636373 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 16 16 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 7 24 12 25 9 13 26 13 8 9 15 9 10 11 12 13 14 16 17 18 19 20 21 22 23 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 6 13 12 14 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 2.4145 -2.1464 1.2085 -1.95 -3.5293 -0.0574 2.3941 -1.3451 1.1391 3.6613 2.3992 -1.796 -2.3922 -1.2258 -0.0427 3.694 3.7016 4.5726 2.3294 3.3202 1.5548 -2.7117 -1.0299 1.3533 -3.1938 -2.6429 -1.1194 -2.1668 -0.3129 1.5723 0.9716 0.0936 0.1764 -0.0731 -0.0418 0.006 1.5631 -1.5357 0.8666 0.2305 0.2915 0.7548 -0.9776 0.1288 2.3456 1.7394 1.7137 -1.6563 -2.1799 -0.6825 -1.3694 2.1663 -1.5126 -1.1067 1.8501 -1.0486 0.4629 -0.0387 -0.212 0.5942 0.6507 0.6372 -0.8639 0.568 0.0196 1.6422 -1.0339 1.438 1.1207 0.0401 -0.0987 -1.4318 -1.5456 1.1566 1.0124 -2.2054 -1.3622 -1.4082 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009B5D500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 27.6764 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10922523 26 18411144601896016966 11322862 65 18202290190978912975 12138202 97 18272923912852355287 12202030 40 17704080619908267294 12932764 1 17894914022683097636 14115302 16 17988372498222335844 14251711 518 17894908525051294237 15775835 57 17749116590528128332 15852999 172 17917135105446619950 16945 1 18114473257539387264 18186145 218 18056768628477572165 18522851 268 18271250516236858862 18522853 303 18260269693478274238 20201158 50 17632302229004483638 20279233 1 17489871544155270490 20645477 56 18343866614926695409 20645477 70 15769499729284575996 20871998 184 18340496659390917599 21501502 16 18337111297042486892 23235687 12 18410862087552869524 23402539 116 18341316808654261293 23557571 272 18201440341277901264 3248919 1 18131075921989807944 58051976 100 18411422821113677878 69090 78 18412261714436798535 8030462 33 17458061590321137042 81228 2 18197769097986551867 9939556 21 18408042922548774538 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 252.64 5.65 1.84 1.38 0.72 0.85 -0.1 -0.45 0.38 -1.28 0.74 0.5 0.02 0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 466.632 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 162.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 12 65 70 37 59 39 27 66 41 53 50 40 10 35 51 63 71 32 34 31 58 67 48 54 44 26 55 13 52 25 61 36 42 9 16 38 60 49 17 45 56 46 33 68 14 43 28 20 22 69 7 21 29 23 6 64 57 62 24 15 47 30 19 8 5 18 3 11 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.41 12 0.23 13 0.66 15 0.37 2 -0.41 24 0.18 25 0.18 26 0.5 3 -0.57 4 -0.65 5 -0.57 6 -0.73 7 0.29 8 0.36 9 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 4 5 13 anion 3 7 10 11 hydrophobe 13 1 1 0 0 0 0 0 1 2