71400775 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 3 5 10 4 5 6 8 13 14 7 15 16 17 9 18 12 19 11 20 11 21 22 23 24 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 3 1 4 5 6 3 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 -1.1653 1.0645 -1.0787 -2.0934 0.3656 -1.5408 0.8767 -2.1002 2.19 2.3377 2.9414 -1.7974 -1.9161 -3.1098 -2.5753 -0.9113 -1.4868 0.2981 -2.3914 2.628 2.8806 3.9671 -1.8316 -1.5105 2.1823 0.5863 0.8941 -0.2177 0.3798 1.585 -0.2566 -1.4065 -0.71 0.1317 -0.5161 -2.6523 -0.5563 0.1996 1.9395 2.4507 0.9064 -0.4053 -1.2402 -1.2125 0.3077 -0.8609 -3.4689 -2.8792 1.3405 -1.1091 0.0521 0.4449 0.0294 -1.2469 1.149 -0.4795 1.0968 -1.1228 -0.0571 -0.0972 1.4744 0.45 -1.1693 -1.4867 -2.1054 2.0536 -1.5129 1.954 -2.0455 -0.1201 -0.8101 0.9235 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04417D4700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 29.7231 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12202030 40 17632026290135194358 12423570 1 15037005246137578865 12716758 59 18058174912302067874 12932764 1 18114752538257431556 14128692 85 18188486998816987942 14817 1 16913736234572122179 15775835 57 17968387740484810860 15852999 172 18053360133530283030 16945 1 18411135818413395009 20082192 1 18335989649190067308 20711985 344 18272376368988705555 21930827 45 17773326646638948777 23557571 272 18272932756390562096 276578 36 17482006540061259617 305870 269 17334222225543030497 5084963 1 18041005007500392280 7364860 26 17336469009219704371 81228 2 18131356284760036225 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 243.84 3.8 2.2 1.34 1.97 0.6 0.01 1.13 0.27 -2.17 -0.24 0.22 -0.49 -0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 483.8 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 146 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 20 28 37 5 39 35 7 17 18 34 14 40 8 16 41 36 32 21 3 13 12 22 26 23 24 25 19 10 9 4 11 15 31 2 30 27 6 38 33 29 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 18 1 -0.29 10 0.16 11 -0.15 12 -0.3 18 0.15 19 0.15 2 -0.62 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 3 0.43 4 0.14 5 0.17 7 -0.15 8 -0.29 9 -0.15 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 3 1 12 hydrophobe 1 2 acceptor 6 2 5 7 9 10 11 rings 12 1 0 1 0 0 0 0 1 1