67703982 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 2 2 3 3 4 4 5 5 6 6 6 7 8 9 9 9 10 11 11 11 12 13 2 6 9 7 10 8 10 7 13 12 13 11 14 15 8 12 16 17 18 19 20 21 22 23 24 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 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 -1.9535 -0.772 0.5493 0.8872 3.1313 -2.9166 0.4976 1.3016 -2.6892 -0.6893 -2.2388 2.6665 2.2261 -3.7198 -3.3753 -2.0184 -3.5093 -3.0986 -1.5562 -1.5185 -1.7234 -2.9906 3.3969 2.633 -0.3827 0.3232 2.026 -1.4375 -0.604 -0.4953 -0.1791 0.8922 0.1488 1.6507 -1.0339 0.6454 -1.5538 -1.1862 0.4752 0.2021 -0.5247 1.1479 2.2961 -0.327 -1.9792 -1.2277 1.3971 -2.542 0.5327 0.2196 -0.3496 0.4369 -0.0375 -0.596 0.1839 -0.1707 1.712 -0.1079 -1.8445 -0.2791 0.3004 -0.3133 -0.823 2.5767 1.9834 1.5268 -0.1582 -2.2679 -1.643 -2.6173 -0.5484 0.4866 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040914AE00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 19.6313 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.978 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18187930513068883444 12423570 1 12164343368045405861 12932764 1 18201723946321104736 14128692 85 18059000808701132479 16945 1 18334580182726038392 17844478 74 17313116266966618705 18534176 82 16443060608315625615 20201158 50 18040150712566622091 20653085 51 13479415989892574518 20871998 184 18053666867235930924 22112679 90 17774731964618295393 22802520 49 17096071498932968031 23419403 2 15224193638948631360 23552423 10 17969511411561784200 2748010 2 18191023409239452140 63268167 104 18339356482532475309 77492 1 18059862791631585187 81228 2 17970338213978123180 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 242.63 4.55 1.68 1.21 0.11 0.31 0.02 -1.27 -0.01 -0.49 0.22 1.29 -0.24 -0.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 512.023 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 136.2 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 8 5 1 3 7 4 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.69 10 0.04 12 0.16 13 0.47 19 0.15 2 0.45 23 0.15 24 0.15 3 -0.57 4 -0.57 5 -0.62 6 0.27 7 0.11 8 0.23 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 3 2 3 10 cation 3 2 4 7 cation 3 4 5 13 cation 5 2 3 7 8 10 rings 6 4 5 7 8 12 13 rings 13 0 0 0 0 0 0 0 1 1