16704 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 4 6 5 7 8 9 6 8 10 7 9 11 12 13 14 15 16 17 18 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 1 6 8 10 3 1 5 2 7 9 11 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 3.4331 -2.9728 0.0989 2.4831 -2.2712 2.8235 -3.6743 1.21 -1.1301 2.8201 -2.0771 3.4376 2.115 -4.4557 -3.8706 1.2181 1.1375 -1.2452 -1.1331 0.1178 0.9488 -0.1997 -0.3431 0.0957 1.0985 -0.195 -0.8692 -0.6537 -0.9032 0.4251 1.5355 1.7795 -0.019 -1.0056 -0.7013 -1.9466 -1.7236 -0.5003 0.5653 0.4573 -0.3336 -0.3844 -0.4355 -0.2841 -0.0468 0.2433 0.2186 -1.2445 -1.4465 -1.0609 0.1693 -0.7745 0.6427 1.3271 0.0563 0.0102 1.3043 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000414000000006 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 16.9299 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 10857977 72 15936414442023852871 11062470 55 11239998962095550355 12162725 195 18411139138423309672 12932764 1 17240757389352061174 14325111 11 18411982451125704103 14390081 3 18413108359553721121 170605 34 18409167714322685642 177051 138 12396303659749426465 190213 19 18272932717429589477 20281407 28 8862944974202093759 21293036 1 15769773576114297939 22485316 2 8646771071080701092 3248919 1 18412822486446350239 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 167.61 6.76 0.98 0.7 1.2 0.1 0.01 1.34 -0.32 -0.25 -0.03 -0.04 0.01 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 321.924 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 104.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 6 39 9 31 40 30 24 7 47 20 5 26 29 45 8 16 46 1 41 38 4 34 18 43 12 15 36 37 32 3 33 44 21 28 35 27 42 13 19 14 17 11 2 22 25 23 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.3 10 0.1 11 0.1 12 0.1 13 0.1 14 0.1 15 0.1 2 -0.3 3 -0.56 4 -0.05 5 -0.05 6 -0.05 7 -0.05 8 0.38 9 0.38 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 1 2 acceptor 1 3 acceptor 9 2 0 2 0 0 0 0 1 1