56846673 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 9 9 9 9 9 9 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 2 3 4 5 6 7 8 8 9 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 18 18 19 19 19 20 20 20 22 22 23 24 24 25 25 27 27 29 29 30 26 26 26 28 28 28 17 16 21 10 21 42 23 43 12 13 19 20 16 31 32 17 33 34 15 18 22 35 16 17 21 23 36 37 38 39 40 41 24 25 26 27 28 29 44 30 45 30 46 47 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 14 15 18 22 35 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 40 41 42 43 44 45 46 47 -4.1394 -3.2439 -3.3681 -2.4357 -2.4144 -0.6121 1.5763 1.627 -0.4264 -1.7016 4.3642 3.6949 3.7124 -0.0422 1.4789 2.1841 2.2021 -0.5936 4.2338 5.8631 0.3362 -0.519 -1.8101 -1.2937 -0.1698 -3.1386 -1.7192 -1.6799 -0.5954 -1.37 3.9885 4.067 4.0819 3.9595 -0.3767 4.7047 3.1915 4.7259 6.0182 6.3584 6.3703 -0.1042 -2.4937 0.4327 -2.3232 -0.3235 -1.7012 2.3527 0.9629 0.4339 -3.3255 -1.1863 -2.3566 -2.0109 2.529 3.7465 3.4138 -0.0232 1.3558 -0.994 0.1383 0.2036 1.3182 -1.0177 1.4952 -0.5513 0.1054 2.6287 -0.8588 2.0778 -1.9621 -0.6554 1.457 -2.8621 -2.2006 -1.5555 -2.6588 1.822 2.0161 -2.0121 -0.7214 -0.1297 0.1361 -0.6777 -1.5249 0.4743 0.8033 -0.8625 4.6925 3.9729 0.1961 -3.7284 -1.3972 -3.3594 -0.1426 -1.5635 0.5475 -1.2611 -1.6491 -1.9419 -1.3106 0.2247 0.4904 0.2636 -0.0477 -0.1928 -1.0385 -0.3746 -0.4525 -0.1492 -0.9387 -0.1239 1.396 -0.3744 0.2183 0.6747 -0.0761 0.3167 2.0098 -0.3081 1.2937 -1.106 2.9869 2.6289 -1.1433 0.6025 -0.8647 -2.0722 -1.3808 2.1081 1.7042 1.5026 -1.3945 0.3101 -0.2913 0.6453 0.5481 2.3142 1.0388 4.0264 3.3899 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0363695100000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 87.0633 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 47.501 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10119406 146 18120668924976255438 10906281 52 18269010721131682740 11578080 2 17344903246672715569 12035758 1 18265074520858645569 12156800 1 17768204099374915227 12293681 4 18262243347384960115 12422481 6 18126597667497721523 12553582 1 17979369869298127022 12788726 201 18408880724729046208 13140716 1 18340493382098957216 13583140 156 16733566956584370032 14790565 3 18127136264391007497 14844126 61 18411691106878812362 16945 1 18341890749418346140 17492 54 18338784625091410125 20567600 347 17973172720731337345 20600515 1 16521280032803291437 20691752 17 17755599148146062580 20775438 99 16187990614074235631 20905425 154 17109317096300732300 23419403 2 17176022770256603731 23558518 356 18190173679877471261 23559900 14 18412822504560435168 2748010 2 18125163981206727244 3380486 145 18200613469894984306 3383291 50 17975138643491584994 35225 105 17314822674405574435 404807 14 15903208886145016926 4340502 62 17386859305193414177 469060 322 18129105704511919118 57527295 17 17899390250505626390 5845 1 11094444414467111547 59755656 520 17603590686400654658 70251023 43 17907291405371244047 7226269 152 18334566915867746128 81228 2 18408045104455834776 9709674 26 18270688567527879492 9981440 41 18340485556990271290 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 552.93 7 4.03 1.91 8.64 1.34 0.72 0.6 -1.12 -3.72 0.68 -0.95 -1.99 0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1233.472 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 296 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 2 3 4 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.34 10 -0.5 12 0.14 13 0.06 14 0.42 15 -0.12 16 0.03 17 0.49 18 -0.12 2 -0.34 21 0.49 22 -0.14 23 -0.04 24 -0.14 25 -0.15 26 1.16 27 -0.15 28 1.16 29 -0.15 3 -0.34 30 -0.15 4 -0.34 42 0.4 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.34 6 -0.34 7 -0.57 8 -0.62 9 -0.45 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 10 donor 1 7 acceptor 1 9 donor 3 11 19 20 hydrophobe 3 8 9 21 cation 5 9 10 18 21 23 rings 6 11 12 13 15 16 17 rings 6 22 24 25 27 29 30 rings 6 8 14 15 16 18 21 rings 30 1 0 1 0 0 0 0 1 34