2.0048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9284 -2.0048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1566 -1.1406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9324 -0.5201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5091 -1.0064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8763 -2.6150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4990 -4.1135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5525 -3.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4950 -5.2312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0865 -4.8280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9775 -5.9039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4008 -6.3902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1912 -5.2679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 -4.3606 0.0000 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 7 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 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 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 M END > imipramine > 0.98 > 1 > 21 $$$$ MolID_195 Mrv1661301141710532D 31 33 0 0 0 0 999 V2000 2.3894 2.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9941 3.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7825 2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9661 2.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3613 1.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5730 1.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5449 0.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3492 0.4799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7072 -0.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3492 -1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8636 -1.6517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5449 -1.1903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8999 -0.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8999 0.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 0.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4709 0.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4709 -0.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 -1.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7565 0.5616 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5322 -0.2634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7544 1.7858 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6010 2.7585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8106 3.8808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3873 3.3944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9682 1.1498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1461 -0.9619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3613 -1.9946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8162 1.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7565 -1.0884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 -1.9134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2427 0.1558 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 1 6 4 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 7 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 16 19 1 0 0 0 0 9 20 1 0 0 0 0 4 21 1 0 0 0 0 22 1 1 0 0 0 0 23 2 1 0 0 0 0 24 3 1 0 0 0 0 25 6 1 0 0 0 0 26 9 1 0 0 0 0 27 12 1 0 0 0 0 28 15 1 0 0 0 0 29 17 1 0 0 0 0 30 18 1 0 0 0 0 31 20 1 0 0 0 0 M END > lorazepam > 0.44 > 1 > 21 $$$$ MolID_3 Mrv1661301141710532D 36 37 0 0 0 0 999 V2000 -0.3315 3.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3830 3.6910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3830 4.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0974 4.9285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8119 4.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5264 4.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2409 4.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2409 3.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5264 3.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8119 3.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5264 2.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1938 1.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9389 1.1839 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1139 1.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6290 0.5165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9645 -0.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4796 -0.9046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7850 -0.3234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8589 1.9686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3315 4.9285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0460 4.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7604 4.1035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 3.9929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0460 2.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 2.5640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0974 5.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5264 5.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9553 4.9285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9553 3.2785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0974 3.2785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9784 2.2235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8085 0.6027 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6591 -0.8184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1206 -1.0771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2699 0.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3315 5.7535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 4 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 9 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 14 19 4 0 0 0 0 11 19 4 0 0 0 0 3 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 3 0 0 0 0 23 1 1 0 0 0 0 24 1 1 0 0 0 0 25 1 1 0 0 0 0 26 4 1 0 0 0 0 27 6 1 0 0 0 0 28 7 1 0 0 0 0 29 8 1 0 0 0 0 30 10 1 0 0 0 0 31 12 1 0 0 0 0 32 15 1 0 0 0 0 33 17 1 0 0 0 0 34 18 1 0 0 0 0 35 18 1 0 0 0 0 36 20 1 0 0 0 0 M END > 13 > -1.54 > 0 > 22 $$$$ MolID_8 Mrv1661301141710532D 42 43 0 0 0 0 999 V2000 0.0574 -5.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3930 -5.2090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0920 -4.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 -5.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5490 -4.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1365 -3.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6885 -3.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4422 -3.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1567 -2.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8711 -3.3771 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5856 -2.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3001 -3.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0146 -2.9646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7290 -3.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4827 -3.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0347 -3.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6222 -4.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8153 -4.1975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 -2.2345 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 8.4389 -1.9796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0411 -1.6825 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3560 -4.1975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6963 -5.6271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2782 -6.7163 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8111 -6.2982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 -4.0566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5769 -3.8741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7594 -5.0265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3472 -5.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9463 -5.5016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5865 -3.0397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5170 -2.2345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5269 -2.2273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7864 -2.2273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9559 -2.2273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2154 -2.2273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9298 -4.1143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6703 -4.1143 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0146 -2.1396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8552 -3.5684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9578 -5.1227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2022 -4.7496 0.0000 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 14 18 4 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 8 22 4 0 0 0 0 5 22 4 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 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 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 M CHG 2 19 1 21 -1 M END > 26 > -1.12 > 0 > 22 > Transform (ID: Transform Nitro) $$$$ MolID_61 Mrv1661301141710532D 35 38 0 0 0 0 999 V2000 1.5618 0.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8816 1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6848 1.1932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 2.0153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 2.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4543 1.7106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6299 1.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1411 2.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6788 2.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0100 1.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5212 0.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2988 0.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8299 1.4698 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 3.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1127 3.5326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 3.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2685 3.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0476 3.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6721 4.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5174 4.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7382 5.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1138 4.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8013 0.5642 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 -0.5161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3223 -0.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1676 2.9810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8523 0.1406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0593 0.1978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6523 3.2980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2281 3.8747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4372 2.9170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4512 3.7399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1418 5.3606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5835 5.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6654 4.8247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 2 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 10 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 5 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 18 31 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 22 35 1 0 0 0 0 M END > alprazolam > 0.02 > 1 > 22 $$$$ MolID_77 Mrv1661301141710532D 43 46 0 0 0 0 999 V2000 0.2057 0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0222 -0.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7662 -0.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9498 -1.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 -1.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4433 -1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6269 -0.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3702 -0.3745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 -0.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7183 -0.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5066 -0.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6902 -1.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0854 -1.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 -1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7827 -2.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9577 -2.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5452 -2.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9577 -3.6107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7827 -3.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1952 -2.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5452 -4.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 -2.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0100 0.4495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3893 1.4374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5986 0.8166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3710 0.1467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7381 -1.4619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5286 -2.5842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5347 0.6331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 0.1467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4786 -1.4619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6526 -2.3791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3157 -1.4384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 -2.5259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 -3.2665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8307 -4.4343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 -4.0640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5988 -3.6158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 -2.9168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1693 -3.9126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1327 -5.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2597 -4.7376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4239 -2.3467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 6 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 15 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 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 19 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 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > beloxepin > 0.82 > 1 > 22 $$$$ MolID_82 Mrv1661301141710532D 51 52 0 0 0 0 999 V2000 0.6758 -3.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 -4.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 -4.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1048 -3.7254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8193 -4.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5337 -3.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2482 -4.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9627 -3.7254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6771 -4.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3916 -3.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1061 -4.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1061 -4.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3916 -5.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6771 -4.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8206 -5.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5350 -4.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2495 -5.3754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9640 -4.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6784 -5.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5034 -5.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0909 -6.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5337 -2.9004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0883 -3.0109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0386 -3.3129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2633 -4.4399 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6758 -4.5504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 -5.5463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8028 -5.6774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1872 -4.7494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1048 -2.9004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3161 -4.7966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8193 -3.3129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5337 -4.5504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3915 -4.9504 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8802 -4.6682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3916 -2.9004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8206 -3.7254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3916 -6.2004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3266 -5.7097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4503 -6.1127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1908 -6.1127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9053 -4.2257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1648 -4.2257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3342 -4.2257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5937 -4.2257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0951 -5.9588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3270 -5.4234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8737 -4.6382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6376 -6.7792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5443 -6.7792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9462 -2.1859 0.0000 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 21 1 0 0 0 0 6 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 13 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 42 1 0 0 0 0 16 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 M END > betaxolol > 0.39 > 1 > 22 $$$$ MolID_128 Mrv1661301141710532D 43 45 0 0 0 0 999 V2000 1.7125 -1.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 -1.7468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 -0.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 -1.3343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 -2.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 -2.6737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5005 -2.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8584 -1.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5005 -1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6834 -1.7468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0959 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6834 -0.3178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9209 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3334 -0.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1584 -0.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5709 -1.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1584 -1.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3334 -1.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0148 -3.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8306 -3.0121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7134 -3.9031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8977 -4.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2038 -2.1413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6529 -2.3147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9604 -1.1528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5126 -0.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4632 -0.6893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7739 -1.3343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7739 -2.1593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4632 -2.8043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5126 -3.4780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 -3.2688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3322 -2.4221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2438 -0.6455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6840 -0.1992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9209 0.3966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5709 0.3966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3959 -1.0323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5709 -2.4612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9209 -2.4612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0771 -4.1117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5731 -4.7845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4022 -4.6788 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 2 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 3 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 7 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 23 1 1 0 0 0 0 24 1 1 0 0 0 0 25 1 1 0 0 0 0 26 3 1 0 0 0 0 27 4 1 0 0 0 0 28 4 1 0 0 0 0 29 5 1 0 0 0 0 30 5 1 0 0 0 0 31 6 1 0 0 0 0 32 7 1 0 0 0 0 33 8 1 0 0 0 0 34 9 1 0 0 0 0 35 9 1 0 0 0 0 36 14 1 0 0 0 0 37 15 1 0 0 0 0 38 16 1 0 0 0 0 39 17 1 0 0 0 0 40 18 1 0 0 0 0 41 22 1 0 0 0 0 42 22 1 0 0 0 0 43 22 1 0 0 0 0 M END > cocaine > 0.6 > 1 > 22 $$$$ MolID_164 Mrv1661301141710532D 36 38 0 0 0 0 999 V2000 -2.2837 -0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5608 -0.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8551 -0.5837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1322 -0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1150 0.6387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5735 -0.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 -0.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4861 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2148 0.9040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9715 0.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5960 1.1144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1864 -0.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6976 -0.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8732 -0.9180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4459 -1.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6427 -1.4355 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0287 -1.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8487 -1.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -1.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0063 -0.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1575 -1.1589 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1826 1.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6813 0.1689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0066 -0.9515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8862 -1.2769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1753 0.5730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9157 0.5884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0994 1.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6752 0.6693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7657 -2.3843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 -2.3061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1798 -2.4881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4952 0.3523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0070 1.7605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1504 2.5527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3583 1.6961 0.0000 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 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 7 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 6 16 4 0 0 0 0 13 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 12 20 4 0 0 0 0 19 21 1 0 0 0 0 9 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 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 > flumazenil > -0.29 > 0 > 22 $$$$ MolID_169 Mrv1661301141710532D 40 41 0 0 0 0 999 V2000 1.3572 -4.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0717 -3.6724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 -4.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5006 -3.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2151 -4.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2151 -4.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9295 -5.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9295 -6.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2151 -6.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5006 -6.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5006 -5.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9295 -3.6724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6440 -4.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3585 -3.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0730 -4.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0730 -4.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3585 -5.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6440 -4.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7874 -5.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5019 -5.7349 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3749 -6.0369 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1999 -4.6079 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9447 -3.3704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6427 -4.4974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7697 -4.7994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0717 -2.8474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4159 -4.8221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1564 -4.8221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8709 -2.9351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1303 -2.9351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5006 -4.4974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9295 -4.4974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6440 -6.5599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2151 -7.3849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 -6.5599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7128 -5.5673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3585 -2.8474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7874 -3.6724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3585 -6.1474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3585 -4.4974 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 5 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 M END > fluoxetine > 0.72 > 1 > 22 $$$$ MolID_170 Mrv1661301141710532D 43 43 0 0 0 0 999 V2000 2.0975 -3.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8119 -4.0454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5264 -3.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2409 -4.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9554 -3.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6698 -4.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3843 -3.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3843 -2.8079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0988 -2.3954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0988 -1.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3843 -1.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3843 -0.3329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0988 -4.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8132 -3.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5277 -4.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5277 -4.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8132 -5.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0988 -4.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2422 -5.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9567 -5.6954 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.8297 -5.9974 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.6547 -4.5684 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 -2.9184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 -3.2204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6850 -4.3474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8967 -2.8957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1562 -2.8957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8706 -4.7826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6111 -4.7826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3256 -2.8957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5851 -2.8957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2996 -4.7826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0401 -4.7826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9224 -1.5224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5521 -0.8811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5607 -1.2059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9310 -1.8472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0988 0.0796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6698 0.0796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8132 -2.8079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2422 -3.6329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8132 -6.1079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3843 -5.2829 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 4 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 23 1 1 0 0 0 0 24 1 1 0 0 0 0 25 1 1 0 0 0 0 26 3 1 0 0 0 0 27 3 1 0 0 0 0 28 4 1 0 0 0 0 29 4 1 0 0 0 0 30 5 1 0 0 0 0 31 5 1 0 0 0 0 32 6 1 0 0 0 0 33 6 1 0 0 0 0 34 10 1 0 0 0 0 35 10 1 0 0 0 0 36 11 1 0 0 0 0 37 11 1 0 0 0 0 38 12 1 0 0 0 0 39 12 1 0 0 0 0 40 14 1 0 0 0 0 41 15 1 0 0 0 0 42 17 1 0 0 0 0 43 18 1 0 0 0 0 M END > fluvoxamine > 0.79 > 1 > 22 $$$$ MolID_119 Mrv1661301141710532D 50 50 0 0 0 0 999 V2000 3.5498 -4.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8353 -4.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2478 -3.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4228 -4.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1209 -3.7238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1209 -2.8988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8353 -2.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4064 -2.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4064 -1.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6919 -1.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6919 -0.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0226 -0.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0226 0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6919 1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4064 0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4064 -0.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6919 2.0512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0226 2.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0226 3.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 3.7012 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4064 2.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4064 3.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1209 3.7012 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 -5.2633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2643 -4.9613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9623 -3.8343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9023 -2.9196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0343 -2.6249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4299 -3.3141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9206 -4.1962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6259 -5.0643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3151 -5.6687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5828 -2.5343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 -3.1756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 -1.6133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8597 -0.9720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1317 -1.2968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2386 -1.9381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 -0.4238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 1.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1209 1.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1209 -0.4238 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8462 2.4157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4759 1.7744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 3.3367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4308 3.9780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8597 1.7744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 2.4157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2245 4.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1209 2.8762 0.0000 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 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 17 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 1 1 0 0 0 0 25 1 1 0 0 0 0 26 1 1 0 0 0 0 27 3 1 0 0 0 0 28 3 1 0 0 0 0 29 3 1 0 0 0 0 30 4 1 0 0 0 0 31 4 1 0 0 0 0 32 4 1 0 0 0 0 33 8 1 0 0 0 0 34 8 1 0 0 0 0 35 9 1 0 0 0 0 36 9 1 0 0 0 0 37 10 1 0 0 0 0 38 10 1 0 0 0 0 39 12 1 0 0 0 0 40 13 1 0 0 0 0 41 15 1 0 0 0 0 42 16 1 0 0 0 0 43 18 1 0 0 0 0 44 18 1 0 0 0 0 45 19 1 0 0 0 0 46 19 1 0 0 0 0 47 21 1 0 0 0 0 48 21 1 0 0 0 0 49 22 1 0 0 0 0 50 22 1 0 0 0 0 M END > chlorambucil-t-butylester > 1 > 1 > 23 $$$$ MolID_318 Mrv1661301141710532D 41 44 0 0 0 0 999 V2000 1.8722 -2.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5524 -1.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7492 -1.5687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6800 -0.7466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 -0.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5926 0.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3213 0.7708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0780 0.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2929 -0.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1128 -0.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4440 -1.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9552 -1.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1352 -1.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8041 -1.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9797 -1.0512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2640 -1.2921 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7025 0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5478 1.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1722 2.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9514 2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1061 1.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4816 0.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6363 -0.1003 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1117 -2.8373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1920 -3.2779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6327 -2.1976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2059 1.1128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7817 0.5361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4820 -0.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9198 0.3566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6240 -1.1101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7751 -1.9567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5892 -2.6051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1501 -2.6673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3318 -1.5874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9831 -2.5855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1131 -0.5683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7686 2.0628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0175 3.1412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5758 2.5988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8852 0.9780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 14 15 1 0 0 0 0 2 15 4 0 0 0 0 5 15 4 0 0 0 0 11 16 1 0 0 0 0 8 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 22 23 1 0 0 0 0 24 1 1 0 0 0 0 25 1 1 0 0 0 0 26 1 1 0 0 0 0 27 6 1 0 0 0 0 28 6 1 0 0 0 0 29 9 1 0 0 0 0 30 10 1 0 0 0 0 31 10 1 0 0 0 0 32 11 1 0 0 0 0 33 12 1 0 0 0 0 34 12 1 0 0 0 0 35 13 1 0 0 0 0 36 13 1 0 0 0 0 37 14 1 0 0 0 0 38 18 1 0 0 0 0 39 19 1 0 0 0 0 40 20 1 0 0 0 0 41 21 1 0 0 0 0 M END > Triazolam > 0.57 > 1 > 23 $$$$ MolID_44 Mrv1661301141710532D 36 39 0 0 0 0 999 V2000 1.5530 0.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8728 1.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 1.2006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7452 2.0227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9847 2.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4455 1.7181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6211 1.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1323 2.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6876 2.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0188 1.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5300 0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2900 0.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8388 1.4772 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3472 3.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1039 3.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8326 3.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4972 3.6422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2773 3.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0564 3.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6809 4.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5262 4.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7470 5.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1226 4.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7925 0.5717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 -0.5086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3135 -0.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1764 2.9884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8611 0.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0505 0.2052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 2.8507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8213 4.4009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 2.9244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 3.7473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1506 5.3681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5923 5.9105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6566 4.8321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 2 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 10 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 9 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 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 22 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > 4-hydroxyalprazolam > -1.48 > 0 > 23 $$$$ MolID_60 Mrv1661301141710532D 36 39 0 0 0 0 999 V2000 3.1217 3.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2737 2.5858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0342 2.2660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9650 1.4439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 1.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7345 1.9613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9102 1.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4214 2.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6014 2.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2703 1.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 1.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5790 1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5497 1.7205 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6362 3.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3929 3.7833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0118 3.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2326 3.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3918 4.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2371 5.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5420 5.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1665 4.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8420 0.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3407 -0.1621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9325 3.5487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5084 4.1254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1126 3.2317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4279 0.3913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0678 0.5733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 3.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 3.9906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8616 5.6113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6967 6.1537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9456 5.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4384 -0.2244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 1.2044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0919 -0.5033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 2 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 10 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 1 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 5 22 1 0 0 0 0 22 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 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 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > alpha-hydroxyalprazolam > -1.28 > 0 > 23 $$$$ MolID_70 Mrv1661301141710532D 45 47 0 0 0 0 999 V2000 1.4669 -2.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4669 -1.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7524 -1.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7524 -0.4312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0379 -0.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0379 0.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7524 1.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7524 2.0438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4669 0.8063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4669 -0.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1814 -0.4312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1814 1.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 0.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6103 1.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7467 1.0612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2316 0.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7467 -0.2737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0566 0.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5415 -0.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3262 -0.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3262 0.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9936 1.2912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5415 1.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6419 -2.4937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4669 -3.3187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2919 -2.4937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2905 -1.6208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9202 -0.9795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 -1.3042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2991 -1.9455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5516 1.9560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8111 1.9560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5256 0.0690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2661 0.0690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0228 0.5043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3248 1.6313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1978 1.9332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0016 1.8458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6821 1.1289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6848 -1.0861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9481 -0.8468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1431 -0.1335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6878 -0.7602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3947 1.8730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9878 1.7551 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 6 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 5 17 4 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 18 23 1 0 0 0 0 24 1 1 0 0 0 0 25 1 1 0 0 0 0 26 1 1 0 0 0 0 27 2 1 0 0 0 0 28 2 1 0 0 0 0 29 3 1 0 0 0 0 30 3 1 0 0 0 0 31 12 1 0 0 0 0 32 12 1 0 0 0 0 33 13 1 0 0 0 0 34 13 1 0 0 0 0 35 14 1 0 0 0 0 36 14 1 0 0 0 0 37 14 1 0 0 0 0 38 15 1 0 0 0 0 39 18 1 0 0 0 0 40 19 1 0 0 0 0 41 19 1 0 0 0 0 42 20 1 0 0 0 0 43 20 1 0 0 0 0 44 23 1 0 0 0 0 45 23 1 0 0 0 0 M END > apaxifylline > -1.4 > 0 > 23 $$$$ MolID_83 Mrv1661301141710532D 52 55 0 0 0 0 999 V2000 -2.7367 -1.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0222 -0.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3077 -1.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3077 -2.0552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0222 -2.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7367 -2.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5933 -2.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5933 -3.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1212 -3.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8357 -4.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8357 -4.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5501 -5.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3439 -4.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5501 -3.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 -4.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 -4.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2913 -4.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1212 -5.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2913 -5.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1163 -5.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5288 -5.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1163 -4.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5337 -2.9907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1900 -0.5409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5603 -1.1822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6520 -0.0805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3925 -0.0805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4841 -1.1822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8544 -0.5409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3925 -3.2049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6520 -3.2049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5603 -2.1032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1900 -2.7445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2303 -2.4197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1399 -1.7784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4169 -3.3407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0466 -3.9820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8357 -3.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7280 -5.7606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1811 -4.4405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 -6.0828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0896 -4.8830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0896 -4.1774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9626 -2.9907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9791 -3.7052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9791 -5.3552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7038 -5.1341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1212 -6.5631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5288 -6.5631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3538 -5.1341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8939 -4.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 -2.5001 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 12 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 9 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 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 15 45 1 0 0 0 0 16 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 M END > biperiden > 0.85 > 1 > 23 $$$$ MolID_112 Mrv1661301141710532D 48 50 0 0 0 0 999 V2000 -5.7265 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7265 0.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0121 1.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2976 0.8334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2976 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0121 -0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5831 1.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8687 0.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1542 1.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4397 0.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4397 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1542 -0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8687 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7253 1.2459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0108 0.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7037 1.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4182 0.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1326 1.2459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8471 0.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6008 1.1689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1528 0.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7403 -0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9333 0.0129 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5502 -0.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1799 -0.6809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1799 1.5226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5502 0.8813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6418 1.9831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3823 1.9831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8443 -0.6809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4740 -0.0396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3823 -1.1414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6418 -1.1414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 1.9831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9534 1.9831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1542 2.0709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7253 -0.4041 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1542 -1.2291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0505 -0.7964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3810 0.0961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3595 0.0961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 1.9831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 1.9831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0479 0.0961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7884 0.0961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1326 2.0709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9733 0.6421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0759 -0.9123 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 19 23 4 0 0 0 0 24 1 1 0 0 0 0 25 1 1 0 0 0 0 26 2 1 0 0 0 0 27 2 1 0 0 0 0 28 3 1 0 0 0 0 29 3 1 0 0 0 0 30 5 1 0 0 0 0 31 5 1 0 0 0 0 32 6 1 0 0 0 0 33 6 1 0 0 0 0 34 7 1 0 0 0 0 35 7 1 0 0 0 0 36 9 1 0 0 0 0 37 11 1 0 0 0 0 38 12 1 0 0 0 0 39 13 1 0 0 0 0 40 15 1 0 0 0 0 41 15 1 0 0 0 0 42 16 1 0 0 0 0 43 16 1 0 0 0 0 44 17 1 0 0 0 0 45 17 1 0 0 0 0 46 18 1 0 0 0 0 47 21 1 0 0 0 0 48 22 1 0 0 0 0 M END > CHEBI338961 > 0.44 > 1 > 23 $$$$ MolID_162 Mrv1661301141710532D 36 38 0 0 0 0 999 V2000 3.9672 1.3320 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1472 1.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8160 2.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9961 2.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5073 1.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6829 1.5729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 0.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5476 1.0554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6168 1.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3225 2.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0454 1.9072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7511 2.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4740 1.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7340 3.1593 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3053 3.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1437 2.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2958 3.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 3.3949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 3.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4057 3.6054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9923 4.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8384 0.8495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6584 0.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3049 2.8432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5754 0.1066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7683 1.5097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6709 2.7381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2988 1.9541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7041 1.1447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0909 3.7369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5151 3.1602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 4.2515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9601 5.0436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1680 4.1871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 0.1849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9895 0.0028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 10 15 2 0 0 0 0 9 16 4 0 0 0 0 6 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 4 19 1 0 0 0 0 19 20 2 0 0 0 0 18 21 1 0 0 0 0 5 22 4 0 0 0 0 22 23 4 0 0 0 0 2 23 4 0 0 0 0 3 24 1 0 0 0 0 7 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 17 30 1 0 0 0 0 17 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > FFMZ > -0.09 > 0 > 23 $$$$ MolID_165 Mrv1661301141710532D 35 37 0 0 0 0 999 V2000 0.4377 -1.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6213 -0.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0237 0.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7382 -0.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4527 0.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4527 0.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7382 1.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0237 0.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6213 1.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4256 1.1952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7836 0.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4256 -0.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 -0.9364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4377 2.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3506 2.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5342 3.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0706 3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8589 3.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0425 2.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8308 2.5011 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1671 1.2769 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.8816 0.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1671 2.1019 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.3666 -1.0957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2541 -2.0836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 -1.4629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3356 -0.9421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1671 -0.3731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7382 2.1019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5269 0.0939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5269 0.8098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1877 1.6175 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3226 3.4737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1130 4.5960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4637 4.1097 0.0000 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 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 2 12 1 0 0 0 0 12 13 2 0 0 0 0 9 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 19 20 1 0 0 0 0 6 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 7 29 1 0 0 0 0 11 30 1 0 0 0 0 11 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 18 35 1 0 0 0 0 M CHG 2 21 1 23 -1 M END > flunitrazepam > 0.06 > 1 > 23 > Transform (ID: Transform Nitro) $$$$ MolID_173 Mrv1661301141710532D 47 50 0 0 0 0 999 V2000 2.2133 -2.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9584 -1.6450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0165 -1.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0812 -1.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7085 -2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5310 -2.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0668 -1.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0021 -0.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3747 -0.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5523 -0.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6297 0.4211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4366 0.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9887 -0.0205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6916 1.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2066 2.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6916 2.7121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4762 2.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1907 2.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9051 2.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9051 1.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1907 1.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4762 1.6322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4366 3.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6529 -3.0351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3026 -3.2498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8909 -2.9003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2318 -0.8007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2567 -1.9068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5733 -2.5282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8837 -2.4325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 -2.9774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2991 -2.6502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3313 -2.1489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8508 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8266 -0.8705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 -0.2492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1198 -1.1482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5235 0.3962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9022 0.0797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0776 1.0342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1907 3.6947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6196 2.8697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6196 1.2197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1907 0.3947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 3.7517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1817 4.2814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6520 3.2418 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 14 22 4 0 0 0 0 16 23 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 M END > granisetron > -0.69 > 0 > 23 $$$$ MolID_4 Mrv1661301141710532D 42 44 0 0 0 0 999 V2000 1.4360 0.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4360 0.0269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1505 -0.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7215 -0.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7215 -1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 -1.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 -2.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -2.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0541 -1.6955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1759 -3.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1596 -3.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3253 -4.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0103 -5.3223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4746 -5.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2197 -6.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8871 -7.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5546 -6.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2996 -5.9898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5649 -7.0293 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1780 -6.4773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7364 -7.8363 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.1458 -4.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4813 -3.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9964 -3.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2610 0.8519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4360 1.6769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6110 0.8519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -1.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8649 -0.7981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 0.3289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2682 0.3037 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 -0.3376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 -2.0335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6189 -3.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9801 -3.9875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8308 -5.4086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8871 -8.0843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3392 -7.0293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7846 -5.3223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 -5.1499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3018 -3.6425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3319 -2.3076 0.0000 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 5 9 4 0 0 0 0 8 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 14 18 4 0 0 0 0 15 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 12 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 10 24 4 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 6 33 1 0 0 0 0 7 34 1 0 0 0 0 11 35 1 0 0 0 0 13 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M CHG 2 19 1 21 -1 M END > 14 > -0.27 > 0 > 24 > Transform (ID: Transform Nitro) $$$$ MolID_19 Mrv1661301141710532D 37 40 0 0 0 0 999 V2000 3.1248 3.3978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2768 2.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0373 2.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9682 1.4450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1649 1.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7377 1.9624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9133 1.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4245 2.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6045 2.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2734 1.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7622 1.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5821 1.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5466 1.7216 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6393 3.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 3.7845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0149 3.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2357 3.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3887 4.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2340 5.0733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5451 5.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1696 4.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 5.0765 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8451 0.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3438 -0.1610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9356 3.5498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5115 4.1265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7431 2.6944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1157 3.2328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 0.3924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0710 0.5744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8462 3.1688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1679 3.9917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8585 5.6124 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6998 6.1548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4415 -0.2233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4238 1.2055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0950 -0.5022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 2 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 10 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 1 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 21 22 1 0 0 0 0 5 23 1 0 0 0 0 23 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 3 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > 1-hydroxymidazolam > -0.08 > 0 > 24 $$$$ MolID_45 Mrv1661301141710532D 37 40 0 0 0 0 999 V2000 1.5550 0.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8748 1.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6781 1.2001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7472 2.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9867 2.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4476 1.7176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6232 1.7498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1344 2.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6856 2.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0167 1.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5279 0.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2920 0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8367 1.4767 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3492 3.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1059 3.5396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8347 3.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4993 3.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2752 3.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0544 3.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6788 4.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5241 4.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 5.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1205 4.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6586 4.8316 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7945 0.5712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 -0.5091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3155 -0.0685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 2.4495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1744 2.9879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8591 0.1475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0525 0.2047 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6022 2.8502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8234 4.4004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4439 2.9239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4580 3.7468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1486 5.3676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5903 5.9100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 2 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 10 13 1 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 23 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 4 28 1 0 0 0 0 9 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 19 34 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 M END > 4-hydroxymidazolam > -0.22 > 0 > 24 $$$$ MolID_53 Mrv1661301141710532D 52 52 0 0 0 0 999 V2000 -3.7348 -1.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0204 -0.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0204 -0.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3059 0.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5914 -0.0026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3059 1.2349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5914 1.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5914 2.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8769 2.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 2.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 1.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8769 1.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 2.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2665 2.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9809 2.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6954 2.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4099 2.8849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1244 2.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8388 2.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1244 1.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9809 3.7099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8769 3.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1625 4.1224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5914 4.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1473 -0.5256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4493 -1.6526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3223 -1.9545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5670 -1.5169 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1968 -0.8755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4737 0.6867 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8440 0.0454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0204 1.6474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3059 2.8849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 1.2349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8769 0.4099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8962 1.7352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6367 1.7352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9809 2.0599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8387 1.6600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3274 1.9421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4099 3.7099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1244 3.2974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0524 2.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6638 2.8849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0524 3.6818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6196 0.9948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5958 0.9704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9115 1.8945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6954 4.1224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1789 4.8369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3059 4.5349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0039 3.4080 0.0000 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 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 15 21 1 0 0 0 0 9 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 25 1 1 0 0 0 0 26 1 1 0 0 0 0 27 1 1 0 0 0 0 28 2 1 0 0 0 0 29 2 1 0 0 0 0 30 3 1 0 0 0 0 31 3 1 0 0 0 0 32 6 1 0 0 0 0 33 8 1 0 0 0 0 34 11 1 0 0 0 0 35 12 1 0 0 0 0 36 14 1 0 0 0 0 37 14 1 0 0 0 0 38 15 1 0 0 0 0 39 16 1 0 0 0 0 40 16 1 0 0 0 0 41 17 1 0 0 0 0 42 18 1 0 0 0 0 43 19 1 0 0 0 0 44 19 1 0 0 0 0 45 19 1 0 0 0 0 46 20 1 0 0 0 0 47 20 1 0 0 0 0 48 20 1 0 0 0 0 49 21 1 0 0 0 0 50 24 1 0 0 0 0 51 24 1 0 0 0 0 52 24 1 0 0 0 0 M END > acetaminophen > -0.37 > 0 > 24 $$$$ MolID_105 Mrv1661301141710532D 51 53 0 0 0 0 999 V2000 -2.8680 -4.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8680 -4.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1536 -3.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4391 -4.1171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4391 -4.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1536 -5.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7246 -3.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 -4.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7043 -3.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4188 -4.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4188 -4.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7043 -5.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 -4.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1333 -3.7046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8477 -4.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5622 -3.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2767 -4.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9912 -3.7046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7056 -4.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4201 -3.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1346 -4.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1346 -4.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4201 -5.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7056 -4.9421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6916 -4.9901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3214 -5.6314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3214 -3.4279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6916 -4.0692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7833 -2.9674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5238 -2.9674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9857 -5.6314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6155 -4.9901 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5238 -6.0919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7833 -6.0919 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3544 -2.9674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0949 -2.9674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7043 -2.8796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1333 -5.3546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7043 -6.1796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 -5.7468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4775 -4.8544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2180 -4.8544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9325 -2.9674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1920 -2.9674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9064 -4.8544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6469 -4.8544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9912 -2.8796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4201 -2.8796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8490 -3.7046 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8490 -5.3546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4201 -6.1796 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 19 24 4 0 0 0 0 25 1 1 0 0 0 0 26 1 1 0 0 0 0 27 2 1 0 0 0 0 28 2 1 0 0 0 0 29 3 1 0 0 0 0 30 3 1 0 0 0 0 31 5 1 0 0 0 0 32 5 1 0 0 0 0 33 6 1 0 0 0 0 34 6 1 0 0 0 0 35 7 1 0 0 0 0 36 7 1 0 0 0 0 37 9 1 0 0 0 0 38 11 1 0 0 0 0 39 12 1 0 0 0 0 40 13 1 0 0 0 0 41 15 1 0 0 0 0 42 15 1 0 0 0 0 43 16 1 0 0 0 0 44 16 1 0 0 0 0 45 17 1 0 0 0 0 46 17 1 0 0 0 0 47 18 1 0 0 0 0 48 20 1 0 0 0 0 49 21 1 0 0 0 0 50 22 1 0 0 0 0 51 23 1 0 0 0 0 M END > CHEBI338033 > 0.69 > 1 > 24 $$$$ MolID_166 Mrv1661301141710532D 39 41 0 0 0 0 999 V2000 -2.3052 -0.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 -0.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 -0.6070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1537 -0.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1365 0.6154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5521 -0.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3126 -0.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4646 0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1934 0.8807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9501 0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 1.0912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1649 -0.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6761 -0.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8517 -0.9413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4244 -1.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6212 -1.4588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0072 -1.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8272 -1.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3160 -1.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9849 -0.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1360 -1.1822 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1612 1.7051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4311 2.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3989 2.9137 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7028 0.1457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0281 -0.9748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9077 -1.3001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1968 0.5497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9372 0.5651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0779 1.2228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6537 0.6460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7443 -2.4075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5184 -2.3293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1584 -2.5114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4737 0.3291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9823 1.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5873 2.4115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6186 2.2322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1290 2.5294 0.0000 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 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 7 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 6 16 4 0 0 0 0 13 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 12 20 4 0 0 0 0 19 21 1 0 0 0 0 9 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 15 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 20 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > fluoroethylflumazenil > -0.14 > 0 > 24 $$$$ MolID_5 Mrv1661301141710532D 44 46 0 0 0 0 999 V2000 -4.3025 9.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5880 9.2601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8735 9.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5880 8.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8735 8.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1591 8.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4446 8.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4446 7.1976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1591 6.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8735 7.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1591 5.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4446 5.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4446 4.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7301 4.3101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7301 3.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0627 3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3176 2.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1426 2.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3976 3.0002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 3.2551 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8935 4.0621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3350 2.7031 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.1591 4.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8735 4.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8735 5.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8900 10.3871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0170 10.0851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7150 8.9581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 8.9581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1591 10.0851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2860 10.3871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4116 8.3871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0414 7.7458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5757 9.0185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7301 8.4351 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5880 6.7851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7301 5.9601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 4.7226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1673 1.5481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6275 1.5481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1822 3.2551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1591 3.4851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5880 4.3101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5880 5.9601 0.0000 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 5 10 4 0 0 0 0 9 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 15 19 4 0 0 0 0 16 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 13 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 11 25 4 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 10 36 1 0 0 0 0 12 37 1 0 0 0 0 14 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M CHG 2 20 1 22 -1 M END > 15 > -0.28 > 0 > 25 > Transform (ID: Transform Nitro) $$$$ MolID_103 Mrv1661301141710532D 41 44 0 0 0 0 999 V2000 -2.1589 1.6927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3404 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8417 2.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0206 0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2174 0.6407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1482 -0.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9087 -0.5012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4479 0.1232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5575 -0.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3180 -0.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1988 0.9087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9555 0.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5799 1.1192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1703 -0.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6815 -0.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8571 -0.9133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4299 -1.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6266 -1.4308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0127 -1.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8326 -1.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3214 -1.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9903 -0.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4791 0.3571 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1666 1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0557 2.5112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9775 1.7960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2622 0.8742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6602 2.3499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3360 1.5949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0812 2.5665 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9538 3.0640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0833 1.2508 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 0.6740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7497 -2.3795 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5239 -2.3013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1638 -2.4834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1414 -1.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9910 1.7653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1344 2.5574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3422 1.7009 0.0000 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 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 6 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 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 15 16 4 0 0 0 0 16 17 1 0 0 0 0 10 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 9 19 4 0 0 0 0 16 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 15 23 4 0 0 0 0 23 24 1 0 0 0 0 12 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 18 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > CHEBI218555 > -0.3 > 0 > 25 $$$$ MolID_161 Mrv1661301141710532D 53 55 0 0 0 0 999 V2000 0.7260 -1.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 -0.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 -0.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 0.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1550 -0.5548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1550 -1.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8695 -1.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8695 -2.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1550 -3.0298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 -2.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 -1.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1550 -3.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 -4.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 -5.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1550 -5.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1550 -6.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 -6.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 -6.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 -5.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8695 -0.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8695 0.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5839 1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2984 0.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2984 -0.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5839 -0.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0116 -0.9673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0116 -1.7923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 -2.2048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5828 0.2576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0941 -0.0245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 -0.9673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6931 -1.7444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3228 -1.1030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3228 -3.3066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6931 -2.6653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8085 -3.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2973 -3.4298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9708 -2.4243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 -1.9356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6083 -4.5441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 -3.9028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6185 -4.3371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1550 -4.6798 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9800 -5.5048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8695 -6.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 -7.5673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0116 -6.7423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0116 -5.0923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1550 1.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5839 1.9202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0129 1.0952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0129 -0.5548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1899 -1.1147 0.0000 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 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 14 19 4 0 0 0 0 5 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 20 25 4 0 0 0 0 26 1 1 0 0 0 0 27 1 1 0 0 0 0 28 1 1 0 0 0 0 29 2 1 0 0 0 0 30 2 1 0 0 0 0 31 6 1 0 0 0 0 32 7 1 0 0 0 0 33 7 1 0 0 0 0 34 8 1 0 0 0 0 35 8 1 0 0 0 0 36 10 1 0 0 0 0 37 10 1 0 0 0 0 38 11 1 0 0 0 0 39 11 1 0 0 0 0 40 12 1 0 0 0 0 41 12 1 0 0 0 0 42 13 1 0 0 0 0 43 13 1 0 0 0 0 44 15 1 0 0 0 0 45 16 1 0 0 0 0 46 17 1 0 0 0 0 47 18 1 0 0 0 0 48 19 1 0 0 0 0 49 21 1 0 0 0 0 50 22 1 0 0 0 0 51 23 1 0 0 0 0 52 24 1 0 0 0 0 53 25 1 0 0 0 0 M END > fentanyl > 0.59 > 1 > 25 $$$$ MolID_184 Mrv1661301141710532D 41 43 0 0 0 0 999 V2000 -1.3447 -0.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 -0.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0348 -1.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7498 -1.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7498 -0.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0348 -0.0642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2897 0.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2623 1.3335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0967 0.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6487 0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4557 0.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7106 1.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1586 1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3516 1.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5176 1.4066 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1788 -0.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1788 -1.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -1.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8933 -1.5566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -1.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2897 -2.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2623 -2.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0693 -2.6252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0074 -3.5814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3447 0.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1697 -0.7316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3447 -1.5566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9537 -0.4877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0077 -0.1627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4135 2.6328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7996 2.2897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 0.9184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8933 0.0934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.3816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0202 -1.8586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3222 -0.7316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1952 -0.4296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0878 -1.9748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 -2.6991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7996 -3.7529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 2 6 4 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 9 14 4 0 0 0 0 12 15 1 0 0 0 0 5 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 4 19 4 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 3 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 21 36 1 0 0 0 0 21 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 25 41 1 0 0 0 0 M END > indomethacin > -1.26 > 0 > 25 $$$$ MolID_6 Mrv1661301141710532D 54 56 0 0 0 0 999 V2000 0.7241 -2.8801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7241 -2.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4385 -1.6426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1530 -2.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8675 -1.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5820 -2.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2964 -1.6426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0109 -2.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7254 -1.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4398 -2.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1543 -1.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8688 -2.0551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5832 -1.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2977 -2.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2977 -2.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5832 -3.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8688 -2.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4398 -2.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7254 -3.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0109 -2.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0096 -1.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7049 -2.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4193 -1.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4193 -0.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7049 -0.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0096 -0.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4385 -0.8176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7828 -2.7923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5233 -2.7923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2377 -0.9053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4972 -0.9053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2117 -2.7923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9522 -2.7923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7254 -0.8176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5246 -0.9053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7840 -0.9053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9535 -0.9053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2130 -0.9053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1213 -2.0071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7511 -1.3658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7511 -3.5694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1213 -2.9280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2130 -4.0298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9535 -4.0298 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0452 -2.9280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4154 -3.5694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6217 -3.6848 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7254 -4.1176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2964 -3.2926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7049 -2.8801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1338 -2.0551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1338 -0.4051 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7049 0.4199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7241 -0.4051 0.0000 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 10 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 8 20 4 0 0 0 0 2 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 27 3 1 0 0 0 0 28 4 1 0 0 0 0 29 4 1 0 0 0 0 30 5 1 0 0 0 0 31 5 1 0 0 0 0 32 6 1 0 0 0 0 33 6 1 0 0 0 0 34 9 1 0 0 0 0 35 11 1 0 0 0 0 36 11 1 0 0 0 0 37 13 1 0 0 0 0 38 13 1 0 0 0 0 39 14 1 0 0 0 0 40 14 1 0 0 0 0 41 15 1 0 0 0 0 42 15 1 0 0 0 0 43 16 1 0 0 0 0 44 16 1 0 0 0 0 45 17 1 0 0 0 0 46 17 1 0 0 0 0 47 18 1 0 0 0 0 48 19 1 0 0 0 0 49 20 1 0 0 0 0 50 22 1 0 0 0 0 51 23 1 0 0 0 0 52 24 1 0 0 0 0 53 25 1 0 0 0 0 54 26 1 0 0 0 0 M END > 17 > -0.24 > 0 > 26 $$$$ MolID_86 Mrv1661301141710532D 46 49 0 0 0 0 999 V2000 7.0939 4.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3065 4.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0603 5.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5190 4.1037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3385 3.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5511 3.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 2.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 1.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6170 1.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9327 0.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3054 0.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6020 0.8179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8547 0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1155 0.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9409 1.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1553 1.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5443 1.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7189 0.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1079 -0.0222 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5044 0.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8455 -0.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4624 2.2801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 3.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8891 3.5449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9454 2.7399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5526 3.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3400 3.8086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8813 4.8422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8477 5.3834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1342 5.9590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3295 5.5200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4270 4.6085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9882 1.4455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3278 2.1036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6673 2.5083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5506 0.3761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7314 1.1293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9765 -0.3697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7487 -0.3089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9807 2.6991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7587 1.5904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6790 -0.5261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4346 3.3312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7309 3.6364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1699 2.8316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0814 2.9292 0.0000 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 1 0 0 0 0 18 20 4 0 0 0 0 14 20 4 0 0 0 0 13 21 2 0 0 0 0 7 22 4 0 0 0 0 15 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 6 24 4 0 0 0 0 5 25 2 0 0 0 0 2 26 1 0 0 0 0 27 1 1 0 0 0 0 28 1 1 0 0 0 0 29 1 1 0 0 0 0 30 3 1 0 0 0 0 31 3 1 0 0 0 0 32 3 1 0 0 0 0 33 8 1 0 0 0 0 34 9 1 0 0 0 0 35 9 1 0 0 0 0 36 10 1 0 0 0 0 37 10 1 0 0 0 0 38 11 1 0 0 0 0 39 11 1 0 0 0 0 40 16 1 0 0 0 0 41 17 1 0 0 0 0 42 20 1 0 0 0 0 43 23 1 0 0 0 0 44 26 1 0 0 0 0 45 26 1 0 0 0 0 46 26 1 0 0 0 0 M END > bretazenil > -0.09 > 0 > 26 $$$$ MolID_88 Mrv1661301141710532D 49 51 0 0 0 0 999 V2000 -0.6761 -1.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0383 -1.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0383 -2.4929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6761 -2.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3906 -2.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3906 -1.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2151 -1.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6523 -2.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4768 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8641 -1.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4269 -0.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6024 -0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6886 -1.5527 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.8278 -0.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7528 -2.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4673 -2.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1818 -2.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8962 -2.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8962 -1.6679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6107 -2.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3252 -2.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0396 -2.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0396 -3.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3252 -4.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6107 -3.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7541 -4.1429 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3059 -0.5182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0464 -0.5182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8619 -1.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -0.9786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0464 -3.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3059 -3.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2142 -2.5409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8439 -3.1822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8433 -3.1413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9140 -3.0096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8142 -0.1535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5574 -0.0869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0112 -0.1639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3826 -3.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1231 -3.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -1.7557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0970 -1.7557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8115 -3.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 -3.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3252 -1.6679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7541 -2.4929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3252 -4.9679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8962 -4.1429 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 10 13 1 0 0 0 0 6 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 20 25 4 0 0 0 0 23 26 1 0 0 0 0 27 1 1 0 0 0 0 28 1 1 0 0 0 0 29 2 1 0 0 0 0 30 2 1 0 0 0 0 31 4 1 0 0 0 0 32 4 1 0 0 0 0 33 5 1 0 0 0 0 34 5 1 0 0 0 0 35 8 1 0 0 0 0 36 9 1 0 0 0 0 37 11 1 0 0 0 0 38 12 1 0 0 0 0 39 14 1 0 0 0 0 40 15 1 0 0 0 0 41 15 1 0 0 0 0 42 16 1 0 0 0 0 43 16 1 0 0 0 0 44 17 1 0 0 0 0 45 17 1 0 0 0 0 46 21 1 0 0 0 0 47 22 1 0 0 0 0 48 24 1 0 0 0 0 49 25 1 0 0 0 0 M END > bromperidol > 1.38 > 1 > 26 $$$$ MolID_104 Mrv1661301141710532D 46 48 0 0 0 0 999 V2000 -2.2663 -6.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9308 -5.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1103 -5.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6254 -5.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9609 -6.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7814 -6.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1951 -5.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5307 -5.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1182 -4.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 -3.8020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4239 -4.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3376 -4.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9507 -5.5100 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7792 -6.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7354 -5.2551 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1383 -3.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8528 -4.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5673 -3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2818 -4.1375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9962 -3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7107 -4.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4252 -3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1396 -4.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1396 -4.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4252 -5.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7107 -4.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0868 -6.2281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4157 -4.7208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 -4.5483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4760 -7.3905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1170 -7.5630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3289 -6.6973 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9280 -6.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2723 -3.6883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8898 -3.0067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1383 -2.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4826 -4.8748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 -4.8748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9375 -2.9878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 -2.9878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3665 -2.9878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -2.9878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4252 -2.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8541 -3.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8541 -5.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4252 -6.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 1 6 4 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 8 12 4 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 11 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 5 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 M CHG 2 13 1 15 -1 M END > CHEBI337303 > -0.12 > 0 > 26 > Transform (ID: Transform Nitro) $$$$ MolID_111 Mrv1661301141710532D 42 45 0 0 0 0 999 V2000 -1.6753 2.3609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3555 1.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1160 1.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0357 0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2324 0.6516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1633 -0.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9238 -0.4903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4629 0.1341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5425 -0.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 -0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 0.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1838 0.9196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9405 0.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5649 1.1301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1553 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6665 -0.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8421 -0.9024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4148 -1.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6116 -1.4199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9976 -1.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8176 -1.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3064 -1.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9753 -0.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 0.3680 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1516 1.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5950 1.9202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9148 2.6807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9951 3.1213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4358 2.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9410 1.2761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4276 0.5167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5295 0.7003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0683 1.2617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6441 0.6850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7346 -2.3686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5088 -2.2904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1487 -2.4725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1264 -1.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9759 1.7762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1194 2.5683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3272 1.7118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1689 1.6086 0.0000 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 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 4 8 4 0 0 0 0 6 9 1 0 0 0 0 9 10 4 0 0 0 0 10 11 1 0 0 0 0 11 12 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 15 16 4 0 0 0 0 16 17 1 0 0 0 0 10 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 9 19 4 0 0 0 0 16 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 15 23 4 0 0 0 0 23 24 1 0 0 0 0 12 25 1 0 0 0 0 2 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 18 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > CHEBI338585 > -1.34 > 0 > 26 $$$$ MolID_117 Mrv1661301141710532D 51 53 0 0 0 0 999 V2000 -1.3145 -4.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9020 -3.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 -4.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 -3.6076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0088 -4.9801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 -5.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7057 -5.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4201 -4.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1346 -5.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8491 -4.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5635 -5.3926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2780 -4.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9925 -5.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9925 -6.2176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2780 -6.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5635 -6.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7070 -6.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4214 -6.2176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1359 -6.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1359 -7.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4214 -7.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7070 -7.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4214 -8.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4214 -9.5176 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5964 -8.6926 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2464 -8.6926 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0794 -4.3935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9985 -5.1639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 -3.1651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5521 -3.4802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2928 -5.9477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5351 -6.1087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3354 -6.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0759 -6.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7904 -4.2429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0499 -4.2429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7643 -6.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5049 -6.1299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2193 -4.2429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4788 -4.2429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6483 -4.2429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9078 -4.2429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8161 -5.3446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4458 -4.7033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9078 -7.3674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6483 -7.3674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7399 -6.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1102 -6.9069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8504 -6.2176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8504 -7.8676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9925 -7.8676 0.0000 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 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 21 23 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 27 1 1 0 0 0 0 28 1 1 0 0 0 0 29 2 1 0 0 0 0 30 2 1 0 0 0 0 31 6 1 0 0 0 0 32 6 1 0 0 0 0 33 7 1 0 0 0 0 34 7 1 0 0 0 0 35 8 1 0 0 0 0 36 8 1 0 0 0 0 37 9 1 0 0 0 0 38 9 1 0 0 0 0 39 10 1 0 0 0 0 40 10 1 0 0 0 0 41 12 1 0 0 0 0 42 12 1 0 0 0 0 43 13 1 0 0 0 0 44 13 1 0 0 0 0 45 15 1 0 0 0 0 46 15 1 0 0 0 0 47 16 1 0 0 0 0 48 16 1 0 0 0 0 49 19 1 0 0 0 0 50 20 1 0 0 0 0 51 22 1 0 0 0 0 M END > CHEBI568728 > 0.16 > 1 > 26 $$$$ MolID_174 Mrv1661301141710532D 49 51 0 0 0 0 999 V2000 -0.6761 -1.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0383 -1.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0383 -2.4929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6761 -2.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3906 -2.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3906 -1.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2151 -1.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6523 -2.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4768 -2.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8641 -1.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4269 -0.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6024 -0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6886 -1.5527 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8278 -0.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7528 -2.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4673 -2.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1818 -2.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8962 -2.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8962 -1.6679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6107 -2.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3252 -2.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0396 -2.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0396 -3.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3252 -4.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6107 -3.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7541 -4.1429 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3059 -0.5182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0464 -0.5182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8619 -1.6199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4917 -0.9786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0464 -3.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3059 -3.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2142 -2.5409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8439 -3.1822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8433 -3.1413 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9140 -3.0096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8142 -0.1535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5574 -0.0869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0112 -0.1639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3826 -3.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1231 -3.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -1.7557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0970 -1.7557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8115 -3.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 -3.6426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3252 -1.6679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7541 -2.4929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3252 -4.9679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8962 -4.1429 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 10 13 1 0 0 0 0 6 14 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 20 25 4 0 0 0 0 23 26 1 0 0 0 0 27 1 1 0 0 0 0 28 1 1 0 0 0 0 29 2 1 0 0 0 0 30 2 1 0 0 0 0 31 4 1 0 0 0 0 32 4 1 0 0 0 0 33 5 1 0 0 0 0 34 5 1 0 0 0 0 35 8 1 0 0 0 0 36 9 1 0 0 0 0 37 11 1 0 0 0 0 38 12 1 0 0 0 0 39 14 1 0 0 0 0 40 15 1 0 0 0 0 41 15 1 0 0 0 0 42 16 1 0 0 0 0 43 16 1 0 0 0 0 44 17 1 0 0 0 0 45 17 1 0 0 0 0 46 21 1 0 0 0 0 47 22 1 0 0 0 0 48 24 1 0 0 0 0 49 25 1 0 0 0 0 M END > haloperidol > 1.33 > 1 > 26 $$$$ MolID_178 Mrv1661301141710532D 53 55 0 0 0 0 999 V2000 5.7103 -3.3823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4248 -2.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1392 -3.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8537 -2.9698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5682 -3.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2826 -2.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9971 -3.3823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7116 -2.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4260 -3.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4260 -4.2073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1405 -4.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8550 -4.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8550 -3.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5695 -2.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2839 -3.3823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2839 -4.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5695 -4.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9984 -2.9698 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.1405 -5.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8550 -5.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8550 -6.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1405 -7.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4260 -6.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4260 -5.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7116 -4.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9971 -4.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9958 -2.9698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7950 -2.2326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0545 -2.2326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7690 -4.1196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5095 -4.1196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1979 -4.1196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9384 -4.1196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6529 -2.2326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9124 -2.2326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0818 -2.2326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3413 -2.2326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2497 -3.3344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8794 -2.6931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1405 -3.7948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6731 -2.5776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5695 -2.1448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9984 -4.6198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5695 -5.4448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8550 -5.0323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5695 -7.0948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1405 -7.9198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7116 -7.0948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7116 -5.4448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9971 -5.0323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4260 -5.0323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2219 -3.9252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2219 -4.4895 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 15 18 1 0 0 0 0 11 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 19 24 4 0 0 0 0 10 25 1 0 0 0 0 25 26 1 0 0 0 0 7 26 1 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 11 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 M END > Hydroxyzine > 0.39 > 1 > 26 $$$$ MolID_197 Mrv1661301141710532D 42 44 0 0 0 0 999 V2000 -2.2400 1.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2400 2.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5255 2.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 2.0496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 1.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5255 0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0966 0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0966 -0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 -0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 -1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0966 -1.6629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6179 -1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6179 -0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3323 -0.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0468 -0.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0468 -1.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3323 -1.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3323 -2.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3323 -3.3129 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 -2.4879 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1573 -2.4879 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5255 -1.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2400 -2.0754 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1130 -2.3774 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9380 -0.9484 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6179 1.2246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0636 1.1766 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6934 0.5353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6934 2.7389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0636 2.0976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1553 3.1993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8958 3.1993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0966 2.4621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 0.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1575 0.2818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6688 -0.0004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6179 0.3996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0966 -0.8379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7448 0.7016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7613 -0.0129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7613 -1.6629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0304 1.9391 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 10 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 7 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 9 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > mefloquine > 0.63 > 1 > 26 $$$$ MolID_198 Mrv1661301141710532D 52 55 0 0 0 0 999 V2000 4.4207 -2.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7062 -2.8706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7062 -3.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 -4.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2772 -3.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2772 -2.8706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 -2.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 -1.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2772 -1.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2772 -0.3956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7062 -0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4207 0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4207 0.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7062 1.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 0.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2772 1.2544 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5628 0.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5628 0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8483 -0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1338 0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1338 0.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8483 1.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5806 -0.3956 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5806 -1.2206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2951 0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8332 -3.1726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1351 -2.0456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0082 -1.7436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1595 -4.3849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5298 -3.7436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6215 -4.8453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3620 -4.8453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4536 -3.7436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8239 -4.3849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8239 -2.1813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4536 -2.8226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7062 -2.0456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6237 -1.1028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 -0.8206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4536 -1.2686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8239 -1.9099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3955 -0.8489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 0.0049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1351 1.2544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7062 2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8483 -1.2206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5806 1.2544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8483 2.0794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8826 0.7314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0096 0.4294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7076 -0.6976 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 11 16 4 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 4 0 0 0 0 10 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 27 1 1 0 0 0 0 28 1 1 0 0 0 0 29 1 1 0 0 0 0 30 3 1 0 0 0 0 31 3 1 0 0 0 0 32 4 1 0 0 0 0 33 4 1 0 0 0 0 34 5 1 0 0 0 0 35 5 1 0 0 0 0 36 6 1 0 0 0 0 37 6 1 0 0 0 0 38 7 1 0 0 0 0 39 8 1 0 0 0 0 40 8 1 0 0 0 0 41 9 1 0 0 0 0 42 9 1 0 0 0 0 43 12 1 0 0 0 0 44 13 1 0 0 0 0 45 14 1 0 0 0 0 46 15 1 0 0 0 0 47 20 1 0 0 0 0 48 22 1 0 0 0 0 49 23 1 0 0 0 0 50 26 1 0 0 0 0 51 26 1 0 0 0 0 52 26 1 0 0 0 0 M END > mesoridazine > -0.28 > 0 > 26 $$$$ MolID_101 Mrv1661301141710532D 52 54 0 0 0 0 999 V2000 -3.6187 -2.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3332 -2.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3332 -1.6618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6187 -1.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9042 -1.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9042 -2.4868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1898 -2.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4753 -2.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7608 -2.8993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0463 -2.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6681 -2.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3826 -2.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6681 -3.7243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0476 -1.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0476 -0.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7621 -0.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7621 0.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0476 1.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3332 0.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3332 -0.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7621 -1.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7621 -2.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4766 -2.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1911 -2.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1911 -1.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4766 -1.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9055 -2.8993 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9890 -3.6366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2484 -3.6366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1568 -2.5348 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7865 -3.1761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2484 -0.5121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9890 -0.5121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0806 -1.6138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4509 -0.9725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5600 -3.6366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8195 -3.6366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1050 -1.7496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8455 -1.7496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3239 -1.7496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4166 -1.7496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0971 -2.8993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3332 -0.8368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4766 -0.4243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4766 1.2257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0476 2.0507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6187 1.2257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5453 0.2330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5803 -3.2915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4766 -3.7243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9055 -1.2493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7621 -0.8368 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 15 20 4 0 0 0 0 14 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 24 27 1 0 0 0 0 28 1 1 0 0 0 0 29 1 1 0 0 0 0 30 2 1 0 0 0 0 31 2 1 0 0 0 0 32 4 1 0 0 0 0 33 4 1 0 0 0 0 34 5 1 0 0 0 0 35 5 1 0 0 0 0 36 7 1 0 0 0 0 37 7 1 0 0 0 0 38 8 1 0 0 0 0 39 8 1 0 0 0 0 40 10 1 0 0 0 0 41 10 1 0 0 0 0 42 12 1 0 0 0 0 43 14 1 0 0 0 0 44 16 1 0 0 0 0 45 17 1 0 0 0 0 46 18 1 0 0 0 0 47 19 1 0 0 0 0 48 20 1 0 0 0 0 49 22 1 0 0 0 0 50 23 1 0 0 0 0 51 25 1 0 0 0 0 52 26 1 0 0 0 0 M END > cetirizine > -2.15 > 0 > 27 $$$$ MolID_110 Mrv1661301141710532D 43 46 0 0 0 0 999 V2000 -0.4798 1.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2403 1.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5601 2.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3786 2.4260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9205 0.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1172 0.6135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0481 -0.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8086 -0.5284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3477 0.0960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6577 -0.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4181 -0.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5702 0.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2990 0.8815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0557 0.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6801 1.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2705 -0.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7817 -0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9573 -0.9405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 -1.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7268 -1.4580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1128 -1.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9328 -1.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4216 -1.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0905 -0.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5793 0.3298 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2668 1.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0008 1.2424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1600 1.1215 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2807 2.2018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7996 2.6425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6722 3.1401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0588 1.6655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0358 2.9247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1835 1.2235 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7593 0.6468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8498 -2.4068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 -2.3286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2639 -2.5106 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2416 -1.1814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0911 1.7380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2346 2.5302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 1.6736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4094 0.5257 0.0000 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 3 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 5 9 4 0 0 0 0 7 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 1 0 0 0 0 11 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 10 20 4 0 0 0 0 17 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 16 24 4 0 0 0 0 24 25 1 0 0 0 0 13 26 1 0 0 0 0 2 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 19 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > CHEBI338584 > -1.82 > 0 > 27 $$$$ MolID_113 Mrv1661301141710532D 54 57 0 0 0 0 999 V2000 -0.4169 -4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4169 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2975 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 -3.8542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 -4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2975 -5.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7265 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1554 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8699 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8699 -4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1554 -5.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 -4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5844 -3.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2988 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0133 -3.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7278 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4423 -3.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1567 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9104 -3.5186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4624 -4.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2874 -4.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6999 -4.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2874 -5.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4624 -5.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0499 -4.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2430 -4.6747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2405 -4.7271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8703 -5.3685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8703 -3.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2405 -3.8062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 -2.7044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0727 -2.7044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4654 -5.3685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8356 -4.7271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0727 -5.8289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 -5.8289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0967 -2.7044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3562 -2.7044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1554 -2.6167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5844 -5.0917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1554 -5.9167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2591 -5.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9286 -4.5914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6691 -4.5914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3836 -2.7044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6431 -2.7044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3575 -4.5914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0980 -4.5914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4423 -2.6167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6999 -3.4172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5249 -4.8462 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6999 -6.2751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0499 -6.2751 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 10 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 26 27 4 0 0 0 0 19 27 4 0 0 0 0 28 1 1 0 0 0 0 29 1 1 0 0 0 0 30 2 1 0 0 0 0 31 2 1 0 0 0 0 32 3 1 0 0 0 0 33 3 1 0 0 0 0 34 5 1 0 0 0 0 35 5 1 0 0 0 0 36 6 1 0 0 0 0 37 6 1 0 0 0 0 38 7 1 0 0 0 0 39 7 1 0 0 0 0 40 9 1 0 0 0 0 41 11 1 0 0 0 0 42 12 1 0 0 0 0 43 13 1 0 0 0 0 44 15 1 0 0 0 0 45 15 1 0 0 0 0 46 16 1 0 0 0 0 47 16 1 0 0 0 0 48 17 1 0 0 0 0 49 17 1 0 0 0 0 50 18 1 0 0 0 0 51 22 1 0 0 0 0 52 23 1 0 0 0 0 53 24 1 0 0 0 0 54 25 1 0 0 0 0 M END > CHEBI339055 > 0.22 > 1 > 27 $$$$ MolID_76 Mrv1661301141710532D 52 54 0 0 0 0 999 V2000 -1.0351 -3.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2147 -3.3751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2703 -4.0425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0908 -3.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5033 -3.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3102 -3.4133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3965 -4.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1109 -4.6463 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8254 -4.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5399 -4.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2543 -4.2338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9688 -4.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7225 -4.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2745 -4.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0950 -4.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5799 -5.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4004 -5.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8853 -6.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5498 -6.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7293 -6.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2444 -6.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8620 -5.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0551 -5.4668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8940 -3.5038 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.6786 -3.2489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2809 -2.9518 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.6428 -4.5694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1209 -2.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1214 -2.6408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8556 -3.5476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9489 -4.2818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3678 -4.5654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3087 -4.8666 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1677 -2.4881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9233 -2.8613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1957 -3.4966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4551 -3.4966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1696 -5.3836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9101 -5.3836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2543 -3.4088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7331 -4.3147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0566 -4.0135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7360 -4.6652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7058 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0347 -7.5074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3937 -7.6799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4239 -6.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4278 -6.3398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2566 -5.6742 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8746 -2.9570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4565 -1.8677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6328 -2.2859 0.0000 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 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 16 21 4 0 0 0 0 14 22 4 0 0 0 0 22 23 4 0 0 0 0 12 23 4 0 0 0 0 13 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 7 27 4 0 0 0 0 4 27 4 0 0 0 0 2 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > BBCPD60 > -0.73 > 0 > 28 > Transform (ID: Transform Nitro) $$$$ MolID_90 Mrv1661301141710532D 59 62 0 0 0 0 999 V2000 -0.0248 -0.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0248 0.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7599 1.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 0.3780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7599 -0.2895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 1.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4823 1.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8948 1.8069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8948 0.3780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4823 -0.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8948 -1.0510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 -0.3365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7198 0.3780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1323 1.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9573 1.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3698 1.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1948 1.8069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6073 2.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4323 2.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8448 1.8069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4323 1.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6073 1.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6698 1.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0823 2.5214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9073 2.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3198 1.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9073 1.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0823 1.0924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8417 -0.1494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3864 -0.7760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3864 1.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8417 0.9053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9196 1.8548 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3206 1.7438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3206 -0.9878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9196 -1.0989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9236 1.8733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3505 1.8583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3505 -1.1023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9236 -1.1173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7677 -0.4456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4091 -0.0754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0843 1.9160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4430 1.5458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0052 0.2688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6466 0.6391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3218 2.6305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6805 2.2602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5593 3.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9180 2.9747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1216 2.9747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4802 3.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4802 0.2688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1216 0.6391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9180 0.6391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5593 0.2688 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3198 3.2358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1448 1.8069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3198 0.3780 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 4 12 1 0 0 0 0 9 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 23 28 4 0 0 0 0 29 1 1 0 0 0 0 30 1 1 0 0 0 0 31 2 1 0 0 0 0 32 2 1 0 0 0 0 33 3 1 0 0 0 0 34 3 1 0 0 0 0 35 5 1 0 0 0 0 36 5 1 0 0 0 0 37 6 1 0 0 0 0 38 6 1 0 0 0 0 39 12 1 0 0 0 0 40 12 1 0 0 0 0 41 13 1 0 0 0 0 42 13 1 0 0 0 0 43 14 1 0 0 0 0 44 14 1 0 0 0 0 45 15 1 0 0 0 0 46 15 1 0 0 0 0 47 16 1 0 0 0 0 48 16 1 0 0 0 0 49 18 1 0 0 0 0 50 18 1 0 0 0 0 51 19 1 0 0 0 0 52 19 1 0 0 0 0 53 21 1 0 0 0 0 54 21 1 0 0 0 0 55 22 1 0 0 0 0 56 22 1 0 0 0 0 57 25 1 0 0 0 0 58 26 1 0 0 0 0 59 27 1 0 0 0 0 M END > buspirone > 0.49 > 1 > 28 $$$$ MolID_148 Mrv1661301141710532D 57 60 0 0 0 0 999 V2000 4.8246 1.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1101 2.2094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3956 1.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3956 0.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 0.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 0.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 1.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 2.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1821 2.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6971 1.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1821 0.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 -0.0677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1279 1.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 2.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 2.0988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7779 2.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 3.5278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 3.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1279 2.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7779 4.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 4.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7779 5.6712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 6.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 6.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1279 5.6712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 4.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1101 0.5594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1101 -0.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4121 1.0824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5390 1.3844 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2371 2.5113 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 -0.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 3.0344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3253 2.8643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5886 2.6249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3226 0.6493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9388 1.2328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6480 0.7440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2846 2.0988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1902 2.1170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8089 1.4032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1877 3.5293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6028 2.8193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1489 3.9811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4924 4.3514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3728 3.4690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9529 2.8133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3086 4.8738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5905 4.3846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4788 6.1062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7779 7.1001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1279 7.1001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6971 5.6712 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2643 4.7749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2851 -0.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1101 -1.0906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9351 -0.2656 0.0000 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 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 14 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 4 27 1 0 0 0 0 27 28 1 0 0 0 0 29 1 1 0 0 0 0 30 1 1 0 0 0 0 31 1 1 0 0 0 0 32 5 1 0 0 0 0 33 8 1 0 0 0 0 34 9 1 0 0 0 0 35 9 1 0 0 0 0 36 10 1 0 0 0 0 37 13 1 0 0 0 0 38 13 1 0 0 0 0 39 14 1 0 0 0 0 40 15 1 0 0 0 0 41 15 1 0 0 0 0 42 16 1 0 0 0 0 43 16 1 0 0 0 0 44 18 1 0 0 0 0 45 18 1 0 0 0 0 46 19 1 0 0 0 0 47 19 1 0 0 0 0 48 20 1 0 0 0 0 49 20 1 0 0 0 0 50 22 1 0 0 0 0 51 23 1 0 0 0 0 52 24 1 0 0 0 0 53 25 1 0 0 0 0 54 26 1 0 0 0 0 55 28 1 0 0 0 0 56 28 1 0 0 0 0 57 28 1 0 0 0 0 M END > donepezil > 0.89 > 1 > 28 $$$$ MolID_181 Mrv1661301141710532D 53 55 0 0 0 0 999 V2000 -0.7060 -8.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7060 -7.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4205 -7.4262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4205 -6.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7060 -6.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0084 -6.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0084 -7.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7060 -5.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0084 -4.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0084 -4.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7229 -3.7137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4374 -4.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4374 -4.9512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7229 -5.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7229 -6.1887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1518 -3.7137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8663 -4.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5808 -3.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2953 -4.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0097 -3.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7242 -4.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4387 -3.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1531 -4.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1531 -4.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4387 -5.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7242 -4.9512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4387 -2.8887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1531 -2.4762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 -8.6637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7060 -9.4887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 -8.6637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1350 -6.1887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7229 -7.0137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4209 -8.1407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1594 -4.6744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5296 -5.3157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7060 -3.7137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1518 -5.3637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1518 -2.8887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4961 -4.8635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2366 -4.8635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9510 -2.9765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2105 -2.9765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -4.8635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6655 -4.8635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3800 -2.9765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6395 -2.9765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8676 -3.7137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8676 -5.3637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4387 -6.1887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5656 -3.1907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8676 -2.0637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7406 -1.7617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 2 7 4 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 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 13 14 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 22 27 1 0 0 0 0 27 28 1 0 0 0 0 29 1 1 0 0 0 0 30 1 1 0 0 0 0 31 1 1 0 0 0 0 32 4 1 0 0 0 0 33 6 1 0 0 0 0 34 7 1 0 0 0 0 35 8 1 0 0 0 0 36 8 1 0 0 0 0 37 10 1 0 0 0 0 38 13 1 0 0 0 0 39 16 1 0 0 0 0 40 17 1 0 0 0 0 41 17 1 0 0 0 0 42 18 1 0 0 0 0 43 18 1 0 0 0 0 44 19 1 0 0 0 0 45 19 1 0 0 0 0 46 20 1 0 0 0 0 47 20 1 0 0 0 0 48 23 1 0 0 0 0 49 24 1 0 0 0 0 50 25 1 0 0 0 0 51 28 1 0 0 0 0 52 28 1 0 0 0 0 53 28 1 0 0 0 0 M END > icotidine > -2 > 0 > 28 $$$$ MolID_38 Mrv1661301141710532D 53 56 0 0 0 0 999 V2000 0.7670 -3.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4814 -4.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 -3.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9104 -4.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6249 -3.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3393 -4.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3393 -4.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6249 -5.3434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9104 -4.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 -2.8684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4814 -2.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 -2.8684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4814 -1.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 -1.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 -0.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4814 0.0191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 -0.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9104 0.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6249 -0.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6249 -1.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9104 -1.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 -1.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0525 0.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 -0.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3764 0.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3764 0.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 1.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0525 0.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0525 -1.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0525 -3.2809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0525 -4.1059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 -4.5184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6247 -4.9184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1134 -4.6362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4814 -3.2809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6249 -2.8684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0538 -3.6934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0538 -5.3434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6249 -6.1684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5598 -5.6777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9104 -2.4559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9104 0.8441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3393 0.0191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3393 -1.6309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 -2.0434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 -1.2184 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0909 -0.3934 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0909 1.2566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 2.0816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 1.2566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 -2.0434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0525 -2.4559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 -2.0434 0.0000 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 3 4 1 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 3 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 17 22 4 0 0 0 0 13 22 4 0 0 0 0 15 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 23 28 4 0 0 0 0 14 29 1 0 0 0 0 30 1 1 0 0 0 0 31 1 1 0 0 0 0 32 1 1 0 0 0 0 33 2 1 0 0 0 0 34 2 1 0 0 0 0 35 3 1 0 0 0 0 36 5 1 0 0 0 0 37 6 1 0 0 0 0 38 7 1 0 0 0 0 39 8 1 0 0 0 0 40 9 1 0 0 0 0 41 10 1 0 0 0 0 42 18 1 0 0 0 0 43 19 1 0 0 0 0 44 20 1 0 0 0 0 45 21 1 0 0 0 0 46 24 1 0 0 0 0 47 25 1 0 0 0 0 48 26 1 0 0 0 0 49 27 1 0 0 0 0 50 28 1 0 0 0 0 51 29 1 0 0 0 0 52 29 1 0 0 0 0 53 29 1 0 0 0 0 M END > 3-methyl-2-phenyl-N-(1-phenylpropyl)-quinoline-4-carboxamide > 0.3 > 1 > 29 $$$$ MolID_92 Mrv1661301141710532D 60 63 0 0 0 0 999 V2000 7.1821 0.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4677 1.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7532 0.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0387 1.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0387 2.0319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3242 0.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6098 1.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8953 0.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8953 -0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6098 -0.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3242 -0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1808 -0.4431 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4664 -0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7519 -0.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0374 -0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0374 0.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7519 1.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4664 0.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1808 1.2069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1808 2.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8953 2.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8953 3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1808 3.6819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4664 3.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7519 3.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7519 4.5069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4664 4.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1808 4.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0374 4.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7696 0.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8966 0.3819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5946 1.5089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8379 1.9442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0974 1.9442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3829 0.0572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1234 0.0572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6098 2.0319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6098 -1.2681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0387 -0.4431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7519 -1.2681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6771 -0.4431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6771 1.2069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7519 2.0319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7275 2.7212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3572 2.0799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8953 1.6194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1808 2.8569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7189 3.3174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3486 3.9587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 2.7096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4664 4.0944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0717 3.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2985 2.9927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 5.6567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0961 5.6567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 4.5549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6342 5.1962 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4499 5.6339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6771 5.3319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3751 4.2050 0.0000 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 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 6 11 4 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 18 19 1 0 0 0 0 8 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 23 28 1 0 0 0 0 26 29 1 0 0 0 0 30 1 1 0 0 0 0 31 1 1 0 0 0 0 32 1 1 0 0 0 0 33 2 1 0 0 0 0 34 2 1 0 0 0 0 35 3 1 0 0 0 0 36 3 1 0 0 0 0 37 7 1 0 0 0 0 38 10 1 0 0 0 0 39 11 1 0 0 0 0 40 14 1 0 0 0 0 41 15 1 0 0 0 0 42 16 1 0 0 0 0 43 17 1 0 0 0 0 44 20 1 0 0 0 0 45 20 1 0 0 0 0 46 21 1 0 0 0 0 47 21 1 0 0 0 0 48 22 1 0 0 0 0 49 22 1 0 0 0 0 50 24 1 0 0 0 0 51 24 1 0 0 0 0 52 25 1 0 0 0 0 53 25 1 0 0 0 0 54 27 1 0 0 0 0 55 27 1 0 0 0 0 56 28 1 0 0 0 0 57 28 1 0 0 0 0 58 29 1 0 0 0 0 59 29 1 0 0 0 0 60 29 1 0 0 0 0 M END > butaperazine > 0.83 > 1 > 29 $$$$ MolID_106 Mrv1661301141710532D 55 57 0 0 0 0 999 V2000 1.8865 -8.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 -7.3320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 -6.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0425 -7.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3781 -6.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9656 -5.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5176 -5.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2713 -5.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1850 -6.3206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9857 -5.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7002 -5.5001 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4147 -5.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1292 -5.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8436 -5.0876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5581 -5.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3118 -5.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8638 -5.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4513 -6.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6443 -6.3206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6843 -5.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1692 -6.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9897 -6.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4746 -6.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1391 -7.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3186 -7.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8337 -7.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4833 -4.3576 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 10.2679 -4.1026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8702 -3.8055 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1328 -7.7501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5509 -8.8394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6402 -8.4212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4045 -6.1797 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2522 -5.9971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0697 -7.1495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1763 -8.0599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7754 -7.6246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4155 -5.1627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3461 -4.3576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3560 -4.3503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6155 -4.3503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7850 -4.3503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0444 -4.3503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7589 -6.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4994 -6.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8436 -4.2626 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7869 -7.2458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0312 -6.8726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3224 -5.1685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6459 -4.8673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3253 -5.5189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2951 -6.8538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6240 -8.3612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9830 -8.5336 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0132 -7.1987 0.0000 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 5 9 4 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 18 19 4 0 0 0 0 15 19 4 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 21 26 4 0 0 0 0 16 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 M CHG 2 27 1 29 -1 M END > CHEBI338035 > -0.73 > 0 > 29 > Transform (ID: Transform Nitro) $$$$ MolID_179 Mrv1661301141710532D 55 58 0 0 0 0 999 V2000 8.1573 1.0449 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 7.4898 1.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7052 1.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2203 1.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3953 1.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9828 1.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1578 1.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7453 0.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9203 0.5134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 -0.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6828 -0.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2703 0.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6828 1.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 1.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7854 -0.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 0.1009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 0.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7854 1.1808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0403 1.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4883 2.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7432 3.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5502 3.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1022 2.9216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8473 2.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6667 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0403 -0.9387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9828 2.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7052 2.6098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4898 2.3548 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4503 0.4903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0308 0.4042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6721 0.7745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1098 2.0515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4685 1.6812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7933 -0.3102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4346 0.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5558 -1.0247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1971 -0.6544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 -0.9669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9491 -0.9819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0953 0.5134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 1.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1971 1.6812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5558 2.0515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3609 1.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8162 1.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3187 2.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1912 3.9763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8051 4.3193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9092 3.0931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2952 2.7501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1516 0.2834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3341 -0.8690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1818 -1.0515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4503 3.3944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 12 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 19 24 4 0 0 0 0 16 25 1 0 0 0 0 15 26 2 0 0 0 0 5 27 2 0 0 0 0 4 28 4 0 0 0 0 28 29 4 0 0 0 0 2 29 4 0 0 0 0 30 3 1 0 0 0 0 31 6 1 0 0 0 0 32 6 1 0 0 0 0 33 7 1 0 0 0 0 34 7 1 0 0 0 0 35 8 1 0 0 0 0 36 8 1 0 0 0 0 37 10 1 0 0 0 0 38 10 1 0 0 0 0 39 11 1 0 0 0 0 40 11 1 0 0 0 0 41 13 1 0 0 0 0 42 13 1 0 0 0 0 43 14 1 0 0 0 0 44 14 1 0 0 0 0 45 17 1 0 0 0 0 46 17 1 0 0 0 0 47 20 1 0 0 0 0 48 21 1 0 0 0 0 49 22 1 0 0 0 0 50 23 1 0 0 0 0 51 24 1 0 0 0 0 52 25 1 0 0 0 0 53 25 1 0 0 0 0 54 25 1 0 0 0 0 55 28 1 0 0 0 0 M END > I-1 > -0.25 > 0 > 29 $$$$ MolID_196 Mrv1661301141710532D 56 58 0 0 0 0 999 V2000 -6.6496 -8.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3140 -7.6005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7989 -6.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4935 -7.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1580 -6.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5705 -6.0461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0184 -5.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2648 -5.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5503 -5.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8358 -5.7686 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1214 -5.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4069 -5.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6924 -5.3561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 -5.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7365 -5.3561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4510 -5.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4510 -6.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1655 -7.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8799 -6.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8799 -5.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5944 -5.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3089 -5.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0234 -5.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3089 -6.5936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5944 -7.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7365 -7.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7365 -7.8311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 -6.5936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3510 -6.5891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4032 -8.0186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9851 -9.1078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8959 -8.6897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1315 -6.4481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2839 -6.2656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4664 -7.4180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3597 -8.3283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7606 -7.8931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1205 -5.4312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1900 -4.6260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1800 -4.6188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9206 -4.6188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7511 -4.6188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4916 -4.6188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7771 -6.5058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0366 -6.5058 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6924 -4.5311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1655 -5.3561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7952 -7.7433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 -7.7433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1655 -6.1811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5944 -4.5311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4359 -6.0705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7378 -4.9436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6109 -4.6416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5944 -7.8311 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6924 -7.0061 0.0000 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 1 0 0 0 0 22 24 4 0 0 0 0 24 25 4 0 0 0 0 19 25 4 0 0 0 0 17 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 14 28 1 0 0 0 0 8 29 4 0 0 0 0 5 29 4 0 0 0 0 30 1 1 0 0 0 0 31 1 1 0 0 0 0 32 1 1 0 0 0 0 33 3 1 0 0 0 0 34 3 1 0 0 0 0 35 3 1 0 0 0 0 36 4 1 0 0 0 0 37 4 1 0 0 0 0 38 6 1 0 0 0 0 39 7 1 0 0 0 0 40 9 1 0 0 0 0 41 9 1 0 0 0 0 42 11 1 0 0 0 0 43 11 1 0 0 0 0 44 12 1 0 0 0 0 45 12 1 0 0 0 0 46 13 1 0 0 0 0 47 16 1 0 0 0 0 48 18 1 0 0 0 0 49 18 1 0 0 0 0 50 20 1 0 0 0 0 51 21 1 0 0 0 0 52 23 1 0 0 0 0 53 23 1 0 0 0 0 54 23 1 0 0 0 0 55 25 1 0 0 0 0 56 28 1 0 0 0 0 M END > lupitidine > -1.06 > 0 > 29 $$$$ MolID_147 Mrv1661301141710532D 54 58 0 0 0 0 999 V2000 -6.1815 -1.9976 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.4670 -2.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7526 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0381 -2.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0381 -3.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 -3.7871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7606 -4.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5810 -4.4545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7526 -3.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4670 -3.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -5.2552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6180 -3.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3631 -2.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5561 -2.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0041 -3.2725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 -4.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0660 -4.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1971 -3.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0578 -2.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8648 -2.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1197 -1.3602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6348 -0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1197 -0.0253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9044 -0.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6188 0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 -0.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 -1.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6188 -1.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9044 -1.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1902 -0.6928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7526 -1.1726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3236 -1.9976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1331 -5.0676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1815 -3.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8730 -4.4002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5812 -2.0353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1316 -2.5308 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9762 -2.0727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6804 -1.8438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0409 -4.8528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4906 -4.3573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1808 -5.0456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6288 -4.9283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0210 -3.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5714 -3.4011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1603 -1.5207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 -2.0162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 -2.9405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6333 -2.4450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8648 0.7593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6188 0.9572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0478 0.1322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0478 -1.5178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6188 -2.3428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 5 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 7 11 2 0 0 0 0 6 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 12 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 21 29 1 0 0 0 0 24 29 4 0 0 0 0 22 30 2 0 0 0 0 31 3 1 0 0 0 0 32 4 1 0 0 0 0 33 8 1 0 0 0 0 34 10 1 0 0 0 0 35 12 1 0 0 0 0 36 13 1 0 0 0 0 37 13 1 0 0 0 0 38 14 1 0 0 0 0 39 14 1 0 0 0 0 40 16 1 0 0 0 0 41 16 1 0 0 0 0 42 17 1 0 0 0 0 43 17 1 0 0 0 0 44 18 1 0 0 0 0 45 18 1 0 0 0 0 46 19 1 0 0 0 0 47 19 1 0 0 0 0 48 20 1 0 0 0 0 49 20 1 0 0 0 0 50 23 1 0 0 0 0 51 25 1 0 0 0 0 52 26 1 0 0 0 0 53 27 1 0 0 0 0 54 28 1 0 0 0 0 M END > domperidone > -0.93 > 0 > 30 $$$$ MolID_163 Mrv1661301141710532D 56 59 0 0 0 0 999 V2000 -0.6601 -3.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6601 -2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0544 -2.5575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7689 -2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7689 -3.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0544 -4.2075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0544 -5.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7689 -5.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7689 -6.2700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4833 -6.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1978 -6.2700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4833 -7.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1978 -7.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1978 -8.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4833 -9.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7689 -8.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7689 -7.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4833 -9.9825 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0544 -1.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7689 -1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7689 -0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0544 -0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6601 -0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6601 -1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4833 -0.0825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1978 -0.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1978 -1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4833 -1.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9123 -0.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9123 0.7425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4837 -3.8429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1134 -4.4842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1134 -2.2807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4837 -2.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5925 -2.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 -2.2807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 -4.4842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5925 -3.8429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7692 -5.0804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3990 -5.7217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5925 -5.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 -4.7557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0544 -6.6825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9123 -7.5075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9123 -9.1575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0544 -9.1575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0544 -7.5075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0544 0.7425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3745 -0.0825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3745 -1.7325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9123 -0.9075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3411 -2.1324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8298 -1.8503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 -0.3646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 0.1997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5313 1.4743 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 15 18 1 0 0 0 0 3 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 19 24 4 0 0 0 0 21 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 20 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 31 1 1 0 0 0 0 32 1 1 0 0 0 0 33 2 1 0 0 0 0 34 2 1 0 0 0 0 35 4 1 0 0 0 0 36 4 1 0 0 0 0 37 5 1 0 0 0 0 38 5 1 0 0 0 0 39 7 1 0 0 0 0 40 7 1 0 0 0 0 41 8 1 0 0 0 0 42 8 1 0 0 0 0 43 9 1 0 0 0 0 44 13 1 0 0 0 0 45 14 1 0 0 0 0 46 16 1 0 0 0 0 47 17 1 0 0 0 0 48 22 1 0 0 0 0 49 23 1 0 0 0 0 50 24 1 0 0 0 0 51 26 1 0 0 0 0 52 27 1 0 0 0 0 53 27 1 0 0 0 0 54 29 1 0 0 0 0 55 29 1 0 0 0 0 56 30 1 0 0 0 0 M END > flesinoxan > -0.45 > 0 > 30 $$$$ MolID_51 Mrv1661301141710532D 58 62 0 0 0 0 999 V2000 1.1116 -1.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3046 -1.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2475 -2.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0544 -1.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6065 -2.5739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3094 -1.1762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1163 -1.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3713 -0.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8192 0.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0123 0.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7573 -0.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0496 -0.7346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1782 -0.0485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0075 -2.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8145 -3.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0694 -3.8731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8764 -4.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1313 -4.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5793 -5.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7723 -5.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5174 -4.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8342 -6.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3493 -6.8944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8342 -7.5619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6188 -7.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6188 -6.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 -6.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0478 -6.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0478 -7.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 -7.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7622 -7.7194 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 -2.4978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9185 -1.8623 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2831 -0.8838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8848 -1.3048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3345 -1.8003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6262 0.5646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3821 1.0927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9341 1.2100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1873 0.2207 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3902 0.7634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9629 -0.3035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7610 -3.2171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 -3.7126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6383 -3.0453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2624 -3.7016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6448 -3.7445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0945 -3.2490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7755 -5.3447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9294 -4.6204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0272 -6.0555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0522 -5.2421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1222 -5.7788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2963 -4.3501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3243 -4.6577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8768 -5.4487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7622 -6.0694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 -8.5444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 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 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 2 12 1 0 0 0 0 8 13 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 22 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 25 30 4 0 0 0 0 29 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 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 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 9-hydroxyrisperidone > -0.67 > 0 > 31 $$$$ MolID_85 Mrv1661301141710532D 58 61 0 0 0 0 999 V2000 1.7577 4.2753 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.5028 3.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0548 2.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7999 2.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9929 1.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7379 1.1368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 0.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7379 -0.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0467 0.0568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7141 -0.4281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0467 0.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9929 -0.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6354 1.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4604 1.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8729 0.4693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4604 -0.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6354 -0.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6979 0.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1104 1.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9354 1.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3479 1.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1729 1.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5854 2.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4104 2.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8229 1.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6479 1.8983 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4104 1.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5854 1.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9354 2.6128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4409 2.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6958 3.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8618 3.0491 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5999 1.8916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 0.2394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3816 -0.9130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2292 -1.0955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 1.6233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8636 0.9967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0479 0.4693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0901 1.8029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2618 0.9882 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1557 1.6279 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 -1.0687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1496 -0.6985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3285 -1.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9017 -1.0260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7458 -0.3543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3871 0.0160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3232 1.9809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7239 1.9127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9833 0.3602 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6246 0.7305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1729 3.3272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8229 3.3272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8229 0.4693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1729 0.4693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3661 2.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1438 3.9322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 6 11 1 0 0 0 0 8 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 7 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 1 0 0 0 0 25 27 4 0 0 0 0 27 28 4 0 0 0 0 22 28 4 0 0 0 0 21 29 2 0 0 0 0 5 30 4 0 0 0 0 30 31 4 0 0 0 0 2 31 4 0 0 0 0 32 3 1 0 0 0 0 33 4 1 0 0 0 0 34 10 1 0 0 0 0 35 10 1 0 0 0 0 36 10 1 0 0 0 0 37 11 1 0 0 0 0 38 11 1 0 0 0 0 39 13 1 0 0 0 0 40 13 1 0 0 0 0 41 14 1 0 0 0 0 42 14 1 0 0 0 0 43 16 1 0 0 0 0 44 16 1 0 0 0 0 45 17 1 0 0 0 0 46 17 1 0 0 0 0 47 18 1 0 0 0 0 48 18 1 0 0 0 0 49 19 1 0 0 0 0 50 19 1 0 0 0 0 51 20 1 0 0 0 0 52 20 1 0 0 0 0 53 23 1 0 0 0 0 54 24 1 0 0 0 0 55 27 1 0 0 0 0 56 28 1 0 0 0 0 57 30 1 0 0 0 0 58 31 1 0 0 0 0 M END > BMSP > -0.55 > 0 > 31 $$$$ MolID_7 Mrv1661301141710532D 60 63 0 0 0 0 999 V2000 1.1989 -10.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5345 -9.6526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0496 -8.9851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3550 -9.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6905 -8.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2780 -8.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 -7.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5837 -7.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2982 -7.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0127 -7.8206 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7271 -7.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4416 -7.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1561 -7.4081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8706 -7.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5850 -7.4081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2995 -7.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0140 -7.4081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2995 -8.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0140 -9.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7284 -8.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7284 -7.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4429 -7.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1574 -7.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8718 -7.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5863 -7.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5863 -8.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8718 -9.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1574 -8.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4429 -9.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5850 -9.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8706 -8.6456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4975 -8.6411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4452 -10.0707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8634 -11.1599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9526 -10.7418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 -8.5002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5646 -8.3177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3821 -9.4700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4888 -10.3804 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0879 -9.9451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7280 -7.4833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6585 -6.6781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6685 -6.6709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9279 -6.6709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0974 -6.6709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3569 -6.6709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0714 -8.5579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8119 -8.5579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1561 -6.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5850 -6.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6437 -9.7954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3842 -9.7954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0140 -8.2331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4429 -6.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8718 -6.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3008 -7.4081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3008 -9.0581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8718 -9.8831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4429 -9.8831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5850 -9.8831 0.0000 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 23 28 4 0 0 0 0 28 29 4 0 0 0 0 20 29 4 0 0 0 0 18 30 2 0 0 0 0 30 31 1 0 0 0 0 14 31 2 0 0 0 0 8 32 4 0 0 0 0 5 32 4 0 0 0 0 33 1 1 0 0 0 0 34 1 1 0 0 0 0 35 1 1 0 0 0 0 36 3 1 0 0 0 0 37 3 1 0 0 0 0 38 3 1 0 0 0 0 39 4 1 0 0 0 0 40 4 1 0 0 0 0 41 6 1 0 0 0 0 42 7 1 0 0 0 0 43 9 1 0 0 0 0 44 9 1 0 0 0 0 45 11 1 0 0 0 0 46 11 1 0 0 0 0 47 12 1 0 0 0 0 48 12 1 0 0 0 0 49 13 1 0 0 0 0 50 15 1 0 0 0 0 51 19 1 0 0 0 0 52 19 1 0 0 0 0 53 21 1 0 0 0 0 54 22 1 0 0 0 0 55 24 1 0 0 0 0 56 25 1 0 0 0 0 57 26 1 0 0 0 0 58 27 1 0 0 0 0 59 29 1 0 0 0 0 60 30 1 0 0 0 0 M END > 24 > -1.3 > 0 > 32 $$$$ MolID_80 Mrv1661301141710532D 61 64 0 0 0 0 999 V2000 -0.6395 -1.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7257 -0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 0.0067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 0.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7263 1.0866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9813 1.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 2.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6842 3.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4912 3.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7461 4.2251 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0432 2.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7882 2.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2113 0.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7263 -0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9813 -1.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6238 1.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4488 1.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8613 0.4192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4488 -0.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6238 -0.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6863 0.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0988 1.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9238 1.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3363 1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1613 1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5738 2.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3988 2.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8113 1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3988 1.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5738 1.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6363 1.8481 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9238 2.5626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4600 -1.3850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5533 -2.1192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 -1.2125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2486 0.1598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5498 -0.5166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4199 1.5732 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8753 0.9465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3777 2.3128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1321 3.8820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8502 2.9989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5883 1.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0363 0.4192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0785 1.7527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2502 0.9380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1441 1.5777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 -1.1189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1380 -0.7487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3169 -1.0611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8901 -1.0761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7342 -0.4044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3755 -0.0342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3116 1.9307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7123 1.8625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9717 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6130 0.6803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1613 3.2770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8113 3.2770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8113 0.4192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1613 0.4192 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 1 0 0 0 0 9 11 4 0 0 0 0 11 12 4 0 0 0 0 6 12 4 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 14 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 13 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 29 30 4 0 0 0 0 25 30 4 0 0 0 0 28 31 1 0 0 0 0 24 32 2 0 0 0 0 33 1 1 0 0 0 0 34 1 1 0 0 0 0 35 1 1 0 0 0 0 36 2 1 0 0 0 0 37 2 1 0 0 0 0 38 4 1 0 0 0 0 39 4 1 0 0 0 0 40 7 1 0 0 0 0 41 8 1 0 0 0 0 42 11 1 0 0 0 0 43 12 1 0 0 0 0 44 16 1 0 0 0 0 45 16 1 0 0 0 0 46 17 1 0 0 0 0 47 17 1 0 0 0 0 48 19 1 0 0 0 0 49 19 1 0 0 0 0 50 20 1 0 0 0 0 51 20 1 0 0 0 0 52 21 1 0 0 0 0 53 21 1 0 0 0 0 54 22 1 0 0 0 0 55 22 1 0 0 0 0 56 23 1 0 0 0 0 57 23 1 0 0 0 0 58 26 1 0 0 0 0 59 27 1 0 0 0 0 60 29 1 0 0 0 0 61 30 1 0 0 0 0 M END > BESP > -0.43 > 0 > 32 $$$$ MolID_134 Mrv1661301141710532D 62 66 0 0 0 0 999 V2000 5.1018 -0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2948 -0.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2086 0.7294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9622 1.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5143 0.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3348 0.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1552 0.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4908 1.3780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3113 1.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7962 0.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4606 0.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6402 -0.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2485 1.3586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4948 1.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4086 2.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0760 2.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8297 2.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9160 1.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4210 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1747 -0.6179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7536 -0.7673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4941 1.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0652 1.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3507 0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6362 1.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6362 1.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3507 2.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0652 1.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1484 2.2218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6333 1.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1484 0.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7547 -1.0111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9113 -0.1034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4943 -0.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0126 -0.8663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4672 1.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7871 1.0776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6938 0.3656 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7251 2.1690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9625 1.9707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6167 0.8830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9456 -0.6243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0338 -0.7681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7064 1.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9039 3.1672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9898 3.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4972 3.1489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8944 1.0188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3527 -1.4884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1322 -1.5003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8644 1.8791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1238 1.8791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4094 -0.0079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1499 -0.0079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3507 -0.0956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3507 3.2044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 2.3794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3618 1.9417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3618 1.1671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7419 0.3139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0052 0.0745 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 7 12 4 0 0 0 0 6 13 1 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 6 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 3 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 28 29 4 0 0 0 0 24 29 4 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 26 32 1 0 0 0 0 33 1 1 0 0 0 0 34 1 1 0 0 0 0 35 2 1 0 0 0 0 36 2 1 0 0 0 0 37 4 1 0 0 0 0 38 4 1 0 0 0 0 39 5 1 0 0 0 0 40 8 1 0 0 0 0 41 9 1 0 0 0 0 42 10 1 0 0 0 0 43 11 1 0 0 0 0 44 12 1 0 0 0 0 45 14 1 0 0 0 0 46 15 1 0 0 0 0 47 16 1 0 0 0 0 48 17 1 0 0 0 0 49 18 1 0 0 0 0 50 21 1 0 0 0 0 51 21 1 0 0 0 0 52 22 1 0 0 0 0 53 22 1 0 0 0 0 54 23 1 0 0 0 0 55 23 1 0 0 0 0 56 25 1 0 0 0 0 57 28 1 0 0 0 0 58 29 1 0 0 0 0 59 31 1 0 0 0 0 60 31 1 0 0 0 0 61 32 1 0 0 0 0 62 32 1 0 0 0 0 M END > darifenacin > -0.62 > 0 > 32 $$$$ MolID_152 Mrv1661301141710532D 80 84 0 0 0 0 999 V2000 6.9715 1.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 1.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3712 1.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9587 1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1337 1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7212 1.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1337 0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9587 0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3712 -0.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 -0.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6087 0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4337 0.4245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5462 -0.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7212 -0.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1337 -1.0045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8962 -0.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4837 0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8962 1.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4837 1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6587 1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2462 1.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6587 0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2462 -0.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4212 -0.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0087 0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4212 1.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3924 -1.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2784 -0.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2496 -1.5517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0068 -0.3399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8337 1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3087 1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8075 1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0530 1.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2536 0.6459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7467 1.7033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6893 2.1963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7837 1.8534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2409 2.6287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6766 2.6287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5462 1.1389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8720 2.6358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3087 0.4245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0891 -1.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6534 -1.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6921 -0.9494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0034 -0.4608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7837 0.4245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1788 0.0701 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4267 -1.1063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 -1.0928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8318 -0.7025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4837 -1.0045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7659 2.6287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2016 2.6287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2778 2.5852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0712 1.1389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0712 -0.2900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9641 -1.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5284 -1.0653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7285 0.7947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7285 0.0542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1091 1.7709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3912 1.2822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1364 -1.8988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6690 -1.8918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0863 -1.5607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9972 -1.9006 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 2.6784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3981 2.5540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0958 2.2223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4826 2.6599 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1454 2.6621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0624 1.5178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6682 2.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4972 2.4121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0695 2.3283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3913 2.7038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7637 2.7240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3037 2.2966 0.0000 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 2 11 1 0 0 0 0 11 12 1 0 0 0 0 8 13 1 0 0 0 0 7 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 6 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 21 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 21 31 1 0 0 0 0 18 32 1 0 0 0 0 6 33 1 0 0 0 0 2 34 1 0 0 0 0 35 1 1 0 0 0 0 36 1 1 0 0 0 0 37 1 1 0 0 0 0 38 3 1 0 0 0 0 39 4 1 0 0 0 0 40 4 1 0 0 0 0 41 5 1 0 0 0 0 42 5 1 0 0 0 0 43 7 1 0 0 0 0 44 9 1 0 0 0 0 45 9 1 0 0 0 0 46 10 1 0 0 0 0 47 10 1 0 0 0 0 48 11 1 0 0 0 0 49 12 1 0 0 0 0 50 13 1 0 0 0 0 51 13 1 0 0 0 0 52 13 1 0 0 0 0 53 16 1 0 0 0 0 54 19 1 0 0 0 0 55 19 1 0 0 0 0 56 20 1 0 0 0 0 57 20 1 0 0 0 0 58 22 1 0 0 0 0 59 23 1 0 0 0 0 60 23 1 0 0 0 0 61 25 1 0 0 0 0 62 25 1 0 0 0 0 63 26 1 0 0 0 0 64 26 1 0 0 0 0 65 27 1 0 0 0 0 66 27 1 0 0 0 0 67 27 1 0 0 0 0 68 29 1 0 0 0 0 69 31 1 0 0 0 0 70 31 1 0 0 0 0 71 31 1 0 0 0 0 72 32 1 0 0 0 0 73 32 1 0 0 0 0 74 32 1 0 0 0 0 75 33 1 0 0 0 0 76 33 1 0 0 0 0 77 33 1 0 0 0 0 78 34 1 0 0 0 0 79 34 1 0 0 0 0 80 34 1 0 0 0 0 M END > enoxolone > -1.4 > 0 > 34 $$$$ MolID_67 Mrv1661301141710532D 70 72 0 0 0 0 999 V2000 1.5966 -7.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1841 -7.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5966 -8.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3591 -7.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0534 -7.0674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3591 -6.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0534 -5.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3591 -4.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0534 -4.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8784 -4.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 -4.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1159 -4.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5284 -4.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1159 -3.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 -3.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1841 -4.9239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5966 -4.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1841 -3.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4216 -4.2095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8341 -3.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 -2.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 -2.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8261 -2.6018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6546 -3.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8784 -5.6384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8784 -7.0674 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7034 -7.0674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8784 -6.2424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8784 -7.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1639 -8.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1639 -9.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8784 -9.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5929 -9.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5929 -8.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8784 -10.3674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3111 -7.4799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0091 -6.3529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8821 -6.6549 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0091 -7.7818 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7997 -8.7098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5966 -9.3213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3935 -8.7098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6748 -8.5440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7716 -7.0674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9425 -5.7695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4659 -6.3529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7716 -5.6384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4659 -4.9239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6359 -3.7561 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0054 -3.3859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7034 -5.6384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8304 -5.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3534 -4.2095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5284 -2.7805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8784 -2.7805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9437 -5.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2834 -4.1869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8666 -2.2110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7055 -2.9687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 -1.4244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6503 -1.5053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2843 -3.9418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4786 -3.3692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4618 -6.2218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8784 -8.7174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5506 -9.5424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3073 -9.5424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3073 -7.8924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5929 -10.7799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1639 -10.7799 0.0000 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 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 10 15 4 0 0 0 0 8 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 20 24 1 0 0 0 0 7 25 1 0 0 0 0 5 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 29 34 4 0 0 0 0 32 35 1 0 0 0 0 36 1 1 0 0 0 0 37 1 1 0 0 0 0 38 1 1 0 0 0 0 39 2 1 0 0 0 0 40 3 1 0 0 0 0 41 3 1 0 0 0 0 42 3 1 0 0 0 0 43 4 1 0 0 0 0 44 4 1 0 0 0 0 45 6 1 0 0 0 0 46 6 1 0 0 0 0 47 7 1 0 0 0 0 48 8 1 0 0 0 0 49 9 1 0 0 0 0 50 9 1 0 0 0 0 51 11 1 0 0 0 0 52 12 1 0 0 0 0 53 13 1 0 0 0 0 54 14 1 0 0 0 0 55 15 1 0 0 0 0 56 16 1 0 0 0 0 57 20 1 0 0 0 0 58 21 1 0 0 0 0 59 21 1 0 0 0 0 60 22 1 0 0 0 0 61 22 1 0 0 0 0 62 24 1 0 0 0 0 63 24 1 0 0 0 0 64 25 1 0 0 0 0 65 30 1 0 0 0 0 66 31 1 0 0 0 0 67 33 1 0 0 0 0 68 34 1 0 0 0 0 69 35 1 0 0 0 0 70 35 1 0 0 0 0 M END > amprenavir > -0.56 > 0 > 35 $$$$ MolID_100 Mrv1661301141710532D 53 56 0 0 0 0 999 V2000 3.6299 -0.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2430 -0.1867 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1568 0.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9105 0.9694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 0.3563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 -0.3582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4423 1.0463 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7278 0.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0134 1.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 0.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5844 1.0463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5844 1.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2406 1.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2406 1.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8239 0.4629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4332 2.6735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2242 2.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8226 2.3399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4168 3.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1202 4.1411 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6891 4.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8817 5.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6728 5.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2712 5.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8654 6.6832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2833 6.2146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4759 7.0168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4923 5.9803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9857 4.4135 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0428 2.0639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6107 1.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 2.2838 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0134 1.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -0.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5844 -0.6037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0134 -0.6037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0779 -0.1256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0168 -1.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1820 -1.3518 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1184 0.0778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7278 1.4588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3709 2.6682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3121 3.4896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6139 2.5734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2669 7.2511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6564 6.9176 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 5.1781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4356 1.4749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8233 0.6683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8906 1.0627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6454 2.4016 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1566 2.6838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3701 -1.3476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 2 6 4 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 22 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 21 29 1 0 0 0 0 19 29 1 0 0 0 0 13 30 1 0 0 0 0 30 31 1 0 0 0 0 12 32 1 0 0 0 0 32 33 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 37 1 1 0 0 0 0 38 1 1 0 0 0 0 39 1 1 0 0 0 0 40 8 1 0 0 0 0 41 8 1 0 0 0 0 42 12 1 0 0 0 0 43 16 1 0 0 0 0 44 18 1 0 0 0 0 45 25 1 0 0 0 0 46 25 1 0 0 0 0 47 28 1 0 0 0 0 48 31 1 0 0 0 0 49 31 1 0 0 0 0 50 31 1 0 0 0 0 51 33 1 0 0 0 0 52 33 1 0 0 0 0 53 36 1 0 0 0 0 M END > cefotetan > -1.89 > 0 > 36 $$$$ MolID_149 Mrv1661301141710532D 68 72 0 0 1 0 999 V2000 7.7368 2.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0224 2.5224 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0224 3.3474 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3079 3.7599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5934 3.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5934 2.5224 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3079 2.1099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8790 2.1099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8790 1.2849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5934 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5934 0.0474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8790 -0.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1645 0.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1645 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 1.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7355 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7355 0.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -0.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -1.1901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0211 -0.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0211 -1.1901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 0.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5921 -0.3651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1223 0.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1223 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5921 1.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0211 1.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0211 2.1099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5921 2.1099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 2.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 2.1099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4179 0.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8052 -0.7099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8551 0.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6796 0.6894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0306 -0.6523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3079 4.5849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7368 3.7599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3243 1.3954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4513 1.6974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1493 2.8243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7368 2.9349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0224 4.1724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3079 2.9349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1401 4.0366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7698 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4.1724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 2 7 1 0 0 0 0 6 8 1 1 0 0 0 9 8 1 1 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 4 0 0 0 0 9 14 1 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 17 18 4 0 0 0 0 13 18 4 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 22 27 4 0 0 0 0 27 28 1 0 0 0 0 16 28 1 0 0 0 0 28 29 2 0 0 0 0 26 30 1 0 0 0 0 30 31 1 0 0 0 0 15 32 1 0 0 0 0 11 33 1 6 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 11 37 1 1 0 0 0 4 38 1 1 0 0 0 3 39 1 6 0 0 0 40 1 1 0 0 0 0 41 1 1 0 0 0 0 42 1 1 0 0 0 0 2 43 1 1 0 0 0 3 44 1 1 0 0 0 4 45 1 1 0 0 0 46 5 1 0 0 0 0 47 5 1 0 0 0 0 6 48 1 6 0 0 0 9 49 1 6 0 0 0 50 10 1 0 0 0 0 51 10 1 0 0 0 0 52 12 1 0 0 0 0 53 12 1 0 0 0 0 54 19 1 0 0 0 0 55 23 1 0 0 0 0 56 24 1 0 0 0 0 57 25 1 0 0 0 0 58 31 1 0 0 0 0 59 31 1 0 0 0 0 60 31 1 0 0 0 0 61 32 1 0 0 0 0 62 35 1 0 0 0 0 63 35 1 0 0 0 0 64 36 1 0 0 0 0 65 37 1 0 0 0 0 66 38 1 0 0 0 0 67 38 1 0 0 0 0 68 39 1 0 0 0 0 M END > doxorubicin > -0.83 > 0 > 39 $$$$ MolID_87 Mrv1661301141710532D 83 89 0 0 1 0 999 V2000 -2.3831 -5.5159 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.1281 -4.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6131 -4.0639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1281 -3.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2997 -2.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6866 -2.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9019 -2.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7304 -3.0993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3435 -3.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3435 -4.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6290 -4.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0854 -4.4764 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0854 -3.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7999 -3.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5144 -3.6514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2288 -3.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2288 -2.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9433 -3.6514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6578 -3.2389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2709 -2.6868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9853 -3.0993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0716 -2.2789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8138 -3.9063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9933 -3.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5808 -4.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4269 -4.4583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2115 -4.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8246 -4.7554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3831 -3.3964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0975 -2.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9260 -2.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1055 -2.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7700 -2.8444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2554 -5.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8685 -5.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6970 -6.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6531 -5.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1729 -2.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4584 -2.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5084 -1.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5144 -4.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7999 -4.8889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7999 -5.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4381 -4.0639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0843 -2.3345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8581 -1.2304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2889 -1.7403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9993 -5.6261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2588 -5.6261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7999 -4.0639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7999 -2.4139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2288 -4.0639 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3558 -4.3658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1578 -1.4584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0400 -5.0104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6055 -3.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9205 -2.9264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7013 -1.8948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1256 -1.3765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0767 -1.2662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4059 -1.6535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5984 -3.6514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4398 -5.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6686 -5.8453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0839 -6.0723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0051 -7.0736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9519 -7.4089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5208 -6.5811 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4816 -6.3694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2662 -6.1144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4377 -5.3075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7389 -3.2731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1383 -1.6916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3293 -1.3441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6674 -1.9246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0897 -2.4032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2645 -1.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4740 -0.9935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6576 -5.2888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1464 -5.0067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0065 -5.4877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3649 -6.4149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3548 -6.3244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 4 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 8 9 4 0 0 0 0 4 9 4 0 0 0 0 9 10 4 0 0 0 0 2 10 4 0 0 0 0 10 11 1 0 0 0 0 12 11 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 2 0 0 0 0 15 14 1 0 0 0 0 15 16 1 1 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 0 0 0 0 21 20 1 0 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 19 24 1 0 0 0 0 24 25 2 0 0 0 0 26 23 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 33 32 1 0 0 0 0 33 29 1 0 0 0 0 21 33 1 0 0 0 0 26 34 1 6 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 19 38 1 1 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 15 41 1 0 0 0 0 41 42 1 0 0 0 0 12 42 1 0 0 0 0 42 43 1 0 0 0 0 44 3 1 0 0 0 0 45 5 1 0 0 0 0 46 6 1 0 0 0 0 47 7 1 0 0 0 0 48 11 1 0 0 0 0 49 11 1 0 0 0 0 12 50 1 1 0 0 0 51 14 1 0 0 0 0 15 52 1 6 0 0 0 53 18 1 0 0 0 0 54 22 1 0 0 0 0 26 55 1 1 0 0 0 56 30 1 0 0 0 0 57 30 1 0 0 0 0 58 31 1 0 0 0 0 59 31 1 0 0 0 0 60 32 1 0 0 0 0 61 32 1 0 0 0 0 33 62 1 1 0 0 0 63 34 1 0 0 0 0 64 34 1 0 0 0 0 65 35 1 0 0 0 0 66 36 1 0 0 0 0 67 36 1 0 0 0 0 68 36 1 0 0 0 0 69 37 1 0 0 0 0 70 37 1 0 0 0 0 71 37 1 0 0 0 0 72 38 1 0 0 0 0 73 39 1 0 0 0 0 74 39 1 0 0 0 0 75 39 1 0 0 0 0 76 40 1 0 0 0 0 77 40 1 0 0 0 0 78 40 1 0 0 0 0 79 41 1 0 0 0 0 80 41 1 0 0 0 0 81 43 1 0 0 0 0 82 43 1 0 0 0 0 83 43 1 0 0 0 0 M END > bromocriptine > -1.1 > 0 > 43 $$$$ MolID_183 Mrv1661301141710532D 92 96 0 0 1 0 999 V2000 -1.7234 -7.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 -7.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5484 -7.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8984 -7.1728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 -6.3478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4378 -5.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1523 -6.3478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4378 -5.1103 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1523 -4.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1523 -3.8728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4378 -3.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 -3.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 -4.6978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0089 -5.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2944 -4.6978 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4200 -5.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1345 -4.6978 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1345 -3.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 -3.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 -2.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5635 -2.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2779 -2.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2779 -3.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5635 -3.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 -5.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 -5.9353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5635 -4.6978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2779 -5.1103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0316 -4.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2865 -3.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0935 -3.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6455 -4.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3906 -5.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5836 -5.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1711 -6.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3642 -5.9308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7511 -6.4828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2944 -3.8728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8668 -3.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5812 -3.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5812 -4.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2957 -5.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0102 -4.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0102 -3.8728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2957 -3.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5484 -7.9978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 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0 0 0 0 0 0 0 0 0 0.4200 -4.2853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9913 -3.0603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5025 -3.3425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4594 -1.9081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5635 -1.3978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9924 -2.2228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9924 -3.8728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 -4.2853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5635 -5.5228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3211 -4.2864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3566 -3.1681 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3485 -3.0339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4525 -4.2601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9426 -5.8294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1136 -6.9253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 -6.6102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5777 -6.7276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9464 -6.6649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5017 -3.0743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4965 -2.7230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2370 -2.7230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3994 -5.5025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2957 -5.9353 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7247 -5.1103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2957 -2.6353 0.0000 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 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 6 1 6 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 17 16 1 1 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 19 24 4 0 0 0 0 17 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 28 27 1 1 0 0 0 28 29 1 0 0 0 0 29 30 4 0 0 0 0 30 31 4 0 0 0 0 31 32 4 0 0 0 0 32 33 4 0 0 0 0 33 34 4 0 0 0 0 29 34 4 0 0 0 0 34 35 1 0 0 0 0 36 35 1 0 0 0 0 28 36 1 0 0 0 0 36 37 1 1 0 0 0 15 38 1 6 0 0 0 10 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 4 0 0 0 0 41 42 4 0 0 0 0 42 43 4 0 0 0 0 43 44 4 0 0 0 0 44 45 4 0 0 0 0 40 45 4 0 0 0 0 46 1 1 0 0 0 0 47 1 1 0 0 0 0 48 1 1 0 0 0 0 49 3 1 0 0 0 0 50 3 1 0 0 0 0 51 3 1 0 0 0 0 52 4 1 0 0 0 0 53 4 1 0 0 0 0 54 4 1 0 0 0 0 55 5 1 0 0 0 0 8 56 1 1 0 0 0 57 9 1 0 0 0 0 58 9 1 0 0 0 0 59 11 1 0 0 0 0 60 11 1 0 0 0 0 61 12 1 0 0 0 0 62 12 1 0 0 0 0 63 14 1 0 0 0 0 64 14 1 0 0 0 0 15 65 1 6 0 0 0 66 16 1 0 0 0 0 67 16 1 0 0 0 0 17 68 1 6 0 0 0 69 18 1 0 0 0 0 70 18 1 0 0 0 0 71 20 1 0 0 0 0 72 21 1 0 0 0 0 73 22 1 0 0 0 0 74 23 1 0 0 0 0 75 24 1 0 0 0 0 76 27 1 0 0 0 0 28 77 1 6 0 0 0 78 30 1 0 0 0 0 79 31 1 0 0 0 0 80 32 1 0 0 0 0 81 33 1 0 0 0 0 82 35 1 0 0 0 0 83 35 1 0 0 0 0 36 84 1 6 0 0 0 85 37 1 0 0 0 0 86 38 1 0 0 0 0 87 39 1 0 0 0 0 88 39 1 0 0 0 0 89 41 1 0 0 0 0 90 42 1 0 0 0 0 91 43 1 0 0 0 0 92 45 1 0 0 0 0 M END > indinavir > -0.74 > 0 > 45 $$$$