22597324 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 16 7 7 7 7 7 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 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 15 15 15 14 15 7 10 20 11 12 26 10 12 10 14 12 14 8 16 17 9 18 19 21 22 23 13 24 25 27 28 29 30 31 32 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -0.5084 1.7916 -2.8763 -0.5315 0.679 -1.7204 3.0887 4.1988 5.5895 0.5944 -4.1445 -1.6497 -5.2645 -0.5175 1.2707 3.1816 3.2025 4.0668 4.1253 1.7294 5.7702 6.3525 5.7097 -4.2554 -4.2339 -2.8196 -5.1987 -5.2224 -6.2381 1.4115 1.7541 1.7433 3.2229 -1.2058 -1.1949 -1.2389 0.8328 0.8453 -0.5734 -1.618 -0.9998 -0.5073 -0.5355 -0.4956 -1.5579 1.442 3.5841 0.0901 0.0384 -2.257 -2.2753 -2.2175 -0.3838 -1.7836 -0.3699 0.0957 0.1073 -2.2069 -2.1951 -2.2072 -1.058 4.6684 3.1704 3.1812 -0.0103 0.0315 0.0031 0.0168 0.0112 -0.0034 0.0356 -0.0127 -0.0556 0.0192 -0.0086 0.0054 -0.0306 0.0002 -0.0018 -0.8328 0.9385 -0.8946 0.8624 0.0433 0.831 -0.0878 -0.9427 0.8806 -0.8921 0.0119 -0.919 0.8505 -0.0401 -0.0075 -0.8911 0.8983 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0158CECC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.2804 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.565 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10756046 70 17916298519079450703 10989021 7 18411418436046916552 11265709 11 18410859853884993345 11680986 33 18119251915757773091 12032990 46 18410855460339418235 12841375 25 18410572898535281261 13740256 8 18335706091376290211 13862211 1 18410851066562085303 14178000 29 18342737455134458807 15042514 8 18122344575404395344 167882 2 18120375612072534341 1813 80 18200890516396344687 18222031 100 18341880918502118363 187816 3 17967254186793480427 200 152 18186519882315639990 20510252 161 18269273457181236370 20645477 70 18192139620127615695 20671657 1 18196376046686775981 20671657 53 18411986879458460925 20871999 31 18188766150321867269 21029758 11 18409448089544876601 21029758 27 18410295813115406487 21041028 32 18341896303264974133 21267235 1 18410582785566366567 21296965 67 18411417302022303241 21339142 36 18336819793380411373 21426921 1 18194402195744967868 221490 88 18119253019828644803 2297311 6 18341903944238394030 23352939 185 18272377494486727256 23402539 116 18342170033993507799 23419403 2 18116692153688181748 23557571 272 18199756860411477102 23558518 356 17901960638271684498 2748010 2 18267844168916044381 3071541 12 18194404622185498057 3071541 250 18410015476215683316 3071541 37 18047475805307959573 3250762 1 17684378638538276995 4463277 17 18410576180170026179 68521 5 18337391530652264740 7364860 26 18195528314320856017 81228 2 18196108654443598985 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 287.64 9.18 3.37 0.6 2.17 4.91 0 -9.24 -0.17 0.45 -0.02 0.01 0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 550.636 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 177.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 51 20 57 64 12 24 42 63 47 38 33 25 58 48 37 26 28 29 41 36 40 46 65 62 21 45 44 2 17 13 52 14 11 59 35 61 9 31 55 7 27 32 49 34 3 39 56 8 22 60 16 54 15 6 19 43 50 53 23 30 10 5 4 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.33 10 0.72 11 0.37 12 0.72 14 0.72 15 0.23 2 -0.87 20 0.4 26 0.4 3 -0.87 4 -0.62 5 -0.62 6 -0.62 7 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 15 hydrophobe 1 2 donor 1 3 donor 1 9 hydrophobe 4 2 4 5 10 cation 4 3 4 6 12 cation 6 4 5 6 10 12 14 rings 15 0 0 0 0 0 0 0 1 9