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ncbi.nlm.nih.gov 2012.11.26 20.417 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17755017832570080236 10411042 1 18339361851611165858 12107183 9 18198917924713482401 12166972 35 17895198740803605638 12363563 72 18340489954699042190 12403259 226 18261105262444304311 12516196 113 18411133602643345794 12553582 1 18266471909848471434 12616971 3 17988925600628475159 12623949 98 18194136320200967295 12707595 3 18409731742117855834 12730499 353 18193001641011063377 12788726 201 17687171002866933640 13009979 54 17917441877669804833 13140716 1 18269273448496856576 133893 2 18267890408739720920 13533116 47 18339927134121835971 13540713 4 18115290264158372997 13673619 4 18114188514720474231 13782708 43 18261114119390419507 13955234 65 18269274745233874361 14341114 328 14333108776840173822 14347329 18 16227434176591922845 14739800 52 16987995141036075665 14955137 171 18341049631555321462 15324884 4 17055252006147492790 15927050 60 18052259793327597238 17349148 13 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215 18263926712123632876 6086070 43 18337378341704451933 613672 6 18197201577866356198 6371380 46 18188206486904682993 6669772 16 18124603235193969532 6679774 75 17972298880498760432 6695519 79 17334510787795801883 7495541 125 18334296465681798015 77188 2 18411699846968603808 7970288 3 18340207367078746062 81228 2 17838616656825403072 8863177 126 18115600369350500051 9841814 1 18411421721786400138 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 538.57 11.71 4.31 1.46 11.42 5.99 0.52 -11.72 0.17 -5.65 -1.12 -0.2 -0.21 1.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1206.391 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 291.1 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 2 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.34 11 0.33 12 -0.15 13 -0.14 14 0.36 15 -0.15 16 0.14 17 0.14 18 0.51 19 -0.15 2 -0.34 20 1.16 21 -0.15 22 -0.15 23 0.21 24 -0.15 25 -0.15 26 0.49 27 -0.15 28 -0.15 29 0.15 3 -0.34 30 0.15 37 0.15 38 0.15 39 0.15 4 -0.28 40 0.15 41 0.15 42 0.15 46 0.15 47 0.15 5 -0.18 6 -0.21 7 0.05 8 -0.14 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 5 4 5 9 11 16 rings 6 11 16 19 22 24 25 rings 6 6 14 21 23 27 28 rings 6 7 8 10 12 13 15 rings 28 0 0 0 0 0 0 0 1 1