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15 16 39 1 1 27 2 29 23 66 2 1 28 3 29 26 67 2 1 11 6 14 17 52 20 2 1 20 17 57 22 23 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 9.2629 -8.4048 -4.8853 0.8035 2.102 -0.2016 1.6637 0.1365 0.7956 3.3002 -1.5953 0.488 -0.6171 -1.6798 4.5285 3.6404 -2.6682 5.7865 6.9545 -3.9887 8.2966 -5.0638 -6.423 8.8182 8.2267 -5.0018 -7.0709 -5.6891 -7.0909 -4.4237 2.3943 0.065 2.1604 1.9085 -0.1633 -0.3511 1.429 1.1597 3.0472 -0.54 1.1385 0.6075 -0.9103 -0.5967 -1.5114 -2.6377 4.2744 4.769 2.9324 4.5941 3.6875 -2.4906 6.0951 5.5685 6.6805 7.1065 -4.162 -7.0725 -6.376 8.1925 9.8374 8.8723 9.2186 7.5572 7.8813 -6.5274 -5.7746 -7.5093 -7.7693 10.1121 -4.4098 -3.9938 -8.8014 -4.0152 1.5048 -0.1354 2.3558 -1.112 -0.5905 -0.815 0.7143 0.6221 -2.6295 -0.3952 -1.2421 -0.3445 -3.1393 -2.7129 0.1843 -1.6955 -0.4394 0.3516 0.8843 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2009.12.11 00FFBA3D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.7788 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.963 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17894632538995224257 10076449 9 15267344028810545096 10299344 5 11743842465117162520 10369192 42 18408882928195053375 10429389 143 17095792241225031885 10669705 176 18342460343939570350 10670039 82 18273215270733898521 10674148 151 11959732677343810143 11181472 205 18041002800731227324 12082328 90 16845298219817401137 12166972 35 12247676080580968362 12838862 33 18059565911314059410 13540713 4 17343770771398101266 13914758 101 18260551134965580312 14117953 113 18412271645066046572 14150023 24 18334292063942076986 15183329 4 18131070411404258330 15289351 153 18272652308501736258 15461852 350 18343020029849585719 15604295 49 18264486360260540636 15961568 22 18113615647898836453 16994733 274 18040715913900909144 1818759 1 12103850077037620828 18608769 82 18411141377283419883 19841028 212 11311517770737729684 2026 5 12678923190376016644 21150785 3 16702303455564884032 21267235 1 8718831990209624634 21424621 283 17894632552344187714 21756936 100 17676207991870625171 21781051 124 8214139703472854080 21792934 111 11314307278027105662 21792961 116 18202570578848810786 23559900 14 17703227442641609338 23569943 247 11021344549160774012 23576562 1 18268425926488894876 24771293 8 18333734589591630997 249057 3 18340488967183624816 3103668 31 17344617382182238110 335352 9 18202566211584027424 3633792 109 18272095946680214346 4169191 19 18410860932132794568 484989 97 17987513883084644963 5104073 3 12324777121781124548 54039377 194 12967126142844342909 5470011 282 13254795746617426440 57527306 92 17385437726620976117 5937810 71 18059862710407931337 6009941 240 17821734957203245730 6328613 192 18408042909753595746 9896288 288 7997431419729429423 9953998 17 12251901507971378697 999808 66 8358260332749852272 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 599.78 26.39 2.61 1.39 31.61 0.92 -0.02 -18.94 9.19 -1.27 0.42 -0.63 -0.46 0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1233.313 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 345.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 16 13 15 25 11 23 2 8 24 17 10 22 3 6 4 21 9 14 5 20 7 18 19 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.68 11 -0.28 14 0.14 17 -0.15 2 -0.68 20 -0.15 21 0.28 22 -0.14 23 0.14 26 -0.14 27 0.28 28 0.42 3 -0.68 30 -0.3 52 0.15 57 0.15 6 0.14 70 0.4 71 0.15 72 0.15 73 0.4 74 0.4 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 donor 1 16 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 3 21 24 25 hydrophobe 4 10 15 18 19 hydrophobe 5 4 5 6 7 8 rings 6 22 23 26 27 28 29 rings 6 4 6 9 11 13 14 rings 30 6 5 1 2 2 0 0 1 1