8103 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 4 5 5 5 6 6 7 7 7 6 21 3 4 8 9 5 10 11 6 12 13 7 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 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 3.6923 0.0287 -1.2601 1.2971 -2.5294 2.5505 -3.779 0.0323 0.0335 -1.2587 -1.27 1.3159 1.2995 -2.5241 -2.5558 2.5996 2.5875 -4.6754 -3.8285 -3.7964 3.6676 0.3597 -0.4733 0.3536 0.3784 -0.4992 -0.4855 0.3663 -1.113 -1.1422 1.0084 1.008 1.0081 1.0698 -1.1828 -1.1144 -1.1703 -1.0748 -0.2616 1.0442 0.9673 0.8564 0.0018 0.0029 0.0158 0.0175 0.026 -0.0293 -0.0347 -0.8884 0.8724 0.8961 -0.8647 0.9156 -0.8341 -0.8308 0.9327 0.8232 -0.9505 -0.024 0.8234 -0.9495 0.8374 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001FA700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -1.9507 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 11062470 55 18410575088973896449 12932764 1 15574703742379272995 14325111 11 18410575084731819587 14390081 3 18412260627752102313 20719005 15 18409730664560761651 5460574 1 9079116656893887978 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 138.19 6.57 0.78 0.6 0.05 0.03 0 -0.6 0.07 -0.04 0 -0.05 0.01 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 235.815 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 93.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 23 22 28 7 31 14 29 15 30 3 17 8 10 13 21 12 20 27 2 24 25 19 26 9 16 18 5 4 11 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 3 1 -0.68 21 0.4 6 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 4 1 1 acceptor 1 1 donor 1 7 hydrophobe 4 2 3 4 5 hydrophobe 7 0 0 0 0 0 0 0 1 1