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1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 13 6 10 14 46 1 1 16 2 15 17 50 1 1 18 7 24 23 53 2 1 29 8 34 33 67 2 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 -7.3006 3.4481 -0.8196 -3.3424 -0.7597 1.926 -0.8445 -2.2197 -0.7076 1.6734 2.6263 1.1744 1.2968 -0.2131 3.2963 4.0632 5.5223 -2.3186 6.2988 -0.1174 4.1614 5.5347 -2.9377 -2.685 3.4728 6.2066 2.0035 4.1754 -2.295 1.7536 5.5306 0.3738 -3.645 -1.1719 -4.6214 -5.4435 -4.7046 -6.3487 -5.6098 -6.432 1.7083 3.332 3.003 0.5789 0.9042 1.5986 1.8992 3.256 3.8416 4.0078 5.5737 5.9807 -2.7315 6.4658 7.2777 0.0813 0.8246 -0.7058 -2.6322 -4.0312 -2.6445 7.2652 1.4561 1.6021 -1.7112 3.6651 -2.0548 2.508 1.8665 6.0589 0.2214 0.2978 -4.0915 -3.5217 -1.122 -5.3912 -4.0677 -6.9892 -5.6744 1.9413 0.4667 -2.951 -1.2313 0.6565 -2.001 -2.9615 -0.4877 2.6465 -4.2871 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-2.2273 -1.9342 0.8361 -3.1458 -1.9135 -1.948 -1.5823 -0.5778 -0.2221 0.4699 1.6473 2.335 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03649C9F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.5789 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.851 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 18343861143059193925 10439779 11 17976804713140053688 11513181 2 18127408067813005310 12677640 9 18195809802551525995 14020679 6 18129664235049579113 14363568 33 18120369857100895326 14705955 166 17555156318222872808 14765038 42 18411419548770753740 15264996 55 17754696569253320450 15320467 1 18120352286795583766 15351339 4 17833518539430353239 16067690 210 16559022770955478449 16112460 7 18338512044992105376 16992779 147 18338804398783387026 19319366 153 18341890779530616328 20764821 26 18189593056560368766 21133410 38 18341043103447404087 4112364 45 17985563165327758489 4616759 239 17620735616100386872 4756261 7 18336840788014374523 6679774 75 17895777177960560034 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 772.51 15.26 7.9 2.18 5.98 8.79 -0.27 -17.1 10.59 -5.25 1.94 3.57 -0.08 -3.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1633.6 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 432.3 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 10 20 23 30 14 3 8 5 29 26 19 31 15 25 18 27 32 13 11 17 4 16 28 12 22 6 7 9 24 2 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.19 10 -0.19 11 -0.2 12 -0.2 13 0.43 14 0.57 15 0.27 16 0.28 18 0.36 19 0.14 2 -0.36 20 0.3 21 0.08 22 -0.14 24 0.57 25 -0.14 26 -0.15 27 0.14 28 -0.15 29 0.36 3 -0.57 31 -0.15 32 0.3 33 0.14 34 0.57 35 -0.14 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 0.19 41 0.1 42 0.1 43 0.1 44 0.1 45 0.1 47 0.36 5 -0.57 6 -0.9 62 0.15 65 0.37 66 0.15 7 -0.66 70 0.15 75 0.37 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.73 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 8 donor 1 9 donor 6 2 16 17 19 21 22 rings 6 21 22 25 26 28 31 rings 6 35 36 37 38 39 40 rings 40 4 4 0 0 0 0 0 1 4