20885159 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 16 8 8 7 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 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 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 26 26 27 28 29 29 29 30 32 32 33 33 34 34 35 27 30 19 31 8 9 12 10 11 13 15 19 52 25 31 61 10 36 37 11 38 39 40 41 42 43 14 44 45 16 46 47 15 48 49 50 51 17 18 20 53 21 54 23 22 55 22 56 57 24 26 25 58 27 28 59 28 60 30 31 32 33 34 62 35 63 35 64 65 1 1 2 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 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 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 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 2.1014 -3.6364 3.5087 -3.7978 -1.0997 -4.2285 1.3897 -2.8927 -3.4674 -1.4309 -2.0055 -5.1916 0.2937 -5.6547 -5.5752 1.2429 1.7501 1.6149 -3.3343 2.6292 2.4941 3.0012 -2.0048 -0.9213 0.3759 -1.8106 0.5622 -0.5372 3.3401 3.1333 2.7546 4.1903 3.7762 4.8186 4.6116 -3.0789 -3.0344 -3.6518 -4.1032 -1.2377 -0.8265 -1.7955 -1.8585 -5.8386 -5.3411 0.5613 0.4562 -5.0951 -6.7006 -5.9579 -6.191 -3.9231 1.4808 1.2255 3.0272 2.7835 3.6866 -1.0752 -2.6268 -0.4195 1.0547 4.3668 3.6336 5.4691 5.1006 3.1144 2.3818 2.9367 -1.4321 -2.3723 1.2184 2.7545 -1.7058 -2.2896 -1.5155 -2.1006 -1.6146 -2.1877 -0.435 0.8926 -2.8992 -2.2397 -4.2182 1.9514 -2.8992 -4.8776 -4.2181 2.1764 2.3677 2.564 2.2056 2.6349 2.4457 1.6577 1.8292 2.5324 0.636 0.9709 -0.2164 -0.0487 -1.0249 -2.7281 -3.3462 -2.0297 -0.4658 -1.7753 -2.7926 -1.0811 -1.6529 -2.559 -1.1248 -2.5988 -0.3751 -0.6071 1.6972 0.8605 0.8283 -1.208 -4.7444 -2.3842 -5.9046 -4.7311 2.3378 2.0956 2.5079 3.0508 0.4873 1.0841 -1.0082 -0.7093 1.7339 -1.7322 -2.211 0.2818 0.7233 0.1843 -1.3779 -0.8411 1.4267 -0.4218 1.8461 -0.1184 1.1239 -0.9749 -0.2267 0.1967 -0.9229 0.457 -0.6049 -1.782 -0.402 -1.5215 -0.0608 -0.9176 -0.4136 1.3142 0.9742 1.8289 -0.2836 1.0867 -1.3234 -0.7369 1.9912 0.1699 1.5345 -1.6777 -1.2178 1.1897 2.2817 -0.1882 -1.2956 2.6707 2.2281 0.768 -0.6566 1.2057 2.1302 -1.9144 -1.2584 -0.8638 0.6785 1.0695 -1.1327 1.3246 -2.6515 -0.1993 -2.1898 -1.9954 2.0218 2.9091 -2.2923 -1.7997 3.0639 -0.1893 2.2444 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013EAEA700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.5081 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.839 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 17765437539462733225 11285246 1 17619083736743359263 11513181 2 18059282163735692711 12788726 201 18197515106031139472 13122387 1 17618787951298991730 13402501 40 18410569617180325825 14114211 80 17764060203131814779 14725015 67 18264477545931874194 15001296 14 17822851025518743837 16112460 7 18056205670493613489 17909252 39 18130232536537207470 20028762 73 18199456821932206238 20764821 26 18194142745371276090 20775438 99 18050818101897994679 20775530 9 17908987600004723436 238918 7 18341040908956531586 3027735 51 18340778125418718475 3298306 158 18341046410698672847 338550 245 18333725844811258525 354706 35 17620464049216764245 373842 8 18267296548154706818 4093350 32 17632301117193178783 463206 1 18127686239563920223 5085150 59 18338230574684668128 508706 21 18260269633675811703 5265222 85 18194404617811870964 56638632 33 18051686651099985745 57527585 103 17751956611730065075 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 692.47 10.14 6.29 1.9 8.28 4.95 0.09 0.16 -1.25 -4.52 -0.75 -1.02 -0.63 1.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1483.936 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 381.6 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 63 96 89 107 42 82 38 71 14 54 95 112 37 11 109 49 36 102 5 119 22 34 41 91 16 39 9 121 69 117 99 65 73 64 97 67 77 43 81 85 29 100 80 78 10 4 72 68 23 44 116 59 113 110 2 104 61 122 55 90 83 111 31 46 88 118 120 6 24 123 70 12 86 101 98 87 32 27 52 114 105 51 94 19 76 93 35 30 57 60 40 8 50 115 84 20 53 45 92 66 21 103 106 28 13 79 58 62 108 7 3 56 17 26 74 33 48 15 75 18 47 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 48 1 -0.2 10 0.27 11 0.27 12 0.27 13 0.41 15 0.3 16 -0.14 17 -0.15 18 -0.15 19 0.54 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.09 24 -0.15 25 0.12 26 -0.15 27 0.1 28 -0.15 29 0.09 3 -0.57 30 0.1 31 0.54 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.81 5 -0.81 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.37 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.55 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 1 7 donor 6 16 17 18 20 21 22 rings 6 23 24 25 26 27 28 rings 6 29 30 32 33 34 35 rings 6 4 5 8 9 10 11 rings 7 1 7 25 27 29 30 31 rings 35 0 0 0 0 0 0 0 1 4