2256 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 17 7 7 7 7 7 6 6 6 6 6 6 6 6 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 14 7 10 16 11 12 25 10 12 10 14 12 14 8 9 15 17 18 19 20 21 22 13 23 24 26 27 28 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 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 -1.4425 2.1604 -2.2867 -0.0528 0.4264 -1.8486 2.7052 4.1224 2.6783 0.8047 -1.9029 -1.3503 -3.1117 -0.902 2.1146 2.7907 4.5538 4.7777 4.1314 1.6576 3.1148 3.2474 -1.2931 -1.2967 -3.2653 -3.7347 -3.7333 -2.8002 3.8203 0.4365 -1.0529 -0.3391 2.0113 1.2493 -0.9026 -0.8435 -1.5257 0.7107 -2.4287 0.0036 -3.341 2.2018 -1.5229 1.2284 -1.847 -0.2407 -0.3935 -1.6165 -2.5299 -0.923 -2.6856 -2.6169 -0.7918 -3.1326 -3.2048 -4.3892 -0.1067 0.1057 0.0325 0.0703 0.0066 -0.0308 0.166 0.7203 -1.2236 0.0596 0.0879 0.0237 0.1242 -0.0358 0.852 0.0472 0.7977 0.0813 1.7193 -1.609 -1.206 -1.9406 -0.7864 0.982 -0.006 1.0005 -0.7672 0.1671 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000008D000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.6472 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.488 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17185030566480027093 116883 192 18413109463629439295 12500047 106 18050284770064984406 12532896 13 17908416961696085692 12553582 1 18266190597869826439 12716758 59 18052823550649889396 15042514 8 18408888399888669899 15442244 35 18195534907723266691 16945 1 18338239241316826100 19591789 44 17835248839903296171 20510252 161 18055912087181357248 20524608 308 18267022743630299330 20645476 183 17756168707832164942 20645477 70 17544747289494239303 20871998 184 18201434774889613350 20871998 22 18194400215295656579 21452121 199 18191857036452880088 21665056 4 17977387131341295151 2255824 54 17475241674464459439 23402539 116 18269538460884819253 23557571 272 18200595796436779540 23559900 14 17910956834638066294 257057 1 18265890431316171761 2748010 2 18268701882543230749 3091708 16 9277395982630016633 33824 294 17040917040957941507 43471831 8 17616815435997158025 458136 41 17114403441433796913 54173680 148 18409726248843758075 6025842 7 17258493873940781031 7364860 26 17691127458257694163 81228 2 18411981330197229753 88987 49 18265061223972089078 9709674 26 18199744752772387398 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 265.08 5.3 4.27 0.75 5.29 0.71 -0.11 -3.53 0.46 -5.74 -0.1 0.5 -0.18 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 516.945 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 157.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 38 39 40 28 41 35 44 6 33 26 21 14 37 30 36 11 18 23 20 29 2 22 7 13 31 25 19 9 42 27 4 15 17 3 32 43 34 46 47 16 45 24 8 12 10 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.18 10 0.72 11 0.37 12 0.72 14 0.8 16 0.4 2 -0.87 25 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 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 donor 1 3 donor 3 7 8 9 hydrophobe 4 2 4 5 10 cation 4 3 4 6 12 cation 6 4 5 6 10 12 14 rings 14 0 0 0 0 0 0 0 1 9