103932 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 10 10 10 11 11 11 8 9 5 11 6 7 10 8 9 8 12 9 13 14 15 16 17 18 19 1 1 1 1 2 1 1 2 1 1 1 2 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 0.9979 0.999 2.1453 -1.9864 0.7879 -1.2929 -1.2926 0.0942 0.0945 -3.4696 2.9227 -1.8393 -1.8387 -3.7349 -3.917 -3.9176 2.7262 2.7246 3.9793 -2.8719 2.8718 -0.0001 0.0004 0.0001 -1.2076 1.2083 -1.2079 1.2081 -0.0002 -0.0009 -2.1463 2.1471 -0.0124 0.8859 -0.8745 -0.8952 0.8915 0.0004 -0.2234 -0.2222 -0.3447 0.0951 -0.1986 0.0221 0.021 -0.1247 -0.1258 0.2518 0.8495 0.0819 0.0804 1.3135 -0.2113 -0.2325 1.4483 1.4506 0.5676 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000195FC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 36.524 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 10219947 1 18410291410705310851 12423570 1 12607143823232144347 12524768 44 18196654003732051239 13380536 305 18266754634491743069 161256 15 18125163727660959238 16945 1 18410860957992236381 193761 8 17689998933941249836 20511035 2 17898582130875265103 21501502 16 18051129499489342925 2334 1 17978512267044301487 23463225 33 18335135350277918690 23552423 10 17757269653820976324 23559900 14 17766299935043402268 241688 4 17905337225394729113 2748010 2 18122627141534816901 3250762 1 17691116038060934402 5084963 1 18059581329265476321 528862 383 18118119401322063776 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 232.39 3.68 3.03 0.73 1.61 0 0.04 0 0.8 -1.59 -0.45 -0.2 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 450.337 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 148 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 13 1 -0.11 10 0.14 11 0.28 12 0.15 13 0.15 2 -0.11 3 -0.36 4 -0.14 5 0.08 6 -0.15 7 -0.15 8 0.11 9 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 1 hydrophobe 1 2 hydrophobe 1 3 acceptor 6 4 5 6 7 8 9 rings 11 0 0 0 0 0 0 0 1 1