70019148 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 37 38 39 8 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 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 5 6 7 8 19 39 19 13 14 20 9 10 15 16 21 10 11 12 17 22 12 23 24 25 26 27 28 29 30 31 32 33 34 35 36 18 37 19 38 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 17 9 37 18 19 38 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 31 32 33 34 35 36 37 38 39 0.3688 -3.32 5.2203 5.0666 -0.0375 -0.0955 -4.0887 -1.9757 0.7797 -1.4733 -1.1004 0.2772 -0.8257 1.192 -4.7818 -5.0847 2.2223 3.1075 4.5488 -0.6812 -3.4473 -2.1562 -1.4866 0.9272 -0.2207 -1.1511 -1.7104 1.8891 0.9211 1.7347 -4.0435 -5.3839 -5.4316 -4.5697 -5.697 -5.7483 2.5842 2.8019 6.1873 1.8044 -1.2021 -1.7266 0.1158 2.7184 0.5259 -0.5845 -0.9895 -0.5541 0.3081 -2.0695 -1.8517 3.8542 3.2249 -1.6613 0.3792 -0.3528 -1.1277 -0.811 2.2282 -0.0154 1.1446 -3.0825 -2.7198 4.376 4.58 3.4755 3.7126 3.9362 2.3904 -2.3374 -1.2256 -2.2768 1.1512 0.8699 -0.1452 0.5046 -1.9808 -1.5611 -0.634 -0.4759 0.9488 -0.3875 0.3821 -0.5373 0.5555 -0.4578 -0.4213 -0.5556 -0.3418 -0.3239 -0.2521 1.1206 1.3765 -0.0713 -0.4001 0.2627 0.2123 1.1254 1.2423 -0.6679 -0.2689 -0.2507 -1.002 0.4995 -0.7734 0.4304 1.9067 1.5776 1.821 2.1796 0.7448 -0.6518 0.6914 -0.7678 -0.9633 0.8589 0.9483 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042C684C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 61.3975 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.653 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11680986 33 18050563246590182331 12507557 5 18341901809760915219 12507560 18 17822294565671987123 12553582 1 18412254056578986934 12788726 201 18337400353121589722 13140716 1 18196659712149951379 13257819 101 13542190420416288467 13862211 1 18410569591548315223 13899415 154 18340783627324545892 14466204 15 18339930307965699561 14787075 74 18113622317413230610 14790565 3 18411991264309385996 14955137 171 18340784718120210263 15042514 8 18122342385477573928 17980427 23 17275101790729230013 18785283 64 17974289025518125992 20510252 161 18268989800297822482 20600515 1 17846224383540269650 20642791 105 18118392956806459092 20642791 35 18270403935856103796 20671657 1 18052822734595729189 20681677 274 18046920543857798771 21029758 11 18411972576974584007 21029758 27 18408889554918127453 21041028 32 18411422821345760261 21304253 13 18202002127121482528 2297311 6 18342185427921129406 23366157 5 17901945566977962620 23402539 116 18201429272936488415 23557571 272 18200603480149044886 23558518 356 17974577888070583882 23845131 108 17262727581490679576 25147074 1 17700134589210125503 3286 77 18188779478143749095 352729 6 17693646027116985494 5104073 3 18124896792056245427 68521 5 18338801117517939052 69474 34 18271801336991743361 7364860 26 17981884447557904228 81228 2 18124338028693045396 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 367.53 9.35 3.55 0.95 1.8 4.78 0.21 -6.11 2.78 0.2 0.56 -0.27 -0.01 0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 747.112 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 216.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 15 2 16 19 5 14 13 7 10 11 12 20 4 9 18 6 3 17 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 21 1 -0.36 10 -0.15 11 -0.15 12 -0.15 17 -0.18 18 -0.14 19 0.71 2 -0.36 22 0.15 23 0.15 24 0.15 3 -0.65 37 0.15 38 0.15 39 0.5 4 -0.57 5 0.28 6 0.08 7 0.28 8 0.08 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 19 anion 3 5 13 14 hydrophobe 3 7 15 16 hydrophobe 6 6 8 9 10 11 12 rings 19 0 0 0 1 0 1 0 1 1