7753 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 7 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 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 4 24 25 3 5 6 9 4 10 11 7 12 8 13 14 15 16 17 18 19 20 21 22 23 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 3 5 6 9 3 1 4 1 3 7 12 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 -1.9562 0.9048 -0.2359 -1.6713 2.2931 0.8162 -2.6874 2.5367 0.8251 -0.1344 -0.1104 -1.8153 2.4293 3.0675 1.6722 -0.0845 0.8042 -3.7126 -2.5294 -2.6081 2.3268 1.9222 3.5836 -2.9285 -1.85 -0.1073 -0.5058 0.3594 -0.1128 0.0568 -1.9612 0.7937 1.4773 -0.5014 1.388 0.4112 -1.1293 0.027 -0.5897 -2.5412 -2.451 -2.023 0.4529 0.788 1.8308 1.5668 2.203 1.7536 -0.3676 0.8365 1.3337 0.1766 -0.4082 -0.1008 -0.1989 -0.2964 -0.7974 0.2915 1.2711 -0.0405 -1.4983 -0.4808 -1.2871 0.2328 0.0656 0.0852 -1.3897 -0.6133 -1.8814 -0.4521 1.3619 -0.2487 0.1282 1.4945 1.7042 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001E4900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.1014 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 17531536484943661849 12897270 3 18413102849105522741 12932741 1 18114190674619460815 14325111 11 18410851105326826812 14390081 3 18408878529795367237 20711985 344 16611960661003469406 21028194 46 18339643450972785092 21040471 1 18338515369380779310 23211744 41 18186522124193265907 23552423 10 16414650245586959695 23552449 11 18045488734066307250 24536 1 17531259313613826711 29004967 10 18261403208288298675 3248919 1 17346881143515777310 5084963 1 17917705807878949980 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 159.66 3.98 1.52 0.91 0.59 0.5 0.19 -1.71 -0.09 -0.9 -0.12 0.5 -0.03 0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 279.978 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 105.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 22 13 23 31 15 28 35 8 24 12 29 30 16 34 20 21 18 10 32 37 14 9 27 33 4 11 6 36 5 2 26 17 7 25 19 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 4 1 -0.99 24 0.36 25 0.36 4 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 cation 1 1 donor 1 6 hydrophobe 1 8 hydrophobe 8 2 0 2 0 0 0 0 1 1