12313421 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 2 3 4 5 6 7 8 9 10 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 18 12 13 14 14 15 16 17 18 19 11 12 15 20 13 16 21 14 18 14 19 17 22 17 23 24 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 10 11 15 12 20 2 1 11 10 13 16 21 1 1 12 1 10 14 18 1 1 13 2 14 11 19 2 1 15 5 17 10 22 2 1 16 6 11 17 23 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 1.4677 1.468 1.9264 3.5405 -2.4077 -2.4074 -4.0552 0.9659 0.9664 -0.4615 -0.4614 0.9344 0.9346 1.8349 -1.7386 -1.7384 -2.6716 0.9515 0.9516 -0.5168 -0.5168 -1.5659 -1.5657 -3.0661 2.7655 -2.7652 0.0002 0.0002 2.7177 -2.7178 -0.0001 1.7105 -1.7107 0.7866 -0.7866 1.1272 -1.1271 0.0001 1.1941 -1.1942 -0.0001 0.6694 -0.6696 1.127 -1.127 1.3428 -1.3429 -0.0002 -0.5073 -0.5077 -2.6036 -0.2221 -0.6858 -0.6858 0.8133 2.5844 2.5841 -0.813 -0.813 -0.198 -0.1981 -0.8122 -0.066 -0.066 -0.2994 1.2481 1.2481 -1.8565 -1.8565 1.0032 1.0032 -1.3234 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00BBE34D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 85.3443 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.264 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18044942272623924740 10948715 1 18114468859783117548 11680611 10 18191843782310749363 12423570 1 10101115309309427236 12491281 212 17831590034246281996 12716301 132 18125986196802494865 13132413 78 18341608175288541396 13140716 1 18267028443210065721 13538477 17 18187917404902633223 14787075 74 16454317695970942683 14817 1 8574427561101501022 16945 1 18338814363075442391 20511035 2 18058140921746466005 20600515 1 17840580393092738248 20691752 17 17896878974552966813 21501502 16 18126009501041731389 22344851 341 18271537497345688446 2334 1 17978513366566479061 23419403 2 16332124016989918914 23526113 38 17704073971256552230 2748010 2 18122621644029425709 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 407.84 4.45 2.99 2.13 3.01 0 -1.03 0 0.47 0.54 0.19 -1.36 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 805.081 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 241.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.29 12 0.43 13 0.43 14 0.58 15 0.29 16 0.29 17 0.29 2 -0.29 3 -0.29 4 -0.29 5 -0.29 6 -0.29 7 -0.29 8 -0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 5 10 11 15 16 17 rings 7 10 11 12 13 14 18 19 rings 19 6 6 0 0 0 0 0 1 1