3532 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 18 9 4 6 16 5 10 11 8 12 13 7 14 15 8 9 17 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 2.2442 2.4583 -1.8295 -2.4606 -1.8076 -0.4078 0.3236 -0.3078 1.7871 -3.524 -2.4066 -2.145 -2.1295 -0.3266 0.0596 -2.3047 0.2358 3.2244 1.1125 -0.9687 1.1106 0.0802 -1.2917 1.259 -0.0427 -1.2202 -0.0389 0.0135 0.3687 -1.7261 -1.9668 1.8265 1.86 2.0018 -2.1566 1.1497 0.5224 -0.4318 -0.4961 0.3332 0.1231 -0.15 -0.003 0.1046 -0.0024 0.0781 1.391 -0.8257 0.9241 0.7856 -0.9385 -0.3573 0.1876 0.5359 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000DCC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 8.7658 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.497 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18262232351877772513 14325111 11 18411138021942718361 16714656 1 18335144171992869631 16945 1 18339359647902318923 19973954 147 18412265047052066176 20645464 45 18271800237759463034 21040471 1 18262514767367957181 23552423 10 18187087273370513078 2748010 2 18410011056725646479 29004967 10 18337676445913499898 369184 2 18342173379814891411 5084963 1 18114753637283567748 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 168.5 3.43 1.47 0.67 0.68 0.01 0.01 -0.07 0.13 -0.22 -0.05 0 0.03 0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 338.218 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 98.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.65 16 0.36 17 0.15 18 0.5 2 -0.57 3 -0.9 4 0.27 5 0.14 6 0.41 7 -0.12 8 -0.29 9 0.71 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 1 2 9 anion 6 3 4 5 6 7 8 rings 9 0 0 0 0 0 0 0 1 1