373835 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 5 8 7 9 4 6 5 10 11 12 13 7 14 15 16 17 9 18 19 20 21 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 1.6953 -1.7542 0.059 1.2079 2.2754 -1.5532 -1.8721 0.6639 -0.7221 1.7128 0.6719 2.9379 2.905 -2.3246 -1.6101 -2.9077 -1.2597 1.1946 0.5872 -0.613 -1.2944 1.0469 0.9446 -1.9912 -1.4641 -0.4799 -1.7307 -0.314 1.7779 2.2105 -2.3684 -1.0662 -0.9881 -0.1827 -2.0506 -2.4245 -0.2992 -0.0487 2.6672 1.1147 3.0383 2.6071 0.7132 0.7134 0.7135 -0.5997 -0.1135 -0.1137 -0.5997 -0.5999 -0.1135 -0.9584 -1.463 0.5968 -0.9596 0.5965 -0.9599 -0.9582 -1.4631 -0.9588 -1.4631 0.5969 -0.9595 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0005B44B00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 23.4849 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 0 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 14251711 518 17977663108881160099 14251717 144 16681743370010825509 15775835 57 17979362953730854408 18185500 45 18410292471630863127 20201158 50 17833260196635353591 20651381 6 18194402418566283113 241688 4 18410573972266549506 2748010 2 18339359798147007606 2897 32 17905050244254153020 66348 1 18410853239635435467 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 196.76 2.8 2.8 0.95 0.26 0.11 0.08 -0.11 0.02 -0.26 0.02 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 325.309 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 132.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 6 13 11 2 7 4 12 3 10 5 8 9 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 9 1 -0.46 2 -0.46 3 -0.46 4 0.23 5 0.23 6 0.23 7 0.23 8 0.23 9 0.23 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 0 9 0 0 0 0 0 0 0 1 1