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2019.06.18 45.696 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18194683671254811737 10411042 1 17475231778639198839 1100329 8 17262162428287307953 11445158 3 17605566663609718389 11513181 2 18202561783062302934 11578080 2 17534334549000207669 11963148 33 18337104692185489995 12156800 1 16011038322171852930 12236239 1 18040432222130314120 12422481 6 18042671819994334168 12553582 1 16825876773100596614 12788726 201 17684660109589239642 13140716 1 18337954463594920891 13540713 5 18056189182272185089 13726171 33 17688629299252702036 138480 1 17833270818158249738 14251757 5 18049453827037207604 14466204 15 18411978070096006328 14725015 67 18052253196163041059 14790565 3 18409451405429018800 14840074 17 17675928720296760724 15664445 248 17695637255333898207 15927050 60 18412545409875483519 16120349 306 18336533989329640506 16719943 64 18337953493195711714 16752209 62 18268428117275376954 17093844 170 18411987957922377548 20197701 30 18342735221766990196 20511986 3 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15 18263365948313820915 9953998 17 18194938947205428424 9981440 41 18408045130183512563 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 528.08 10.78 4.6 1.07 2.12 5.79 0 -10.3 -0.54 0.74 -0.45 1.07 0.04 -0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1163.959 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 280.4 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 2 4 5 6 7 3 8 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.57 11 0.11 12 0.12 13 0.47 14 0.09 15 0.09 16 0.47 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.54 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 38 0.37 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 47 0.15 5 -0.54 6 0.37 7 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.2 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 cation 1 5 donor 6 11 12 13 14 15 16 rings 6 14 15 17 18 19 20 rings 6 22 23 24 25 26 27 rings 6 4 6 7 8 9 10 rings 27 0 0 0 0 0 0 0 1 4