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2012.11.26 84.4211 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.704 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 8502364512872137750 10378564 45 18343299266821118296 10670039 82 17822005372533459669 10721379 63 17169265945614796610 11135609 201 16226050041080230733 11595378 159 15502639465646643621 11720765 8 18272927190334343496 11796584 16 15769484405004794175 1200032 147 15285658598796156190 12390115 104 18260547814982520131 12596602 18 13984660326673318029 12892183 10 11170181043469158355 13627167 48 18408323259655473493 13944108 23 17830443982859652757 14211702 104 11887660823919403613 14251751 18 14117509940101453113 14341114 328 14490191618001608323 14347329 18 17603865598298110769 14537116 161 18341323397783141485 146900 427 13840270286043291733 14840074 17 16660363662934603117 14848160 23 11455886954077098635 14848178 5 11743835898343983219 14931854 50 18338814333854956646 15183329 4 18059577958217386795 15188451 53 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172 17750522955841848893 54076057 255 17603872186762463341 59682541 52 18059855026035549127 613672 6 11023821817059858849 633830 44 18339342155065265075 7808743 9 17531245101551382243 960060 61 17561080336517201706 9658208 31 17968097563973099803 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 522.21 17.31 2.81 1.75 15.01 0.91 0.2 5.25 10.38 -0.84 -0.81 -1.29 0.2 2.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1136.818 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 283.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 20 17 51 32 30 35 19 15 34 48 36 42 18 49 1 21 14 41 33 26 22 39 37 29 31 47 46 10 27 40 28 9 6 3 4 24 44 7 25 23 8 12 5 11 45 38 50 43 16 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.23 10 0.27 11 0.41 12 0.41 13 -0.17 14 -0.14 15 0.03 16 -0.14 17 0.08 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 0.71 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 -0.15 3 -0.57 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.45 49 0.45 5 -0.81 6 -0.81 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 donor 1 3 acceptor 1 4 donor 1 5 cation 1 6 cation 6 1 13 15 16 17 21 rings 6 14 18 19 24 25 27 rings 6 15 17 20 22 23 26 rings 6 5 6 7 8 9 10 rings 27 0 0 0 0 0 0 0 1 10