71314316 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 31 32 33 34 35 36 8 8 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 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 14 14 16 16 16 15 36 15 4 13 14 17 6 18 19 7 8 15 20 9 10 11 12 16 21 22 11 23 12 24 25 26 27 28 29 30 31 32 33 34 35 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 5 7 8 15 20 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 26 27 28 29 30 31 32 33 34 35 36 -4.7021 -2.9746 4.0551 3.1567 -2.4696 1.6897 -1.0211 -2.9343 1.1466 0.8775 -0.2088 -0.478 3.955 5.5099 -3.3784 -2.2236 3.743 3.4827 3.2869 -2.6976 -2.7775 -4.0111 1.7663 1.2898 -0.6156 -1.0937 4.6832 2.968 4.1558 6.1582 5.6074 5.8818 -2.3634 -1.15 -2.629 -5.2648 0.5424 1.9721 -0.2175 0.9587 -0.3798 0.6112 -0.0327 -1.487 0.1294 0.7708 -0.1924 0.449 -1.3996 0.249 0.8405 -2.8142 -0.5635 1.3443 1.7956 -0.7256 -1.1705 -1.665 0.0044 1.143 -0.5665 0.5802 -2.1749 -1.8701 -1.091 -0.5641 1.0753 0.5921 -3.1567 -2.7366 -3.5801 1.3333 -0.1876 0.1376 0.4062 -0.0237 -0.3068 -0.0974 -0.2343 0.6806 -1.2885 1.0252 -1.357 0.9568 -0.5612 0.5005 -0.0962 0.4458 1.4 -0.9994 0.6755 -1.3254 1.719 0.5743 -2.1723 1.9593 -2.2927 1.8425 -0.2976 -0.5232 -1.5927 0.8438 1.2126 -0.471 -0.5844 0.6426 1.1148 -0.0462 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04402B8C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 31.9721 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.506 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 250 18272368685192077448 11401426 45 16415473848384083093 11769659 78 18189052152310366594 12236239 1 17312823797126928749 124424 183 18131348617926771449 12500047 106 18408880737408362331 12670546 56 18337383842798117408 13583140 156 18059288868047246298 13675066 3 18131348631328508044 13760787 19 18334862748793162966 14115302 16 18335146396622457229 14289901 80 18190745438824329272 15375358 24 18202001014919884510 15653759 3 18342739666942071017 16945 1 16343433885286995644 17349148 13 15123503718367358772 17834072 33 18114187492586842836 17834074 16 18408605868160204074 1813 80 16588028974602282190 18186145 218 11458420233104244862 19026448 4 18410574024133379928 19026448 5 18041283265699559692 19141452 34 18113897165097069806 19422 9 17968380159972703654 200 152 15697994141934472733 20279233 1 17846224366444803239 20281475 54 17967810553163059582 20645477 56 18408040710683191913 20645477 70 17346038862296617982 22485316 2 18260545628458979514 23402539 116 18412536614172163109 23493267 7 18343018869796725393 23559900 14 18341896264931703586 26918003 58 18342172267956464554 4072396 5 17059771109630647974 4214541 1 18408040727704604176 474 4 13686003346048060282 58051976 100 18260831522387416518 633830 44 15574714711794319004 9709674 26 18343025484273610646 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 317.53 9.13 1.78 1.06 6.23 1.1 0.15 0.15 -0.97 -1.68 -0.28 0.18 0.03 0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 641.085 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 186 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 24 8 43 31 36 5 33 39 20 44 16 42 29 14 12 27 18 41 9 23 28 38 32 45 30 40 17 26 15 22 34 3 35 37 6 19 11 4 25 10 21 13 2 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 16 1 -0.65 10 -0.15 11 -0.15 12 -0.15 15 0.66 2 -0.57 23 0.15 24 0.15 25 0.15 26 0.15 36 0.5 4 0.14 5 0.2 6 -0.14 7 -0.14 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 3 1 2 15 anion 3 3 13 14 hydrophobe 6 6 7 9 10 11 12 rings 16 1 1 0 0 0 0 0 1 1