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1 2 3 6 7 13 1 1 3 2 9 4 31 2 1 4 3 5 12 32 1 1 5 4 8 10 33 1 1 6 2 15 11 34 2 1 8 5 16 14 18 2 1 15 6 23 22 48 2 1 21 1 20 19 59 2 1 25 24 27 26 66 2 1 23 15 63 24 64 25 2 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 75 76 77 78 8.4148 -0.2767 0.4461 1.8956 2.6888 -1.6769 0.464 4.1851 -0.5234 1.9466 -1.9149 2.5613 -0.3513 4.7932 -2.813 5.0083 4.052 4.276 6.2952 6.5212 7.0161 -2.5262 -4.1168 -5.1831 -6.4932 -6.8477 -7.5883 -5.8231 -7.0747 -7.3551 0.4886 1.9085 2.7252 -1.6054 0.4026 0.044 -0.3854 -0.3989 2.0058 2.44 -2.5247 -2.4303 2.1716 2.3057 0.6337 -0.9464 -0.8005 -2.9224 4.7913 4.7041 4.5424 5.2904 3.6243 3.9988 6.6449 6.5917 6.8052 7.0273 6.8704 -1.8619 -3.4498 -2.1089 -4.1756 -5.122 8.5522 -6.401 -7.7971 -7.6816 -8.5544 -5.6413 -4.8666 -6.1878 -6.1683 -7.8735 -7.3795 -7.2343 -6.4686 -8.2128 -0.1504 0.5414 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0.0899 1.1469 1.5887 -1.2653 -0.5398 1.5538 0.747 -1.0984 0.3969 1.8602 0.2713 0.7139 -1.8546 -1.6823 -1.3903 1.5199 -0.0401 0.1534 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050941A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.5092 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.118 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18261108595966985576 10050765 1 18122907521168389849 11135926 11 18113333099285906811 11578080 2 16700030872610390410 11724838 91 18335417980832979454 11963148 33 18335977631751332163 12166972 35 17894634772663406037 12236239 1 18273214197102233037 12516196 113 18413672409087563025 12838862 33 18338781365374664856 14251764 18 18410012160748558302 14394314 77 18411421675180401153 14849402 71 18130508651289530593 14856354 85 15267058177642162621 15183329 4 15791728616340732387 15849732 13 18202282506685873140 18608769 82 18411416241191761587 18681886 176 18342450474447148027 19315958 150 18057331592275757337 19841028 212 18188489056671508074 20028762 73 18272930531745845871 21130935 74 18343585114048643467 21267235 1 18412831257439416702 22149856 69 18271539614896473755 22224240 67 18334010610302247098 23522609 53 18195278613924339937 23559900 14 18409726297001404921 23569917 315 18335426755489017706 24771293 8 18259988205622527660 335352 9 18410014347799489718 34797466 226 17060342937962244284 350125 39 18411135844199023025 397830 11 16414334823690323315 4073 2 18187372051667776275 4325135 7 18409448076754946343 4340502 62 18409448081482566734 4625314 4 18341332206064265270 5104073 3 18264493879692423272 99344 41 18411418389039711571 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 611.52 22.6 2.52 0.99 9.51 0.25 -0.39 1.69 2.2 2.57 0.24 -0.03 -0.03 -0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1265.898 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 349.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 13 16 24 14 20 9 6 2 18 22 21 4 5 23 17 12 15 7 19 11 3 8 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 15 1 -0.68 12 0.14 14 -0.28 15 0.14 17 -0.29 19 0.14 21 0.28 23 -0.29 24 -0.29 25 0.14 51 0.15 63 0.15 64 0.15 65 0.4 8 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 acceptor 1 1 donor 1 22 hydrophobe 1 30 hydrophobe 3 26 28 29 hydrophobe 4 24 25 26 27 hydrophobe 5 2 3 6 9 11 rings 6 2 3 4 5 7 10 rings 6 4 5 8 12 14 17 rings 6 8 14 16 19 20 21 rings 30 9 9 0 1 1 0 0 1 1