79507 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 8 8 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 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 9 14 14 4 5 6 16 10 11 12 7 17 18 8 19 20 9 21 22 9 23 24 25 13 26 27 28 29 30 31 32 33 34 35 36 15 37 38 39 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 33 34 35 36 37 38 39 2.9552 3.7401 -1.2058 -2.6854 -0.7355 -0.3564 0.7538 1.1318 1.5945 -2.962 -3.5077 -3.1422 -4.42 3.845 4.9948 -1.0603 -0.8827 -1.272 -0.6217 -0.4923 0.9413 1.0746 1.6892 1.3415 1.5093 -2.4049 -2.6407 -4.5763 -3.4163 -3.1986 -4.2349 -2.7774 -2.798 -4.8319 -4.4996 -5.0475 5.5099 4.6321 5.7023 -0.7173 1.3444 -0.3387 -0.0082 -1.3401 0.9394 -1.6438 0.6294 -0.3701 0.5926 -1.3092 0.9609 0.9155 0.32 0.0252 -0.8056 -0.9628 -2.2907 1.616 1.4916 -2.1869 -2.3198 1.5702 0.2299 0.0756 1.5248 -0.0857 -1.1001 -1.9537 -1.8872 1.0256 1.9796 0.6289 1.6389 1.3576 0.0199 -0.8797 -0.0914 0.8589 -0.1676 -0.8532 0.5644 0.3772 -0.4998 0.5282 -0.3663 0.6585 -0.3995 -1.0293 0.506 1.4851 -1.3333 -0.1925 0.7223 1.5494 -1.5154 -0.4218 1.3469 -0.4066 0.5693 -1.1685 0.5952 1.6597 -1.3997 -1.1654 -1.8245 0.6325 -0.3745 1.3847 1.538 1.318 2.4713 -0.6243 -2.3325 -1.3258 0.3903 1.7466 0.6958 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001369300000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 37.92 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.304 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18040151821032135925 10680689 15 17531254962711696579 11132069 177 18202282511450331934 11401426 45 18130780161930687216 12119455 92 18187356619338409638 124424 183 17385721387371841741 12500047 106 17675918798626706115 12507557 5 18334573568376435632 12670546 56 16805592698848853472 13214271 11 18059863852657279987 13583140 156 17530966890617857152 13675066 3 16588027896322578920 13760787 5 18202005395554209870 14289901 80 16878233068382860960 14911166 2 18060131050703827733 14943859 89 17675920980559600529 14993402 34 17275097332215540805 16945 1 17704068508211164659 18186145 218 18338248076222803142 19026448 4 17385448699977314098 19026448 5 16805325517581404094 200 152 17632286883423600805 20279233 1 18187086122440519127 20300324 65 16773793692965517841 20645477 56 17603867759083197341 20645477 70 18338795594132324886 21256008 61 16558456560994966017 2306618 200 18334013874388052409 231179 274 18186516575206185278 23402539 116 17603860109197816902 23402655 69 17916298347687258285 23557571 272 17894918429699260661 23559900 14 18337108969713830258 265663 24 17748824142015393634 2748010 2 17699841018935264747 351380 180 17822284674066944084 4175511 318 18334292071993064279 57096353 35 17775566420691826757 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 296.95 8.92 1.41 1.16 5.54 0.34 0.05 -2.06 0.79 -0.32 0.03 -0.98 -0.32 0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 583.556 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 177.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 4 10 51 43 37 35 17 44 14 36 45 42 5 38 2 11 15 53 47 24 9 33 32 16 8 39 27 50 41 1 46 49 12 28 3 40 18 6 25 20 23 30 22 26 52 13 48 31 19 34 29 7 21 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 5 1 -0.43 14 0.66 15 0.06 2 -0.57 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 4 1 13 hydrophobe 1 2 acceptor 3 4 11 12 hydrophobe 6 3 5 6 7 8 9 rings 15 0 0 0 0 0 0 0 1 1