1206 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 7 6 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 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 2 8 18 3 5 12 4 13 14 6 7 15 16 17 9 19 10 20 21 22 23 11 24 11 25 26 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 3 5 12 3 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 3.1591 1.8259 0.759 -0.6567 1.776 -1.2588 -1.3283 4.182 -2.5667 -2.6362 -3.2555 1.6503 0.9227 0.8703 2.4765 1.9822 0.7962 3.2038 -0.735 -0.8537 5.1219 4.3917 3.9457 -3.0494 -3.1723 -4.2739 0.3582 0.1212 0.3869 0.2082 -1.3108 -1.036 1.2918 0.1743 -1.2009 1.1268 -0.1196 0.8129 -0.2708 1.4081 -1.4841 -2.0438 -1.5443 1.3157 -1.884 2.2656 0.5993 -0.8814 0.69 -2.171 1.9687 -0.2481 -0.4294 0.1321 -0.9458 -0.4522 0.6651 -0.552 0.0912 0.5865 -0.0962 0.5471 0.4535 0.9671 -1.811 -1.336 1.4881 -0.1232 1.0916 -0.7783 -0.9839 0.1703 0.2168 0.7817 1.5234 -0.1704 0.9755 0.8082 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000004B600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 21.6131 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 17022903471439678206 10857977 72 17988926695243462905 11031198 65 14836132052217639468 11062470 55 15863786205492875357 12251169 10 18411984662933608737 12932764 1 18333447621293290756 13024252 1 15357695280258095605 14144814 61 18410855434374188802 14325111 11 18341897355093637612 15076042 46 18197778791231470459 15219456 202 17489318438187640878 15775835 57 18341335508988977179 16945 1 18408612465371979893 18186145 218 14549019909936045272 190213 19 18408323285144786366 20201158 50 13839981110069055856 20528008 55 18271800233417172161 20645464 45 17489593359102247341 20711985 327 17530687614949128380 20871998 184 17988367073926990047 21061003 4 15647058157090657420 22445834 79 18333731290840079683 23402539 116 18059848468453846933 23552423 10 18118688953077770301 369184 2 18410572864587006045 75552 356 18412828014280042343 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 221.39 6.18 1.31 0.88 4.38 0.13 0.04 -0.23 -1.43 -0.63 -0.1 0.11 0.01 -0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 443.099 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 131.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 4 10 2 7 11 5 6 3 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 16 1 -0.9 10 -0.15 11 -0.15 18 0.36 19 0.15 2 0.27 20 0.15 24 0.15 25 0.15 26 0.15 3 0.14 4 -0.14 6 -0.15 7 -0.15 8 0.27 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 3 1 1 cation 1 1 donor 6 4 6 7 9 10 11 rings 11 1 0 1 0 0 0 0 1 1