70699790 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 26 27 28 29 30 9 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 16 17 7 18 30 18 19 6 8 12 10 11 8 15 20 21 13 14 16 13 22 14 23 17 24 25 26 17 19 18 27 28 29 1 1 1 2 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 7 1 8 15 20 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 25 26 27 28 29 30 3.6375 -6.6214 -4.7308 6.536 1.1873 -0.2831 3.2359 1.7496 -3.0609 -1.0016 -0.9534 2.0448 -2.3905 -2.3423 4.0665 -4.5458 3.3789 -5.2716 5.3649 3.426 1.134 -0.4966 -0.4114 1.5759 -2.9391 -2.8529 -4.8523 -4.8851 3.9705 -7.0907 -2.117 -0.3078 -1.2607 0.1207 0.2431 0.3189 -1.1399 -0.938 0.4641 1.1814 -0.4708 1.3972 1.254 -0.3983 0.1054 0.5408 1.333 -0.4398 0.1138 -1.5178 -1.8172 1.8014 -1.1449 2.3391 1.9277 -1.0193 0.3453 1.5527 2.2279 -0.943 -0.4706 0.2944 1.1139 0.4007 -0.0774 -0.1888 0.3949 0.2467 -0.4009 0.6392 -1.123 -0.2946 0.5332 -1.229 0.1741 -0.514 -0.178 0.3859 0.2932 1.4068 0.4248 1.376 -1.782 -0.564 1.1862 -1.9602 -1.5487 -0.2611 -0.3514 0.8764 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436CB0E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 38.959 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.43 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18262509403808782592 10354089 29 18342175570622693756 10366900 7 14706924047028485900 106641 1 17489305339228666147 11287383 113 17894631473832733133 12107183 9 17621604908309861409 12236239 1 18272650134488706760 12596602 18 17131831027452040315 12916748 109 17989211434442960212 13073987 5 18270962336874201648 13288520 33 17313104168507930405 13533116 47 13470419824551235988 13675066 3 18342450426843928173 13760787 5 18201994448183862605 1420 363 18410014333965099738 14341114 176 18341898463116371110 15048467 5 14117517662141382712 17492 89 18198625419464572630 17834072 33 18260269676256349620 17834076 25 14477242669234229541 17844677 252 17748830709105181861 19489759 90 15574710283683231653 200 152 18409163307617629241 20279233 1 16732988596161105576 20645477 56 12463570673583760817 20645477 70 18335137540806392910 21267235 1 18342181051069580772 23402539 116 17131824374394743933 23557571 272 16805598153441528149 23559900 14 18040995176599976017 26918003 58 18333732433633533833 3545911 37 18342173371551952494 465052 167 18271533078315139711 5104073 3 18199182893550404968 59682541 35 18340766056333841746 7495541 125 17240768414817907732 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 366.13 13.71 1.39 0.92 2.39 0.16 -0.09 2.13 2.55 -0.68 0.05 0.61 0.1 0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 787.914 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 201.1 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 8 6 12 3 11 4 9 7 2 5 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 -0.34 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.07 16 0.2 17 -0.15 18 0.66 19 0.42 2 -0.65 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 29 0.15 3 -0.57 30 0.5 4 -0.49 5 -0.03 6 0.03 7 0.62 8 -0.29 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 2 acceptor 1 3 acceptor 3 2 3 18 anion 6 5 7 8 12 15 17 rings 6 6 9 10 11 13 14 rings 19 1 0 1 0 0 0 0 1 1