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ncbi.nlm.nih.gov 2012.11.26 60.975 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10816530 145 18334867151229808091 11101153 10 18201716306244737288 11297750 10 17901380414403092311 11434127 23 18341892957638256910 11488393 25 17548131590404778243 12293681 160 18265874914184803119 12655364 131 16589968466333048904 12788726 201 18268694044391393779 13540713 4 17613140190171231575 13911987 19 18188756259545162095 140371 6 18411143545207455358 15324884 4 17912339216004189475 15448158 71 17479174163437277009 15463212 79 18053946147764279225 15775530 1 17690264329162310791 16114785 44 18128550284025726907 18393751 57 18050023107430195113 19319366 153 17837496250207846329 21639891 77 18263925617234085155 21796203 349 17543105662440926842 21927370 108 18270691960309554051 22956985 138 17543913863405081554 23559900 14 18335694001253913270 283562 15 18267294340646374999 3418910 222 18194974161399876136 508706 21 18343861096373774800 5171179 24 17905038510863105363 57527306 92 17988645169465584153 57527358 35 14998501225591449399 6677587 24 16020810476382338925 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 753.42 14.04 7.89 2.41 40.58 2.64 -0.82 -7.55 -6.19 -11.35 6.09 -4.17 1.65 0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1608.192 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 416.4 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 146 144 123 139 128 24 147 35 91 63 145 45 42 138 115 129 87 105 111 11 27 43 66 108 135 18 80 31 110 124 126 26 19 121 79 52 103 137 82 33 12 38 104 127 71 116 94 109 83 136 9 86 36 114 48 143 100 112 57 73 119 72 130 6 89 140 40 134 78 101 107 75 61 46 67 25 88 118 92 50 131 3 51 59 15 148 85 55 117 133 7 41 4 106 132 90 122 56 141 77 58 81 68 16 37 54 47 76 62 142 95 65 84 30 70 125 96 120 39 113 34 49 29 64 69 17 102 99 60 53 98 21 23 28 10 44 14 22 32 93 5 97 74 2 13 8 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.18 10 -0.66 11 -0.19 12 -0.2 13 -0.2 14 0.4 15 0.12 16 0.57 17 0.34 18 -0.14 19 0.57 2 -0.56 20 0.06 21 0.06 24 0.3 25 0.3 26 0.57 27 -0.15 28 -0.14 29 -0.15 3 -0.57 30 -0.15 31 0.66 32 0.18 33 0.08 34 -0.15 35 0.08 36 -0.15 37 -0.15 38 0.28 39 0.28 4 -0.57 40 0.1 41 0.1 42 0.1 43 0.1 44 0.1 5 -0.65 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.5 66 0.15 7 -0.36 8 -0.36 9 -0.48 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 5 6 31 anion 6 10 21 22 23 24 25 rings 6 15 18 27 29 30 32 rings 6 28 33 34 35 36 37 rings 7 2 9 15 16 17 18 19 rings 39 2 0 2 0 0 0 0 1 1