2750 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 16 8 8 8 7 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 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 21 19 23 12 14 22 23 22 23 46 7 8 12 13 9 24 25 10 26 27 11 28 29 11 30 31 32 33 34 35 36 37 38 15 16 20 39 21 40 18 20 21 19 41 42 22 43 44 45 1 1 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 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 19 1 18 22 43 3 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 4.2126 -2.2421 5.8829 6.6066 6.4469 -4.4239 -5.2291 -5.0088 -6.7375 -6.5176 -7.2693 -2.9594 -4.4382 -0.9197 -0.1792 -0.2722 1.8241 3.2847 4.1325 1.1874 1.0943 5.5636 5.9614 -4.8833 -5.0411 -4.806 -4.517 -7.2472 -6.9798 -6.741 -6.8753 -8.3371 -7.1774 -2.548 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PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17894630383396486040 10411042 1 17906733597654647694 10595046 47 18272369750845087543 11089746 13 18408886222218690971 11315181 36 18202565082318858505 11524674 6 14418137322810132153 11719270 70 17917709072102250374 11796584 16 13912615952059300896 11991303 11 16773789350706122989 12166972 35 18408887342915569964 12236239 1 18343300358101644231 12403259 415 18040990705538768012 125118 31 18411139108369555841 12596602 18 18408604764221383475 12925494 130 18122903402849381712 13167372 99 18342740676528696824 13533116 47 17458618957397595826 13631057 29 18201152269986356567 14123256 10 16200149889589567441 14251732 16 18411418440489446959 14251764 18 18409166636148692484 14347424 109 18260822697210604064 14849402 71 18340771562741287017 14933364 13 18411700980311981525 15183329 4 17132119051958276904 15348495 7 17240776132452301584 15475509 35 16443610300638577930 15788980 27 12901553446806641071 19489759 90 17676489432883086185 20157964 124 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11599715221537878709 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 454.59 21.15 1.95 0.91 3.55 0.38 -0.2 7.22 -0.71 -2.16 -0.09 0.65 0 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 945.16 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 260.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 183 51 118 79 141 176 157 198 194 195 75 178 134 112 86 9 148 192 58 93 185 19 129 3 189 50 149 171 105 66 62 81 140 106 186 131 16 142 179 173 168 82 15 26 151 204 30 102 199 13 109 40 193 49 111 132 145 158 64 153 4 196 188 181 124 147 165 61 87 133 144 1 107 92 83 69 97 122 200 32 95 203 190 80 24 70 76 154 162 38 23 57 22 77 42 170 108 136 166 113 84 146 28 56 12 187 14 99 74 169 125 41 67 39 139 52 172 34 152 18 174 25 143 54 117 114 53 44 90 161 163 55 29 46 68 78 85 59 156 36 43 104 115 126 72 201 130 137 7 123 5 10 202 89 164 98 184 197 48 160 21 63 37 100 177 175 17 6 138 120 182 96 91 191 180 103 33 159 167 8 135 65 73 128 155 27 127 35 116 94 121 31 119 47 110 88 71 20 11 150 101 60 45 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.37 12 0.28 14 0.08 15 -0.15 16 -0.15 17 -0.14 18 0.14 19 0.29 2 -0.36 20 -0.15 21 -0.15 22 0.57 23 0.77 3 -0.57 39 0.15 4 -0.57 40 0.15 44 0.15 45 0.15 46 0.37 5 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 5 donor 5 1 5 19 22 23 rings 6 14 15 16 17 20 21 rings 6 6 7 8 9 10 11 rings 23 1 0 1 0 0 0 0 1 3