56932090 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 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 7 7 7 6 6 6 6 6 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 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 20 20 21 21 22 22 22 23 23 24 25 25 26 26 11 12 16 19 7 8 9 13 14 41 15 22 42 10 27 28 11 29 30 12 31 32 13 33 34 35 36 37 38 39 40 15 16 19 17 18 20 19 21 23 43 24 44 25 45 46 24 47 48 26 49 50 51 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 5.8553 -1.2607 -3.4589 4.158 0.1514 -1.0425 3.9022 5.1736 4.5872 2.5683 5.433 4.8592 1.3868 -1.0638 -1.6184 -1.7634 -3.0793 -3.6521 -2.951 -3.7567 -4.9048 -0.7354 -5.0042 -5.5775 0.2929 1.5008 3.8336 4.7138 4.8323 6.109 5.5 3.8185 2.4173 2.5884 6.2324 4.542 5.2363 3.9483 1.3681 1.5177 0.2304 -1.3425 -3.3306 -5.3734 -0.3899 -1.6409 -5.5283 -6.5487 0.0315 2.2013 1.8117 -2.4319 -1.8687 1.7018 -0.3822 0.3892 2.3278 0.8047 -0.1033 -1.5083 0.6641 -1.3589 -2.7308 0.5165 0.2346 1.1353 -1.0436 -1.3005 -0.3699 0.885 -2.4911 -0.6261 3.3609 -2.7439 -1.8125 4.271 4.4808 1.6948 0.9935 0.695 0.2241 -1.2471 -1.7835 1.5643 -0.1679 -1.1699 -1.6641 -3.5526 -3.0824 1.3749 -0.3771 -0.1221 2.6733 -3.2335 0.0845 2.9577 3.9417 -3.6675 -2.0097 4.8017 5.1592 3.985 1.0773 -1.7203 1.5825 0.0676 -1.2494 0.5422 -0.7458 1.0925 -0.7732 -1.4819 1.9201 0.0987 -0.5256 -0.6382 0.1949 -0.9639 -0.3565 0.5049 0.8204 -0.6495 1.0771 -0.4087 -0.0785 0.7838 0.1825 -0.353 -0.1066 -1.4597 1.7615 0.6201 -1.3244 -1.5015 -2.0922 -2.1949 2.6436 2.4823 -0.5185 0.5985 0.1518 0.0961 -2.1259 1.4519 -1.319 1.7527 -1.3667 -0.6202 -0.3066 1.2281 1.0948 0.1215 -1.2656 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0364B6FA00000009 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 68.867 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.92 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18125439713748970673 10319926 262 17917157083116052902 11578080 2 18042673078615574845 11963148 33 17117756398475987087 12422481 6 18058461923486789991 12553582 1 18341896320439160028 12633257 1 16917062304353887810 12788726 201 18263377931715285340 12839892 36 18272937089569861703 12925494 130 17628082195897369811 13533116 47 18188213216116232890 13583140 156 17701795736747120504 13692114 37 17835242238444552229 13782708 43 17532375456046758251 14420673 8 17910684159617069054 14528608 73 9439404622942086822 15042514 8 18339365141134166949 15475509 35 17681858515401822467 17349148 13 17895202082082413698 17492 89 18336827481994298094 17780758 139 18119234083617874010 1813 80 18336263534801511572 19377110 9 18410853304898741024 21033648 144 12247680443850444139 21033648 29 16630255727109026683 23366157 5 17976547435550380181 23559900 14 17344379776180011333 3472631 163 9727631713480565466 3886686 26 17474108696515524554 4409770 3 18044934572217828365 463206 1 18260551172666400650 5104073 3 18273213071841985482 56633871 153 18269001898898857681 7970288 3 18334855039037580554 79837 15 17692815887306725856 90316 7 18340776939908160988 9981440 41 17544478557252998857 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 502.52 13.23 4.61 1.4 7.53 5.38 0.15 -14.42 5.28 1.41 0.05 0.69 -0.37 -1.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1058.701 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 280.4 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 9 27 24 56 16 34 8 23 60 17 49 65 42 6 28 54 7 55 61 46 21 25 58 53 3 57 64 29 10 30 39 52 15 26 2 22 33 4 50 48 43 62 11 36 38 41 5 63 44 40 31 32 19 20 45 47 13 51 12 14 18 35 1 59 37 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.56 11 0.28 12 0.28 13 0.37 14 0.11 15 0.11 16 0.47 17 0.09 18 0.09 19 0.47 2 -0.57 20 -0.15 21 -0.15 22 0.51 23 -0.15 24 -0.15 25 -0.29 26 -0.3 3 -0.57 4 -0.81 41 0.4 42 0.4 43 0.15 44 0.15 47 0.15 48 0.15 49 0.15 5 -0.87 50 0.15 51 0.15 6 -0.87 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 6 cation 1 6 donor 6 1 4 8 9 11 12 rings 6 14 15 16 17 18 19 rings 6 17 18 20 21 23 24 rings 26 0 0 0 0 0 0 0 1 21