71087459 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 9 7 7 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 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 19 8 13 18 5 6 7 20 6 21 22 23 24 8 9 10 11 25 12 26 27 13 28 14 15 18 16 29 17 30 19 31 19 32 1 1 2 3 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 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 -5.035 1.7558 4.3551 0.2432 0.7614 0.3988 1.1701 0.9435 2.303 -0.2732 3.1628 -1.5366 2.8472 -2.6326 -1.6226 -3.8146 -2.8045 3.6785 -3.9005 -0.7649 0.0998 1.81 1.2062 -0.5027 2.5343 -0.3661 -0.101 4.0464 -2.5815 -0.7836 -4.6681 -2.8726 1.3206 0.9621 3.0429 -2.3634 -3.6994 -3.477 -1.1983 -0.1157 -1.1732 -0.0872 -0.0816 0.2865 0.951 -0.5757 1.498 -0.2265 1.8474 2.1044 0.9851 -2.1546 -4.3222 -3.8794 -3.4286 -3.9479 -1.9715 -1.0471 0.645 -0.0506 -1.5226 2.1878 -0.8975 2.7913 1.1263 -0.682 -0.0851 0.2843 0.7297 -0.7093 0.2313 -0.6032 1.037 -1.5063 0.9842 -0.8079 0.116 -0.8406 -0.1218 -0.1875 0.5313 0.0051 0.4984 0.6332 1.3219 0.9285 -1.4303 -1.0824 1.735 -2.0287 -2.3078 1.6135 -1.3714 -0.0926 -0.2127 1.0638 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043CB56300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 46.151 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10493431 412 18265334082627679816 10610426 29 11747206983261052684 1100329 8 17688309414372166383 12035758 1 18336539405632313834 12390115 104 17900831753848069364 12553582 1 17401758632221168983 12633257 1 18041834009076455387 12788726 201 17835787969799958038 12892183 10 18264789687903519089 13140716 1 18334575745782527490 14223421 5 18263645061390275589 14341114 328 18343022216014215577 14787075 74 18126277790933086471 14955137 171 18192428572573986098 15309172 13 18261664939479697830 15475509 84 16524710595113810819 16945 1 18192981621899445574 1741750 31 18267578203619666424 18785283 64 18336264536046135722 201361 129 18341613655271139601 20157964 124 18265605486876805181 204376 136 18335416915079593013 20510252 161 18196091272690112682 20559304 39 18194689159341586829 20626108 58 10881402070859930721 20739085 24 18186807937419709820 21524375 3 18272079522308153454 21731228 192 18409164441462556642 21756936 100 18198620119976030788 22182937 141 17980197809907049800 2255824 54 18340205163949628286 23419403 2 12698703317742053582 23557571 272 17835811072855707212 23559900 14 18122058698618923643 23566358 27 18341333275743782959 25147074 1 17825370033413732512 2637199 183 18411426115859625692 298252 57 17275103963740004572 31174 14 18047473327190704159 458136 41 18336552637814213134 474 4 18411133623780162865 5486654 2 18194682798674467191 59755656 520 18336265760259274396 633830 44 18272089396179627956 6442390 28 18339092586783463475 7097593 13 17979072678703725505 7364860 26 18197499515241501399 81228 2 17756979374430399110 9999458 23 18339088081652582958 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 373.78 7.36 3.65 1.09 3.86 2.79 -0.08 -6.84 2.04 -2.93 0.29 0.22 0.14 -0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 810.216 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 205.3 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 3 15 17 2 12 8 10 13 9 7 16 14 11 5 4 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.19 10 0.29 11 -0.15 12 -0.14 13 0.38 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.48 19 0.19 2 -0.62 20 0.1 21 0.1 22 0.1 23 0.1 24 0.1 25 0.15 28 0.15 29 0.15 3 -0.56 30 0.15 31 0.15 32 0.15 4 -0.07 5 -0.2 6 -0.2 7 -0.03 8 0.17 9 -0.15 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 4 1 2 acceptor 1 3 acceptor 6 12 14 15 16 17 19 rings 6 2 7 8 9 11 13 rings 19 0 0 0 0 0 0 0 1 1