51382056 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 32 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 9 32 9 4 6 8 9 5 13 14 7 15 16 10 17 18 11 12 19 20 21 22 23 24 25 26 27 28 29 30 31 1 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 1 3 4 8 6 9 2 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 32 -1.5806 -2.0592 -1.2244 0.2518 1.263 -1.4343 2.7214 -2.1403 -1.6649 -1.0546 3.2737 3.6485 0.5354 0.3257 0.957 1.2409 -2.4912 -0.8779 2.727 -1.8571 -2.0912 -3.1878 -1.6337 0.0098 -1.2578 3.2123 2.7282 4.3245 3.7057 4.6621 3.2873 -1.8662 -2.0665 -1.418 0.2808 0.2641 -0.2596 1.2401 -0.3469 0.7274 -1.1317 2.6993 1.0109 -0.9999 1.27 -0.3721 -1.26 0.3806 1.2128 0.8718 -0.9952 1.7107 0.0257 0.7727 3.1516 2.8101 3.2764 1.7399 1.4108 0.9262 -0.4014 -1.1079 -1.9979 -2.9512 0.8205 -1.2855 0.273 0.7623 -0.2711 -0.9377 0.2238 1.4322 -0.1604 -0.7129 0.6573 -0.8016 1.0888 1.6546 -0.6 -1.1608 -1.2374 -1.8087 1.1104 1.8204 2.2729 1.1127 0.0964 -0.4887 -1.6214 -0.1577 1.5171 0.9554 -1.717 -0.4013 -1.0711 0.5079 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 0310072800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 21.2307 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.591 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17470720010078132469 12423570 1 12690482613251521997 12716758 59 18337102346446511192 12932764 1 18335986372483331330 13024252 1 16950289485736834769 16945 1 18187364315930190936 19837323 101 18043242449175226761 20645477 56 18336545998063915796 20711985 344 18337373994506328673 21524375 3 17393310019132629005 23557571 272 18410287047493759408 3248919 1 17560510725596934066 369184 2 18410854343563278560 8030462 33 17603862274256966466 81228 2 18335414673254636849 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 235.22 4.97 2.11 1.21 5.71 0.53 0.05 -0.49 -0.12 -1.39 -0.45 -0.5 0.05 0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 438.178 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 148.5 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2012.02.08 1 27 6 26 25 18 17 22 4 24 23 8 15 2 16 3 7 21 19 5 10 13 11 20 12 9 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.65 2 -0.57 3 0.06 32 0.5 9 0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 1 8 hydrophobe 3 1 2 9 anion 3 7 11 12 hydrophobe 5 3 4 5 6 7 hydrophobe 12 1 1 0 0 0 0 0 1 1