16402 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 7 21 22 8 23 24 4 5 9 10 6 11 12 7 13 14 8 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 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 22 23 24 4.3724 -4.3656 0.6098 -0.6327 1.9244 -1.916 3.1629 -3.1553 0.5941 0.576 -0.6141 -0.6168 1.9593 1.9325 -1.9373 -1.9157 3.1795 3.1436 -3.1545 -3.1643 4.3787 5.1879 -4.37 -4.361 0.2809 -0.2907 -0.4287 0.4647 0.3576 -0.3703 -0.5353 0.5218 -1.0747 -1.0905 1.1053 1.1252 0.9672 1.056 -0.9934 -1.0502 -1.2197 -1.14 1.13 1.2079 0.9009 -0.3227 -0.8673 -0.9413 -0.0138 -0.0009 0.0161 0.0059 0.0385 0.0151 -0.0296 -0.0313 -0.8706 0.8904 -0.884 0.8813 0.9507 -0.8085 0.9182 -0.8463 0.825 -0.9428 -0.9421 0.8224 -0.8227 -0.1103 0.8398 -0.7857 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000401200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -7.619 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18410575080373392868 14325111 11 18410573959466140842 190213 19 15864074256017036795 20719005 15 18410575088958072195 21293036 1 18410011039524652136 5460574 1 9295286144625278984 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 154.67 8.19 0.77 0.6 0.08 0 0 -0.04 -0.09 0 0 0 0 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 266.725 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 101 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 19 48 40 32 14 9 15 46 34 43 39 38 22 8 12 30 29 4 49 26 18 13 44 45 3 7 25 41 21 16 47 24 5 2 37 35 11 42 10 27 6 33 20 31 23 17 28 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 8 1 -0.99 2 -0.99 21 0.36 22 0.36 23 0.36 24 0.36 7 0.27 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 cation 1 1 donor 1 2 cation 1 2 donor 4 3 4 5 6 hydrophobe 8 0 0 0 0 0 0 0 1 1