18286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -1 2 -1 3 -1 7 1 8 1 9 1 1 2 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 7 8 9 7 8 9 13 14 15 16 19 20 17 21 22 18 23 24 16 17 16 18 17 18 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 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 3.5016 -1.0471 -3.5239 2.3767 1.1479 -2.455 2.4234 0.0415 -2.4648 2.4559 -0.0415 -2.4144 1.1976 0.0205 -1.2182 1.218 -0.0206 -1.1976 3.3365 2.501 -0.9065 0.808 -2.4299 -3.3091 -0.812 3.4385 -0.7086 -2.6971 3.4063 -2.626 -1.4468 2.8218 -1.3748 1.3703 -2.8123 1.4418 -0.7153 1.3946 -0.6797 0.6795 -1.395 0.715 0.88 2.3772 -3.3296 -3.3548 2.4495 0.9777 0.001 -0.0002 0.0017 0.0006 0.0006 -0.0002 0.0003 0 0.0005 -0.0005 -0.0012 -0.0003 -0.0004 -0.0001 -0.0006 -0.0002 -0.0006 -0.0003 -0.0031 0.0004 -0.0002 -0.0012 0.0027 -0.0049 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000476E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 133.4711 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 81.444 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18410575084664007842 10967382 1 17762055836410282820 12553582 1 18410859858180506319 13140716 1 18338797818845594059 13380535 76 17257929828089476347 14790565 3 17976843178371816845 16945 1 18122626325243130087 193761 8 18266459991113628197 19591789 44 17184478053502785198 20510252 161 17766835027199488136 20645477 70 17903906005407357319 2334 1 18410574015216222223 23402539 116 17981308011575900829 23559900 14 16756081969656545028 241688 4 18410855425768423824 2748010 2 18411414007745386028 352729 6 17617941331202539534 54173680 148 18193840336170070203 7364860 26 18123470750167967811 81228 2 18266740177563025738 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 305.33 4.03 4.03 0.55 0.4 1.97 0 -1.97 0 -0.4 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 664.775 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 166.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.52 10 -0.9 11 -0.9 12 -0.9 13 0.13 14 0.13 15 0.13 16 0.1 17 0.1 18 0.1 19 0.4 2 -0.52 20 0.4 21 0.4 22 0.4 23 0.4 24 0.4 3 -0.52 4 -0.52 5 -0.52 6 -0.52 7 0.91 8 0.91 9 0.91 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 16 1 1 acceptor 1 1 anion 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 12 cation 1 12 donor 1 2 acceptor 1 2 anion 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 13 14 15 16 17 18 rings 18 0 0 0 0 0 0 0 1 1