704076 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 11 13 13 14 14 15 15 16 16 16 17 18 10 11 19 31 19 6 12 13 26 8 9 20 21 10 22 23 11 24 25 12 12 14 15 17 27 18 28 17 18 19 29 30 2 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.9013 3.2194 -5.7584 -5.6297 1.3233 0.4742 5.2122 4.2034 4.907 2.8038 3.5416 2.5091 -0.9012 -1.4077 -1.7745 -3.6414 -2.7745 -3.1413 -5.0665 5.2046 6.2194 4.2224 4.4523 5.6492 4.9458 0.7605 -0.7622 -1.3976 -3.1453 -3.7791 -6.7193 2.0118 -2.4941 0.8989 -1.3303 -0.583 0.4592 0.5247 1.5023 -0.9127 1.1914 -1.3375 -0.2504 0.2786 -0.9921 1.3679 -0.0815 -1.1717 1.1882 -0.2696 0.6069 0.7919 1.4647 2.52 -1.5825 -1.0256 1.3405 -1.864 2.363 -2.1687 2.0649 0.7694 -0.1188 0.2362 -0.1621 -0.5343 0.5175 0.5882 -0.0534 -0.645 -0.4587 -0.1869 0.0115 0.1268 0.3727 0.0831 0.4474 -0.0539 -0.1298 0.2345 -0.2749 1.041 -0.3926 -1.7393 -0.3263 -0.0119 -1.5473 0.9988 0.0163 0.6711 -0.3533 0.3032 -0.3114 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000ABE4C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 61.3406 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.745 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18411982468316148717 10616163 171 18342459300041270166 10968037 39 18413390955590723133 11089746 13 12396301490696152198 11471102 20 18335423478485907872 12107183 9 17691691086552172297 12236239 1 18272371970636245796 12788726 201 17703801288209895513 13167823 11 18343019982209124463 13533116 47 18342737399146825034 14528608 73 18409171034464112100 14576447 43 18412263926466288142 15183329 4 18409446956164341837 15196674 1 18411419488318983877 15242433 33 18412263947498155943 17834072 33 18411699902275183807 18186145 218 17676479566794568227 18681886 176 18273212011243506306 200 152 18202001036273213281 20369508 70 17846493759905610584 20612939 158 18260275157288812084 20645477 70 18412829058237034110 21267235 1 18412554193024892806 221357 26 18335698325837866997 22289505 5 18333725797793380980 23402539 116 18272929423601448565 23402655 69 18409732876294865340 23559900 14 18340762740640421753 2871803 45 18334860502683470574 29717793 49 18060143111346587012 300161 21 18412820296028619656 3004659 81 18409449159503572594 34797466 226 16916792928933299512 3545911 37 18408324405988936176 4214541 1 18411983524936242753 465052 167 17845939627504178287 474 4 17749958872554468236 5104073 3 18412546487626529585 5281201 14 18040433261322054404 542803 24 17385443232505019269 58051976 100 18412544353054448863 67856867 119 18339073908450741176 7495541 125 17775562074021373584 77779 3 18410013225647201073 9709674 26 18411428288723310834 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 357.57 13.01 1.85 0.7 6.06 0.22 -0.01 1.09 -2.42 -1.19 -0.03 -0.05 -0.02 -0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 765.392 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 195.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 4 2 3 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.57 10 0.51 11 0.51 12 0.45 13 0.1 14 -0.15 15 -0.15 16 0.09 17 -0.15 18 -0.15 19 0.63 2 -0.57 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.5 4 -0.57 5 -0.49 6 -0.46 8 0.06 9 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 3 4 19 anion 6 13 14 15 16 17 18 rings 6 7 8 9 10 11 12 rings 19 0 0 0 0 0 0 0 1 6