6184 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 6 6 6 6 6 6 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 6 7 7 3 4 8 9 5 10 11 6 12 13 7 14 15 16 17 18 19 2 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 -2.9609 1.1988 -0.1966 2.291 -1.3094 3.6789 -2.7017 1.3029 1.3177 -0.2935 -0.3188 2.1811 2.1871 -1.2407 -1.2112 4.4441 3.8264 3.8337 -3.5154 -0.9015 0.4684 -0.163 -0.6014 0.8817 0.0193 0.2966 1.0873 1.1316 -0.8029 -0.8186 -1.2306 -1.255 1.5011 1.5405 -0.7632 0.653 0.6314 1.0413 0.0025 -0.0175 0.0125 0.0015 0.0222 -0.0001 -0.021 -0.9168 0.8479 0.8986 -0.8589 0.8925 -0.8724 0.9231 -0.8479 0.0126 0.8802 -0.8943 -0.0644 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000182800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -1.9823 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 11062470 55 16588023502412812060 14325111 11 18410856534123186882 29004967 10 16988565688496141257 5460574 1 9223226347506569984 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 138.19 5.88 0.9 0.6 1.61 0.01 0 0.74 0.02 -0.31 0 0.04 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 240.234 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 91.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 17 18 5 19 11 10 9 8 12 2 3 15 13 7 14 6 16 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 4 1 -0.57 19 0.06 5 0.06 7 0.45 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 3 1 1 acceptor 1 6 hydrophobe 4 2 3 4 5 hydrophobe 7 0 0 0 0 0 0 0 1 2