56642949 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 8 8 8 7 7 7 7 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 2 -1 5 1 1 1 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 14 14 15 16 16 16 17 17 17 4 32 5 7 33 8 11 13 14 13 15 12 9 10 12 18 19 20 21 22 23 13 24 25 15 16 17 26 27 28 29 30 31 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 7 -1 3 12 8 25 1 1 11 4 24 13 5 6 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 -1.2138 2.5767 -5.1809 -1.1382 2.462 1.5746 -4.4323 -2.4194 -2.706 -2.3906 0.074 -3.4357 1.2796 3.4575 2.8739 4.8894 3.7292 -2.7085 -3.6848 -1.9534 -3.4041 -2.0094 -1.7868 0.0109 -3.2913 5.3616 5.3664 5.0434 4.3418 4.3799 3.1075 -1.0282 -5.8886 1.27 -2.2332 1.5832 -0.0926 -0.9695 1.2127 0.6404 -0.7566 -1.2845 -1.9067 -0.7031 0.2687 -0.1328 -0.1299 1.2493 -0.4762 2.4608 -0.4747 -1.7755 -2.0137 -2.2918 -1.5832 -2.7563 -1.7851 0.6842 -0.1113 0.002 -1.5554 2.4879 2.4405 3.3591 1.6419 1.7877 0.2588 -0.0544 -0.4212 0.0198 -0.0344 0.0148 0.2878 0.0212 1.427 -0.9856 -0.0047 -0.4466 -0.007 -0.0359 0.0007 -0.0554 0.0149 2.1666 1.4735 1.7483 -1.1539 -1.962 -0.6496 -0.0153 -1.4627 0.8607 -0.915 -0.125 -0.8898 0.8929 0.0521 -0.6209 0.2132 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03604D8500000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 52.6206 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18336260223924954381 10608611 8 18335700576247528124 11405975 8 18333448759385596058 11471102 20 18412262839834313524 12500047 106 18342733048550682471 12507560 40 18262243321276980867 13214271 11 18261113036361529155 13296908 3 18261677076904470843 13675066 3 18113624495161771801 14415576 193 18409168852663014660 15196674 1 18339360867715261484 15219456 202 18334580191083812610 15375358 24 18335137613424886419 15442244 35 18196656185796671944 17834072 33 18342454880899107103 18186145 218 17530957020883094434 19050596 39 18410009961783350954 200 152 18060134349233468647 20279233 1 18334582347141843707 20645477 56 18040715849111915357 20645477 70 18272371966557745174 21267235 1 18412554214214983686 21452121 103 18270672190918138072 21618674 54 18340202006927067703 21709351 56 18411131480997508556 221490 88 18337679723522406674 23402539 116 18130780153156227572 23402655 69 18412826910647657180 23559900 14 18342735200682764682 335352 9 18411418384786611422 34934 24 18412256229489339314 3545911 37 18408608058582631181 4214541 1 18411136944079896487 5104073 3 18336546113690053328 58051976 100 18412262839438908855 633830 44 18113614638132699638 69090 78 18412258416097087591 7364860 26 18342459227601163278 77779 3 18410294752216370735 8272917 22 18271529688874059695 9709674 26 18411142432726977535 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 312.32 9.66 2.07 0.81 1.72 0.26 -0.12 2.81 0.36 -0.6 0.13 0.63 -0.25 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 637.295 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 182.7 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 2 37 33 22 7 29 12 34 27 4 23 8 18 14 32 24 15 36 6 26 25 13 19 35 1 28 20 3 16 10 21 31 5 9 30 11 17 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 19 1 -0.38 11 -0.05 12 0.33 13 0.14 14 -0.06 15 0.39 16 0.06 17 0.06 2 -0.63 24 0.15 25 0.06 3 -0.34 32 0.4 33 0.4 4 -0.49 5 0.67 6 -0.62 7 -0.51 8 0.43 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 anion 1 2 anion 1 3 anion 1 6 acceptor 1 7 acceptor 3 8 9 10 hydrophobe 5 5 6 13 14 15 rings 17 0 0 0 2 2 0 0 1 2