16945 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 2 3 4 5 6 7 8 9 10 11 12 13 13 13 14 14 15 15 15 16 16 17 18 19 20 13 14 15 16 17 18 19 20 21 21 22 22 14 17 18 19 20 16 17 18 19 20 21 22 21 22 1 1 1 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 -0.0008 0.0015 0.0005 0.0007 1.7964 -1.7976 1.7973 -1.7966 3.1298 3.1305 -3.1306 -3.13 -0.0003 0.0001 -0.0003 0.0001 1.0903 -1.0911 1.0908 -1.0905 2.1123 -2.1126 -1.6425 1.6412 -1.6414 1.6428 -2.773 -2.7722 2.7723 2.7729 0.0003 -0.0012 0 0.001 -0.7875 0.7869 -0.7871 0.7876 -1.1276 -1.1271 1.1271 1.1276 -0.0005 0.0005 2.6157 2.6164 -2.6164 -2.6156 0.0001 -0.001 0.0004 0.0013 -1.455 1.4545 1.4545 -1.4553 1.0609 1.0614 -1.0613 -1.0609 -0.0002 -0.0003 0.0003 0.0003 0 0 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000423100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 53.0165 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 16008749112686031653 10948715 1 15770058328140415298 12423570 1 10775328340390645270 13024252 1 15140958414076814192 13140716 1 18266740370836554161 144361 1 18266714983543330141 14817 1 14215851436393728964 16945 1 18410855464423129094 2334 1 17978226393699319815 23419403 2 18187651284185884501 23559900 14 18271258209420104380 2748010 2 18122626329516965927 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 475.19 3.69 2.93 2.53 0 0 0 0 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 979.471 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 272.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 22 1 -0.29 10 -0.29 11 -0.29 12 -0.29 13 0.29 14 0.29 15 0.29 16 0.29 17 0.29 18 0.29 19 0.29 2 -0.29 20 0.29 21 0.58 22 0.58 3 -0.29 4 -0.29 5 -0.29 6 -0.29 7 -0.29 8 -0.29 9 -0.29 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 0.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 1 10 13 14 15 16 17 18 19 20 21 22 rings 22 0 0 0 0 0 0 0 1 1