70702454 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 -1 3 1 1 1 2 3 3 4 4 4 5 6 6 6 7 9 9 9 10 10 10 11 11 11 12 12 12 8 12 3 5 8 5 7 9 10 7 8 11 13 14 15 16 17 18 19 20 21 22 23 24 25 1 1 1 2 1 1 2 1 1 1 2 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 25 2.2977 0.2732 -0.0166 -1.6439 -1.3258 0.6932 -0.628 0.985 -3.0574 -2.3798 1.7738 3.0286 -0.8645 -3.4871 -3.6642 -3.1318 -2.9195 -1.9967 -3.0934 2.5219 2.2651 1.374 2.5868 3.0636 4.0522 0.4951 2.301 1.0608 -0.7063 0.6448 -1.2463 -1.6539 0.111 -1.1574 1.699 -2.2739 0.7261 -2.713 -0.7598 -0.8334 -2.2493 1.6381 2.7198 1.5647 -2.0183 -2.37 -3.2562 1.5526 -0.1722 0.9998 -0.3557 -0.2316 -0.15 0.0868 -0.0023 -0.1222 0.0262 -0.209 0.2463 0.0575 -0.1859 0.84 0.0969 1.1715 -0.6054 0.2989 1.0085 -0.0224 -0.7624 -0.9436 0.7871 -0.4613 1.4056 1.4635 0.5695 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436D57600000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 40.4283 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 12382932 28 18410569548492666592 12423570 1 17701832195796302527 12524768 44 18195811764940078119 13140716 1 17906174301741605155 13380535 21 18267598926214370797 13380535 76 18337944598054548023 161256 15 18341622468808093550 16945 1 18338523061403670135 193761 8 18266460897362244719 20511035 2 18267589004871760751 21040471 1 18410016502733628236 21501502 16 18339080371875173179 22344851 341 18263640671490925626 2334 1 18410295778845566199 23402655 69 18340188715047558149 23463225 33 18334571356726383834 23552423 10 18188501172135413198 241688 4 18264778648866663011 2748010 2 18338521828753357087 5084963 1 18058742440521841122 53812653 166 18343580741766304145 66348 1 18122348982067169263 7364860 26 18128534869172251766 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 230.23 3.94 2.37 0.68 0.08 0.03 -0.06 -0.15 -0.68 0.03 0.11 0.17 -0.03 0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 472.103 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 134.2 Conformer RMSD 7 2012.11.26 0.4 Diverse Conformer ID List 6 2012.11.26 2 3 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 13 1 -0.36 10 0.14 11 0.14 12 0.28 13 0.15 2 -0.75 3 0.57 4 -0.14 5 -0.05 6 -0.14 7 -0.15 8 0.17 9 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 3 1 1 acceptor 1 2 anion 6 3 4 5 6 7 8 rings 12 0 0 0 0 0 0 0 1 1