71721497 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 8 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 2 3 3 4 4 5 5 6 7 8 9 10 10 11 12 12 13 14 15 6 12 7 13 8 9 16 17 10 11 11 14 15 13 14 15 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -0.1423 -0.1421 2.2437 2.2437 -3.3833 2.6521 2.6527 -2.6079 -2.608 -1.3359 -1.3359 1.0289 1.0288 -0.1472 -0.1472 2.4002 2.4007 3.342 -3.3419 1.34 -1.3399 0 1.7134 -1.7133 1.139 -1.1391 0.724 -0.7241 0.7051 -0.705 1.4716 -1.4718 2.65 -2.6498 -0.389 0.3907 -0.1566 0.1566 0.0001 1.1886 -1.1884 -0.133 0.1329 -0.0849 0.0842 -0.0825 0.082 -0.1722 0.1715 1.1141 -1.1141 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0446621900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 40.6613 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.621 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18337391642474245699 11206711 2 18048880688851739261 12382932 28 18337382859087024544 12423570 1 17904779012674405306 12524768 44 18413105069513859399 13140716 1 18409729517498474001 13380535 76 18196082463785957130 15490181 8 18050288373125684367 161256 15 18339923714679274956 16945 1 17167861963242917261 193761 8 17688306781314386789 20588541 1 18339644571859211016 20871998 184 17620758718174745238 2334 1 18409449219305865735 23526114 1 18409729560474526927 23552423 10 18335423417918535423 23559900 14 18196952165664789300 241688 4 18337397032515966049 2748010 2 18408886239303510687 5255222 1 17904764379747344069 7364860 26 18202002131568858496 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 281.27 3.81 3.63 0.78 0 0.66 0 -0.57 0 0 0 0 -0.43 -0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 574.239 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 170.3 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 2 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 17 1 -0.11 10 0.29 11 0.29 12 0.08 13 0.08 14 0.11 15 0.11 16 0.4 17 0.4 2 -0.11 3 -0.08 4 -0.08 5 0.24 6 -0.4 7 -0.4 8 -0.41 9 -0.41 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 hydrophobe 1 2 hydrophobe 1 8 acceptor 1 9 acceptor 5 5 8 9 10 11 rings 6 10 11 12 13 14 15 rings 15 0 0 0 0 0 0 0 1 1