70106761 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 17 17 8 8 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 2 3 3 4 5 5 5 6 6 6 7 7 8 9 9 10 11 12 12 12 13 14 14 15 15 16 16 17 8 13 18 28 18 7 8 9 10 11 12 13 14 10 11 19 20 21 18 22 23 15 16 24 17 25 17 26 27 1 1 1 1 2 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 -0.6852 -1.6494 5.7893 3.9417 -0.5718 2.1973 -2.011 0.1211 0.12 1.5056 1.5046 3.6775 -2.5961 -2.8143 -3.9846 -4.2028 -4.7881 4.4462 -0.4021 2.05 2.0321 3.9844 3.9797 -2.377 -4.4572 -4.8284 -5.8692 6.2863 -0.8862 2.5085 0.2577 1.5244 -0.3258 -0.6563 -0.1437 -0.6619 -0.155 -0.8272 -0.3202 -0.8331 1.0987 -1.254 1.2309 -1.1219 0.1205 0.4445 0.108 -1.0873 -0.1822 -1.5813 -1.2096 -2.2312 2.1917 -1.9864 0.2232 1.0846 -2.4857 -0.3733 0.1227 -0.2464 0.191 0.2632 0.1988 -0.972 1.3903 -0.9359 1.4263 0.3027 -0.0451 0.4586 -0.0292 0.4745 0.2306 0.0289 2.3074 -1.8411 2.3664 -0.4381 1.2876 0.6506 -0.2173 0.6765 0.2429 -0.0552 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042DBE8900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.9714 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.43 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106641 1 15141256472033375264 11132069 177 16515685537252481658 11401426 45 15719108071948742339 12107183 9 17395564005332003720 12236239 1 17385442103445643731 12403814 3 18273210906782764037 12670546 56 18187359883418576530 13214271 11 18412261744522571319 13760787 19 18413666911587790626 13760787 5 16558754481733820926 13965767 371 16812082862854252677 14289901 80 18334293149945654634 14341114 176 18261116244754781954 14341114 328 18187086148020646352 14787075 74 17968099784270549121 14911166 2 16128654158946952202 14993402 34 15985101907523020715 15048467 5 17530960264010787861 15209294 21 17458341892851007604 15309172 13 16845288332945130087 16945 1 18263645074470349669 17349148 13 15140965062422522362 17980427 23 18260553320856281149 1813 80 14836412436510066816 200 152 15213299733812701483 20344682 1 18059857251350633341 20510252 161 18337111151403976161 20871999 31 16772939450003865718 21652331 79 18408884053260622164 22854114 59 16877941629203225800 23227448 37 18128814342688720012 23402539 116 18334290989519088487 23557571 272 18412270514540100745 23559900 14 18195807366946743122 26918003 58 11386367045481287848 2748010 2 15983106393093316714 296302 2 18342179947104827523 3472631 163 18263081012189672405 34797466 226 18340503247480100140 351380 180 18261111881121101024 3759504 43 18060136574222227046 4175511 318 17917708011075853766 474 4 17313675961409007668 5104073 3 18260831449383386433 77492 1 17240772744361141875 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 362.43 9.48 1.61 1.37 6.38 0.92 -0.64 1.54 1.28 -0.89 -0.33 -0.02 -0.48 0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 765.124 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 204.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 15 9 8 12 6 4 13 5 1 11 10 7 3 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.18 10 -0.15 11 -0.15 12 0.2 13 0.18 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.66 19 0.15 2 -0.18 20 0.15 21 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.5 3 -0.65 4 -0.57 6 -0.14 8 0.18 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 acceptor 1 4 acceptor 3 3 4 18 anion 6 5 6 8 9 10 11 rings 6 7 13 14 15 16 17 rings 18 0 0 0 0 0 0 0 1 1