55155949 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 16 9 8 8 7 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 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 14 15 15 16 16 17 18 11 14 17 12 32 12 11 13 7 8 9 10 11 19 20 12 21 22 23 24 25 26 27 28 14 15 16 17 29 18 30 18 31 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 0.1451 5.3739 -3.5622 -3.7178 0.7048 -2.6115 -1.6634 -2.7842 -3.9849 -2.0725 -0.256 -3.3971 1.8648 1.7549 3.108 2.8422 4.1948 4.0613 -1.5722 -2.1287 -1.8141 -3.4332 -4.414 -4.7048 -3.8974 -1.1344 -1.8879 -2.7879 3.2235 2.7454 4.9156 -3.9596 -1.1856 0.6344 -2.2925 -1.461 1.258 1.1649 0.9224 -0.0725 1.6212 2.3205 0.4661 -1.3149 0.521 -0.844 1.0238 -1.7208 0.1566 -1.1975 1.8613 0.22 -0.3623 0.2036 0.9001 1.7645 2.5744 2.0483 3.2195 2.5883 2.0797 -2.7792 -1.8588 -3.1017 -0.9861 0.8172 1.3419 -0.7601 -0.3794 0.1086 -1.1044 1.0283 -0.434 0.984 -0.795 0.4097 -0.1896 -0.4717 0.2517 -0.3281 0.3969 0.1102 -1.6696 -1.8073 1.4495 1.8705 -1.1357 0.3798 -0.9685 1.4789 0.3852 1.7703 0.4788 -0.5499 0.2284 0.9551 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 03499CED00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 35.2994 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.652 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17917421004323911649 11132069 177 18261115131920486909 11370993 144 18058464101040230683 11552529 35 18130787884314118667 12251169 10 18337959995475653885 12346177 29 17967812726300317621 12403259 118 18335973242816429608 12500047 106 18115022975099639389 12507557 5 18341889697362569512 12507560 40 18342741792892879774 12596602 18 18188755233243333200 12633257 1 18122345679258600034 12892183 10 18342737416759002986 13214271 11 18413101749499072988 13583140 156 18131343120358219584 13675066 3 17917707968648439532 13693222 15 18340495542514570411 14178342 30 18336560308630929193 14289901 80 18342458140520665970 14341114 176 18340776952871716416 14787075 74 18264771137385554656 15099037 37 18335703862118841327 15196674 1 18412542089933607894 15375358 24 18339077065014041181 18186145 218 9655577400686615294 19050596 39 18410017640905483177 19862831 5 10953454133148253950 200 152 18200864145856141029 20261772 1 18130509746384500998 20279233 1 18262238824356713669 20281475 54 17968101902000597526 20645477 70 17916577614612695806 21065199 12 18341333314392687450 22485316 2 18114179692461827432 22854114 59 18272651259717221906 22959321 60 18272364270213447912 23402539 116 14562525150898263564 23559900 14 18337108948064569574 24859131 72 18409451401244600447 26918003 58 18339073800896963816 5104073 3 18411976928277667226 5283173 99 18263911182218164845 59027123 10 8358247134125304688 5924683 9 18413385454191557383 90127 26 17632301121098086920 9709674 26 18128540366608675431 9882013 296 18412546539319259850 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 350.29 9.16 2.18 1.08 4.83 0.3 -0.05 0.54 -2.26 -1.75 -0.38 -0.63 0.11 0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 727.615 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 203.1 Conformer RMSD 7 2012.01.18 0.6 Diverse Conformer ID List 6 2012.02.08 1 66 36 49 85 44 33 12 20 32 25 80 52 57 43 29 42 60 59 82 72 35 40 75 6 17 81 70 41 51 48 73 27 30 62 64 74 47 61 23 55 83 63 58 50 67 37 53 39 45 28 68 65 38 31 24 84 77 8 18 54 76 22 34 69 9 16 79 3 13 46 15 5 78 56 21 14 4 71 2 7 11 19 10 26 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 19 1 -0.08 11 0.2 12 0.66 13 0.23 14 0.04 15 -0.15 16 -0.15 17 0.19 18 -0.15 2 -0.19 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.5 4 -0.57 5 -0.57 7 0.18 8 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 12 anion 3 6 9 10 hydrophobe 5 1 5 11 13 14 rings 6 13 14 15 16 17 18 rings 18 0 0 0 0 0 0 0 1 2