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10032420 55 18267847412033285621 10930396 42 18055885832937418208 11007060 377 17346876754365129772 11488393 25 16914275970233149294 11513181 2 17630618807687645974 12106331 60 18270414823175731752 12156800 1 16118741112814906051 12422481 6 17986700179839381266 12655364 131 17970890182159248258 131258 38 17252592786022612210 131258 43 10228886978519539976 13811026 1 18410011069563094918 14114207 22 16733814269269837675 15183329 4 12324239490639074136 15324884 4 18122330540253775297 16067689 68 17023171752678010322 21987440 362 15794808168042554751 23559900 14 18261953050065797745 3383291 50 18131347523032365006 392239 28 18199485383475099011 4258327 124 18261683674945507180 4403749 210 18271803502394252024 463206 1 17988916817388492333 469060 322 17203333290565748609 57527295 17 18199167518433076981 57527358 35 17024325221489354037 57527452 28 17203603813977183109 6009941 240 17749105599817678578 6371009 1 18272650139016094516 6691757 9 17489870466767696414 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 767.57 16.15 3.6 2.54 24.96 0.2 0.73 0.63 0.17 -3.08 0.52 -3.18 -1.13 1.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1668.876 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 423.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 78 70 15 88 74 69 123 140 119 125 130 122 108 58 61 83 64 138 86 126 23 110 66 100 99 57 113 118 22 116 24 96 137 109 34 98 46 90 80 65 37 121 131 91 133 33 132 129 2 127 67 117 76 73 28 71 60 56 68 115 44 17 39 51 105 31 135 124 52 103 42 114 48 104 136 107 106 85 89 43 95 102 49 72 82 128 81 21 41 54 112 18 77 20 63 134 45 8 84 101 53 30 120 97 11 50 111 29 26 16 139 36 93 94 75 27 87 25 9 55 6 38 92 10 35 47 19 79 13 59 5 62 14 40 32 3 4 7 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 46 1 -0.34 10 0.23 11 -0.62 12 -0.48 13 0.26 14 0.26 15 0.28 17 0.32 18 -0.15 2 -0.34 20 0.12 21 0.2 22 0.16 23 0.57 25 -0.14 28 0.3 29 -0.14 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.14 34 -0.14 35 -0.15 36 -0.15 37 0.14 38 -0.15 39 -0.15 4 -0.34 40 1.16 41 1.16 49 0.15 5 -0.34 50 0.4 51 0.15 6 -0.34 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 69 0.15 7 -0.68 70 0.15 8 -0.75 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 7 acceptor 1 7 donor 1 9 acceptor 3 10 11 17 cation 3 21 26 27 hydrophobe 5 10 13 14 15 16 rings 6 11 17 18 19 20 22 rings 6 24 29 32 36 38 39 rings 6 25 30 31 33 34 35 rings 41 2 0 2 0 0 0 0 1 1