218580 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 31 16 8 8 8 8 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 1 1 2 3 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 14 14 14 15 15 15 3 4 5 13 12 31 7 9 12 13 8 14 15 10 11 16 10 17 18 19 20 12 21 22 23 24 25 26 27 28 29 30 1 2 2 1 2 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 1 1 6 7 9 12 13 1 1 8 7 10 11 16 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 27 28 29 30 31 -2.4524 -0.5418 -3.5116 -2.4829 -2.6284 0.2573 1.6415 2.4016 0.3884 1.8707 1.8173 0.3741 -0.9764 1.8635 1.9793 3.4916 0.1691 -0.2555 1.974 2.4044 2.2386 1.9056 -1.0001 -1.0179 2.9258 1.3119 1.5342 1.8271 1.3608 3.0289 -3.5259 -0.1757 2.022 -0.957 1.2391 -0.6457 -0.2287 -0.707 0.3348 -0.3128 0.0521 1.6986 1.2732 -0.8828 -0.5344 -2.1756 0.296 -1.3139 0.4029 0.917 -0.7834 2.0445 2.4682 -1.9557 -0.7391 -0.6435 -1.2972 0.431 -2.4477 -2.858 -2.3858 -0.6628 0.0985 -0.5698 -0.8652 -0.2256 1.4609 0.0128 -0.5058 0.3618 1.551 1.7905 -0.0824 -0.2675 -0.5609 -2.0211 -0.1773 0.2952 1.9371 2.0746 2.4542 2.2557 -1.0286 0.6878 -0.3469 -1.646 -2.2668 -2.5829 -2.4145 0.8695 -0.7714 -0.4129 -1.8062 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000355D400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 63.2618 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.687 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18339354279372482112 10353120 184 18042141915355653949 12326174 3 18115017610505917690 12423570 1 10265378438279343424 12932764 1 18201449051434680047 13024252 1 16308876196751487470 14115302 16 16877655756190677059 14817 1 14471088471205290364 15775835 57 17489875963903354659 16945 1 18411701027735956776 17990270 104 18408881823966568469 21501502 16 18268430144399765840 21524375 3 17179130007333783677 22802520 49 18265064530558953459 232386 152 17678161703499577568 23419403 2 12994380389911875772 23559900 14 17477477609313447590 2748010 2 18267860592817860284 5084963 1 18060136557136874135 528886 8 18268992162419039564 8030462 33 17676203567959117175 81228 2 18116708526414938037 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 289.07 4.1 1.75 1.51 3.48 0.08 -0.26 -0.79 0.08 -0.55 0.41 -0.48 -0.14 0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 607.319 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 168.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 1.38 11 0.06 12 0.45 13 0.11 2 -0.57 3 -0.68 31 0.5 4 -0.65 5 -0.65 6 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 7 14 15 hydrophobe 4 1 3 4 5 anion 7 6 7 8 9 10 11 12 rings 15 2 1 1 0 0 0 0 1 2