70416782 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 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 7 7 7 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 13 13 14 14 15 15 16 16 16 17 17 18 19 19 19 20 20 21 21 22 22 23 24 25 25 25 10 40 11 12 7 11 16 12 15 19 22 25 41 8 13 10 14 10 11 12 17 26 18 27 20 21 28 29 30 18 31 32 33 34 35 23 36 24 37 23 24 38 39 42 43 44 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 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 32 33 34 35 36 37 38 39 40 41 42 43 44 1.263 1.0721 -0.7461 3.1317 -1.2137 -6.8206 3.8922 3.239 1.0769 1.7853 1.7554 -0.3786 5.2815 3.9911 -2.6551 3.8188 6.0115 5.3663 -0.6594 -3.2346 -3.4589 -5.4219 -4.6179 -4.8423 -7.6357 5.8314 3.5203 3.1242 4.2818 4.5724 7.0827 5.9294 -0.5047 -1.3504 0.2908 -2.6712 -3.0353 -5.0593 -5.4415 0.3048 -7.1907 -7.2524 -8.6515 -7.7111 2.1383 -2.5755 -0.419 -1.5255 -0.0586 -0.0006 -0.3177 0.8878 -0.2511 0.8916 -1.5502 -0.2531 -0.3049 2.0769 -0.0433 -2.7766 0.8818 2.0733 0.13 -0.7927 0.7204 -0.0142 -0.7781 0.7348 1.1264 -1.2117 3.0301 -3.6212 -2.6991 -2.9833 0.8717 3.0002 1.2007 -0.2684 -0.3904 -1.464 1.3254 -1.3791 1.3356 2.053 -0.6611 2.047 0.9707 1.2612 0.7052 -0.0042 1.7844 -0.1797 -0.4952 0.2252 -0.1121 0.1883 0.3684 0.4285 0.0461 0.6196 -0.3396 0.2537 -0.3098 -0.4961 -0.2708 0.0257 -1.8463 0.7142 -1.1562 0.0456 0.8918 -0.9784 -0.1081 -0.5751 0.4836 -0.518 -1.4848 0.2702 -0.4494 0.0805 -2.0099 -2.5958 -1.9784 1.3525 -1.9528 1.6829 -1.6565 0.8423 0.9013 0.3445 0.2694 -1.1917 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0432798E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 106.4884 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.619 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18261114102072666284 10411042 1 17979919311954897222 10670039 82 15267073518953854585 10673678 19 18042701674702782716 10693767 8 17917437463404014310 11646440 116 17458352931428973229 11796584 16 14045740452269554396 12107183 9 17624426276753485427 12236239 1 17418380189952292330 12730499 353 18335141994634601538 12788726 201 17060065804669768051 12838862 33 18270669966394045392 12916748 109 16877941620286490549 13402501 40 18187363250652051773 13533116 47 18201719513899147883 14341114 176 18409452475376619669 14933364 13 18409731755609347765 15183329 4 18201440255653011505 17844677 252 18339929203789839133 18222031 100 14692569922764326035 18335252 98 18410015477323550315 20612939 158 18343023267874982098 20645477 70 18341332202165307094 21033648 29 18262793107451572056 21033650 10 16154557433058201348 21267235 1 18271248214757081486 21641784 216 18337408062462299404 22122407 14 17988093265799420473 221357 26 18411979135448186613 22224240 67 17895190043383632427 23402539 116 17167858703173121374 23557571 272 17385723569331162716 23559900 14 18335698373614997265 25147074 1 17631463275561792642 255183 451 17771637754726493430 29717793 49 17346606257214187964 335352 9 18412549817323565670 34797466 226 18341616997109150127 3545911 37 18335138704663116533 4072396 5 18337941351892729066 4073 2 18186806919581032579 4098825 35 18340768135963429105 42630746 31 18342177765493666686 4340502 62 18334857229649710086 5104073 3 17749948843848050065 59755656 215 18409171004663065558 6025842 7 18343303643788841342 70251023 43 18126290731918072970 8272917 22 18272090478500947166 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 481.94 16.18 2.08 1.07 17.77 0.64 -0.13 -5.34 -0.8 -3.29 0 0.66 -0.01 1.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1046.662 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 263.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 7 9 6 13 10 12 4 8 5 11 2 3 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.53 10 0.05 11 0.62 12 0.62 13 -0.15 14 -0.15 15 0.12 16 0.3 17 -0.15 18 -0.15 19 0.3 2 -0.57 20 -0.15 21 -0.15 22 0.1 23 -0.15 24 -0.15 25 0.37 26 0.15 27 0.15 3 -0.57 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.45 41 0.4 5 -0.48 6 -0.87 7 0.12 8 0.03 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 donor 1 2 acceptor 1 3 acceptor 1 6 cation 1 6 donor 6 15 20 21 22 23 24 rings 6 4 7 8 9 10 11 rings 6 7 8 13 14 17 18 rings 25 0 0 0 0 0 0 0 1 4