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Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18335697286972544752 10050765 1 18051976917927453032 10835480 77 18336539405552951893 11135926 11 18341039757710312743 11315181 36 18343585145052099553 11409948 8 18267302221674129984 11421498 54 16558194804424446138 11488393 25 17559124159846631950 11524674 6 17561083631469755671 11578080 2 16807838842042820199 11646440 116 18060702805641237440 11719270 70 18410572881719850670 11963148 33 18334851731902524843 12107698 1 15864069875266524916 12166972 35 18040720285418260108 12236239 1 17489869323593965913 12516196 113 18413670210032892729 12730499 353 18272651225890584398 12838862 33 18340187653098540781 13402501 40 18335142003361705771 13685833 64 18411983567653813713 13885169 127 18408885114560733873 1454969 45 18411980273503399678 14849402 71 17774440619564776552 15183329 4 15574432124268344712 15419008 47 18411693292337411585 15419008 91 18189314883802735597 15461852 350 10665236960301367841 15840311 113 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16629423358943672070 59682541 35 18340205292592575000 59755656 215 18335703818948031502 6376802 90 17970624074548784933 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 556.3 21.6 2.5 0.8 1.73 1.58 -0.01 1.53 -2.44 0.11 0.4 -0.17 0.05 2.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1264.343 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 285 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 8 5 4 2 7 3 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.62 11 -0.15 12 -0.15 14 0.41 15 -0.15 16 -0.15 17 -0.15 18 0.62 19 -0.15 2 -0.62 20 -0.15 22 -0.15 23 -0.15 24 0.37 25 -0.15 26 0.16 27 -0.15 28 0.16 29 0.15 3 -0.87 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.4 38 0.15 39 0.15 4 -0.62 43 0.15 44 0.15 45 0.15 46 0.15 8 -0.15 9 0.31 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 3 donor 1 4 acceptor 3 1 2 18 cation 3 2 3 14 cation 6 1 2 7 9 14 18 rings 6 10 13 19 20 22 23 rings 6 4 21 25 26 27 28 rings 6 5 7 8 9 12 15 rings 6 6 10 11 13 16 17 rings 28 0 0 0 0 0 0 0 1 3