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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041C655100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 130.1145 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.848 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18410013196727252609 10290309 65 18408315601734208924 10411042 1 17762058735539984151 107951 10 18123200257997750630 1100329 8 18193558866079359099 11007060 377 18055645159443578928 11062273 19 18269838627395496485 11135926 11 18265610082497053983 12107183 9 17979923713795040945 12156800 1 15648490885667423706 12788726 201 17471847478048945538 12857493 111 17760638175297646189 12977781 61 17823441382259394595 13140716 1 18125436419260660120 13540713 5 18201718415368552421 13785724 45 17980768138576894462 138480 1 18193839237133014218 14028597 1 17845395365153630267 140371 6 17838901426173404649 14659021 117 17405133514943745488 14790565 3 18265898153699336768 14844126 61 17543629086115199656 14866123 147 17690281929526911090 14955137 171 18122909729067020718 15347591 1 18338518539990407433 15400415 2 18266461091116782344 15439362 3 18336827494352147049 15664445 248 18198635337156002222 15684970 41 17908736971484126419 15684973 49 17841694495383418646 15775530 1 17679561377396473860 15927050 60 18340772662363346910 15961568 22 17980200790920431790 17980427 23 17483952675964344833 19611394 137 18187661167334096698 20600515 1 17696196902694111191 20642791 268 17554897564113482193 21133410 221 16466928562794699586 21796203 349 17617703918306297819 22311459 1 18267024054513339377 23366157 5 18261963955234753069 23559900 14 18265891355124407347 25147074 1 18131063802446705861 3411729 13 18411140225055095947 4017518 198 18267029530585910876 5265222 85 18120106228167454812 5312544 6 18337387239921991606 6287921 2 18270382915790356922 6376802 90 17822279207554790615 6669772 16 18269281312639660174 6700243 42 17051351982147931998 9896288 288 18122354728722875242 9981440 41 18264494056076187177 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 596.65 11.35 7.42 1.04 4.66 6.01 -0.24 -12.99 1.15 -9.68 0.17 0 0.79 -1.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1294.166 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 336.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 19 3 25 28 21 12 14 27 29 22 17 15 30 9 4 26 18 7 11 23 20 13 2 10 8 6 5 24 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.11 10 0.31 11 -0.15 12 -0.14 13 0.62 14 0.37 15 -0.15 16 0.08 17 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.11 29 0.28 3 -0.36 30 0.28 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.62 6 -0.62 7 0.41 9 0.51 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 3 4 5 7 cation 3 5 6 13 cation 6 12 19 20 23 24 25 rings 6 18 21 22 26 27 28 rings 6 5 6 7 8 10 13 rings 6 8 10 11 15 16 17 rings 30 0 0 0 0 0 0 0 1 1