53382821 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 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 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 2 3 3 4 4 4 5 5 5 6 7 7 7 7 8 8 9 9 10 10 12 13 13 14 14 15 15 17 17 18 18 19 19 20 20 23 23 23 24 25 26 26 26 27 27 27 28 28 28 16 27 16 22 28 11 12 13 11 35 36 21 8 9 10 29 12 16 11 21 14 15 30 17 18 19 31 20 32 24 33 25 34 22 37 22 38 24 25 26 39 40 41 42 43 44 45 46 47 48 49 1 1 2 1 1 1 1 1 1 1 1 3 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 7 8 9 10 29 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 48 49 -1.7972 -0.5018 -5.3975 1.766 1.9195 -1.2464 -1.0169 -0.2233 -0.1373 -2.195 1.1767 1.0592 3.0833 -3.5008 -1.9654 -0.8354 4.0838 3.3634 -4.5771 -3.0416 -0.7507 -4.3474 5.6443 5.3642 4.6439 7.0134 -2.493 -5.0909 -1.4045 1.633 -3.6956 -0.9559 3.8856 2.5927 1.5025 2.9138 -5.592 -2.7919 6.1353 4.8489 7.0881 7.2507 7.774 -3.0141 -1.7949 -3.2322 -4.5297 -4.5834 -6.0427 3.1557 3.1861 -1.7548 0.1658 -1.619 -1.8666 0.5949 1.5086 -0.4711 -0.0363 -0.6649 1.2524 -0.0959 0.2386 -0.8888 2.7062 0.8678 -1.3144 -0.3386 -1.4659 -1.2427 -1.1909 -0.6055 0.6128 -1.5692 -0.8786 4.3305 -2.6163 1.2105 1.8843 0.9004 -1.1163 1.8192 -2.0721 -2.1869 -1.6899 -0.1207 -2.1183 1.3713 -2.5208 -0.5532 -1.9467 -0.3528 4.1374 5.1661 4.586 -3.4984 -2.0765 -2.9752 -0.4361 1.4824 1.6746 -0.3981 -2.0842 -3.627 -1.0672 -0.1689 -1.7407 -0.3301 -1.406 0.1146 0.1075 -0.7363 0.7499 0.4098 -0.0203 0.726 -0.0624 1.4239 -2.7839 1.0177 1.0894 0.4706 1.2169 1.6139 -0.0063 2.7701 -1.893 0.7856 -1.5758 1.0817 -0.5073 0.8428 -2.8101 -1.9132 -0.3834 2.2537 0.3649 1.7002 2.6563 1.5616 1.0268 0.9363 0.1015 -0.7701 2.4434 3.5767 3.1752 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E8EA500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.1281 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.695 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18200040530154185221 11578080 2 16772399405306394649 11796584 16 17531238457342561627 12403814 3 17988631995735432964 12422481 6 18059030392652353241 12633257 1 18198638811552448715 12788726 201 18337404785042880368 12930653 34 18265051327813856146 13009979 54 16660657284179195951 13140716 1 17773017868924259612 13540713 4 17843693157723691604 13544653 18 17967820478257364059 13583140 156 18188754051773677444 13782708 43 17167853197457636722 13965767 371 17273999968367253535 14251751 18 17531533190989005139 14840074 17 18059297681230869460 15775530 1 17627249857031556445 19319366 153 17541676335662752637 20261772 1 17988635320583432486 20600515 1 18261406520294075461 21033648 29 16916524579096765851 21304303 282 17827344498341341605 21344244 78 17629791052453582499 22182313 1 17773604819149962044 23559900 14 17822284738470594700 2748010 2 17701548294400609276 2838139 119 12247684846245027682 3380486 145 17917993858983737277 376196 1 17192899797091779732 3886686 26 17613155170109571690 392239 28 18334580148266249322 463206 1 17823992331711012331 469060 322 17703211984284320141 484985 159 17170938263691847786 497634 4 17749107760518278372 5104073 3 18264753378318265704 56616090 13 13326858816010954947 633830 44 14548726327562493866 7226269 152 18263354812123056925 9981440 41 17485068718314464824 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 543.68 12.16 3.32 2.45 13.15 3.74 -2.13 -8.25 9.13 -4.26 1.84 -1.59 -1.9 1.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1174.791 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 294.6 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 2 1 7 8 3 5 6 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.43 10 -0.14 11 0.2 12 -0.05 13 0.1 14 -0.15 15 -0.15 16 0.71 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.49 22 0.08 23 -0.14 24 -0.15 25 -0.15 26 0.14 27 0.28 28 0.28 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.4 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.3 40 0.15 5 -0.9 6 -0.56 7 0.42 8 -0.12 9 -0.07 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 6 acceptor 6 10 14 15 19 20 22 rings 6 13 17 18 23 24 25 rings 6 4 7 8 9 11 12 rings 28 1 0 1 0 0 0 0 1 2