4993 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 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 11 11 12 12 13 13 13 15 15 16 16 17 7 14 10 14 10 27 28 14 29 30 7 9 10 8 13 18 19 11 12 15 20 16 21 22 23 24 17 25 17 26 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 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 5.3314 -2.7207 -2.6995 -0.653 -4.7234 -0.6251 -1.3717 -0.7093 0.8215 -1.3513 1.5116 1.526 -0.4628 -3.3115 2.9063 2.9207 3.6108 0.2217 -1.3654 0.9788 1.0033 -1.4014 -0.0184 0.2134 3.4308 3.4565 0.2471 -1.2225 -5.228 -5.2127 0.1055 -0.9466 1.4132 2.5708 0.2531 0.2127 -0.9236 -2.2366 0.1877 1.3636 -0.0688 0.4194 -3.0276 0.2393 -0.094 0.3943 0.1376 -2.129 -2.832 -0.2439 0.6208 -3.2104 -3.999 -2.5113 -0.2938 0.5763 2.7167 3.39 -0.6038 1.1196 0.0311 0.2971 -0.1912 -0.4429 0.0612 0.0446 0.2842 0.5517 0.0412 -0.1892 -1.1435 1.2227 -0.73 0.0555 -1.1466 1.2193 0.0348 1.1173 1.2004 -2.0752 2.1549 -1.2648 -0.49 -1.4148 -2.0775 2.1475 -0.0035 -0.6186 0.2412 -0.1154 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000138100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 59.1645 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18409169904982639037 116883 192 17767961300927280303 12119455 92 17418091022847397190 12236239 1 17385443219752031560 124424 183 17917994984201598818 12500047 106 18341327864385332190 13140716 1 18264779938142829033 13538477 17 17749390420294195194 13581323 91 18333445435276132888 14115302 16 18410019861936084964 14614273 12 18116148875069941573 14993402 34 18113899368436196933 15042514 8 18335707207993973203 15207287 21 17918277549667668230 15279308 132 18343584048928045186 15309172 13 18409738348046251443 15375358 24 17917994997017902882 15669948 3 18262799687209243006 15775835 57 18409728443561704930 16945 1 18113336418698929993 18175812 5 17988359377250422204 18186145 218 18059580148128461913 200 152 15502373434871350824 20028762 73 18056486277956164335 20279233 1 17988932184280317046 20510252 161 18341613659593033056 20600515 1 18340496646057947876 20645476 183 17458345268653227899 20645477 56 18410854391230119792 20645477 70 16988572252060764598 21501502 16 18050851014078843763 23175994 123 17346324799617936736 23402539 116 18412819200822489541 23419403 2 16542359891495745829 23526113 38 17774730753511448918 23557571 272 18197505240965474896 23559900 14 18342461444125989526 2748010 2 18265342715944312231 350125 39 17760655767625153505 366044 4 18411699885322414699 4072396 5 18187912942637139689 43471831 8 18262235500152578203 465052 167 17751663154554240603 474 4 14188706672564840194 69090 78 18272366490237156582 7364860 26 17909827639620648479 77492 1 17385443228305003912 81228 2 18051958514066735227 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 331.8 7.41 2.13 1.02 3.59 1.19 -0.03 -1.31 -0.25 -1.51 0.35 0.68 0.05 0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 704.956 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 187 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.18 10 0.41 11 -0.15 12 -0.15 14 0.72 15 -0.15 16 -0.15 17 0.18 2 -0.62 20 0.15 21 0.15 25 0.15 26 0.15 27 0.4 28 0.4 29 0.4 3 -0.62 30 0.4 4 -0.9 5 -0.9 7 0.17 8 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 13 hydrophobe 1 4 donor 1 5 donor 4 2 3 5 14 cation 6 2 3 6 7 10 14 rings 6 9 11 12 15 16 17 rings 17 0 0 0 0 0 0 0 1 17