12297 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 6 6 6 6 6 6 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 4 21 3 4 8 9 5 10 11 6 12 7 13 14 15 16 17 18 19 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 1 2 6 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 2.7024 0.3186 -0.9228 1.6274 -2.1993 1.9135 -3.4399 0.3683 0.2299 -0.8685 -0.9651 1.6137 -2.2662 -2.1702 1.1871 2.9117 1.9085 -3.4208 -3.5155 -4.3402 2.5358 0.8523 0.6021 -0.2067 -0.0173 0.475 -1.3971 -0.3083 0.7244 1.6193 -1.2106 -0.3254 -0.0854 1.4872 0.5733 -2.1409 -1.7347 -1.3705 -1.3168 -0.3955 0.1967 1.7133 -0.0145 -0.1588 0.2186 0.3425 -0.276 -0.2349 0.1231 -1.2487 0.2448 -0.2169 1.308 1.4363 0.1396 -1.3674 0.1031 0.0654 -1.33 -0.3023 1.2116 -0.2406 0.4056 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000300900000006 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.1679 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 12932764 1 17275095133340107961 14325111 11 18410292497727643027 14390081 3 18410571799129479889 15310529 11 18272084985490788125 20651381 32 18340477868713565589 23552333 60 18202283567843585986 23552423 10 18262522463928330515 29004967 10 18408604755557614864 3248919 1 18410566267432862913 5460574 1 10231758894253310977 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 138.19 4.93 1.08 0.65 2.57 0.23 0 0.31 0.03 -0.66 -0.08 0.03 0.02 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 238.759 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 93 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 6 26 11 20 13 28 23 18 10 1 30 27 16 22 29 8 12 25 14 4 3 24 19 7 9 21 15 2 17 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 3 1 -0.68 21 0.4 4 0.28 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 3 1 1 acceptor 1 1 donor 1 7 hydrophobe 7 1 0 1 0 0 0 0 1 1