9818903 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 11 14 4 6 8 25 5 9 26 7 27 28 7 29 30 31 32 10 33 34 35 36 37 11 38 39 12 13 40 14 15 16 17 41 18 42 18 19 43 20 21 22 44 23 45 24 46 24 47 25 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 4 2 5 9 26 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 -1.5967 -5.8033 8.9314 -6.5978 -7.9401 -6.1172 -7.6201 -4.3712 -6.7551 -3.5887 -2.0947 -1.1577 0.0685 -0.2554 1.4144 0.6741 2.3724 2.0065 3.7636 4.7677 4.097 6.1077 5.4371 6.4424 7.8151 -6.1624 -8.3956 -8.6572 -5.8804 -5.6128 -8.1545 -7.9256 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ncbi.nlm.nih.gov 2012.11.26 35.628 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 17203330022269592287 106641 1 16343698838336791562 10670039 82 16226040081815839781 11135609 99 18130506439196301831 11135926 11 18272086085451419791 11181472 205 15357970102393716612 11638347 137 15482677849772917662 12166972 35 18130790083358616889 12236239 1 17988928877266347065 12838862 33 18262224587278709698 13177829 20 15554441907948749914 13533116 47 18131070476087834760 13540713 4 17533512384653819385 13668630 136 18408041823221997035 13685833 64 18412547621413550873 13862211 1 18409170991598783216 13885169 127 18341614781428667361 14170010 4 18411698833108311336 14251764 18 17704356584373066376 15048467 5 11386365950217161081 15183329 4 16515400759688552541 15198563 99 17676765366498119773 15419008 47 17894623773363236269 15419008 91 18042667546439227581 15461852 350 14779273038139823523 155225 1 10953456336667450095 15690457 1 17846495937206096662 15706992 2 11170200808618257486 15716309 27 17346882260771581713 1577012 14 14056711336520917949 15849732 13 18408322206860264031 17093844 174 13470691443580256323 18006028 8 18342177760919157096 1818759 1 18060146435720177238 18335252 114 12757146896565474238 195137 175 13623533450111729014 2026 5 17701550498663812262 21150785 3 16877946044129133542 21267235 1 18410016537114621648 21792961 116 17313107427544206785 22224240 67 16272206388632517774 22956985 138 16699514961460575046 23035841 295 17418094334531004199 23522609 53 16987460774385681201 23559900 14 18266457783759232785 23576562 1 16082229556596701039 2838139 119 13406795523833382559 3004659 81 17894351094668846960 3009799 131 18040713675378577840 3092352 35 13840264792991500385 335352 9 18408610271382332366 4325135 7 17775004579035302582 4340502 62 14692576511407948324 474113 269 16950832598107034130 5104073 3 12031250372047951455 5283156 175 18060703892705449033 54039377 194 18343021129910021567 5718773 13 18266459811474633730 5758199 1 8935001468807736013 59682541 35 11239994577503608279 5969126 39 18341047437249195325 59755656 215 17894345575414371235 6081469 158 17749107765066700078 9953998 17 12823295711347936767 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 498.66 25.72 1.64 1.12 4.73 0.5 0.39 -13.42 6.31 -1.25 0.05 2.45 -0.02 1.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1092.312 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 273.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 15 7 19 17 8 12 16 18 3 2 14 21 4 10 20 6 13 5 9 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.28 10 0.18 11 -0.04 12 -0.15 14 0.14 15 -0.15 16 -0.15 18 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.07 25 0.48 3 -0.56 4 0.27 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 6 0.27 8 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 cation 1 3 acceptor 5 1 11 12 13 14 rings 5 2 4 5 6 7 rings 6 13 14 15 16 17 18 rings 6 19 20 21 22 23 24 rings 25 1 1 0 0 0 0 0 1 1