60194688 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 16 8 8 8 8 7 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 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 14 14 17 18 18 19 20 20 21 21 22 22 23 24 24 24 16 18 7 8 12 24 15 38 15 16 19 9 10 15 12 14 25 26 27 28 29 30 13 16 17 13 31 17 32 33 19 20 21 22 34 23 35 23 36 37 39 40 41 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 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 -2.9597 3.4003 2.0465 6.4878 5.9949 -2.9416 4.1574 2.0392 3.7787 3.8408 -0.7376 1.3624 -0.026 1.3276 5.6177 -2.1736 -0.0608 -4.4777 -4.2662 -5.7632 -5.3823 -6.8505 -6.6649 2.2509 4.4616 3.8479 2.7727 4.4758 4.0662 2.8141 -0.5375 1.8368 -0.5558 -5.9156 -5.2487 -7.854 -7.5226 7.4208 2.813 2.8309 1.2915 -1.6898 -0.0503 2.1375 -0.7582 -0.01 0.8866 -0.5329 -0.0703 -1.9927 0.347 -0.1362 1.0278 0.9948 -1.2012 -0.3997 -0.1707 -1.2342 -0.8924 0.4889 -1.4492 1.3409 -0.5839 0.7934 3.155 -2.458 -2.5766 -2.1157 0.0603 1.3996 0.2497 1.8581 -2.0516 -2.1307 -2.5236 2.4184 -0.9942 1.451 -0.6641 3.9692 2.7668 3.5473 0.1466 0.6805 -0.3786 -0.9972 1.0803 0.029 -0.4299 0.5473 -0.6614 -1.6357 0.2861 0.0163 -0.1144 0.9476 -0.0186 0.1513 0.8172 -0.0349 -0.0788 -0.1315 -0.2247 -0.2751 -0.3214 0.6001 -1.3822 0.2635 -1.0746 -2.4838 -1.4373 -1.9987 -0.5345 1.392 1.1778 -0.0961 -0.262 -0.3516 -0.4336 -0.7096 0.1348 1.4433 0.9517 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967F8000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 91.3384 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.894 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18120373421934242226 10366900 7 17530682109043927217 106641 1 11239706475355780838 11089746 13 18409162229981589117 11315181 36 18060140951294444313 11796584 16 16845573127794605951 12107183 9 17686611343697133953 12166972 35 17989205958233298353 12236239 1 18040715861474746539 12403259 415 17968083240700207437 12516196 113 18202281398721558072 13288520 33 18341895199837700007 13540713 4 17972893728419648194 13668630 136 16917353636328100527 13685833 64 18273216404409675875 13862211 1 18333729096528490442 14170010 4 18201434805123202536 14528608 73 18260546753814153615 15183329 4 18409172095305138397 15196674 1 18336825398892909601 15788980 27 17346876758807790221 15849732 13 17917991685413488796 1601671 61 18335137561874670726 17844677 252 18343588460365970841 18608769 82 17604441799027695659 18681886 176 18343575274462710595 20612939 158 18260834833791630845 21267235 1 18408890659526634227 21285901 2 18263650576202319174 21641784 216 16588595184134922157 21709351 56 18409721881479242325 21859007 373 18189313733057098037 221357 26 18409446977380793445 22224240 67 15410887458387812550 22393880 68 18261104201856595899 23522609 53 17897187774175652669 23559900 14 18343013432695312665 23569943 247 17982741774813607930 23576562 1 17897457296120527182 29717793 49 18272655648925904900 3004659 81 18259707796350983388 3009799 131 18412825785329230904 335352 9 18408040723256630327 3411729 13 18193829569642452416 34797466 226 17203331130714072104 350125 39 18334010580021574701 3545911 37 18409165507173524395 4073 2 18041282178862064907 4214541 1 18409728470143742241 4340502 62 16415755328462785446 5104073 3 18334856169325369881 542803 24 16877661258339130227 59755656 215 18410292488884975183 59755656 520 16515401889650229843 6328613 192 18040443225625309412 633830 44 18187919651138867359 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 469.3 16.86 2.05 0.95 8.28 1.1 0.11 -2.35 3.03 -0.62 -0.15 -1.06 -0.05 0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1012.812 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 260.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 18 5 13 21 11 19 15 12 6 4 20 7 16 10 2 14 8 17 3 9 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.08 11 0.05 12 0.08 13 -0.15 14 -0.15 15 0.66 16 0.33 17 -0.15 18 0.04 19 0.23 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 3 -0.36 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.5 4 -0.65 5 -0.57 6 -0.57 7 0.34 8 0.08 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 4 5 15 anion 3 7 9 10 hydrophobe 5 1 6 16 18 19 rings 6 18 19 20 21 22 23 rings 6 8 11 12 13 14 17 rings 24 0 0 0 0 0 0 0 1 1