3580395 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 16 8 8 8 8 8 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 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 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 29 29 30 30 31 31 32 32 34 2 3 8 22 25 33 18 33 9 12 18 13 15 10 17 35 11 36 37 12 19 20 14 38 39 16 40 41 16 21 23 42 43 44 25 24 45 26 46 27 47 29 30 28 48 26 49 50 51 52 28 53 54 31 55 32 56 33 34 34 57 58 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 9 7 10 17 35 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 47 48 49 50 51 52 53 54 55 56 57 58 3.8268 5.046 2.6211 -0.3753 -1.7895 0.1424 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-1.2834 1.1746 2.4486 -0.6629 -0.747 0.0276 -0.0481 0.4448 0.3434 0.4709 1.1497 -0.4862 0.2515 -0.3644 1.5822 2.3158 2.7945 2.6302 2.6432 -0.4159 -1.0838 -0.8879 3.628 -1.3792 1.4813 -0.0744 -1.7137 1.0334 3.2823 -0.9399 -1.0475 0.1897 0.8865 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0036A1EB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.7955 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.863 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18413107256143525520 11331351 85 17766542574466749526 11443803 9 17459202923164398532 11456790 92 17972602074607803577 11497681 19 17701529844202709695 11595378 159 15140956206790639997 1200032 147 16733566999834178590 12128747 34 18339074870534030261 12925494 130 18190176777213653629 131258 43 17770234756541358358 13402501 40 18411979199756463296 13617811 41 18259701220952025029 13726171 33 17605859098715967772 14068700 675 18051694339893603890 14347329 18 18041009469786679589 14931854 50 18269012941892818006 15001296 14 17386013922348867637 15183329 4 17274823562874869753 15351339 4 18270674273592135761 17093844 170 18410852192333776624 18608769 82 18193000537315562963 19053607 189 18186238437372221445 20691028 202 18116151061868100749 21033648 29 18335139825696943137 21968339 14 17989203737930163710 22122407 14 18201164226953106809 23559900 14 18260264102132552351 24893992 56 18410292544877896587 3298306 158 18340762745267432057 376196 1 17127594716798572288 3918712 181 18187926222555570685 4073 2 17385741183266947523 4093350 32 17346601859626651781 484989 97 18336558139773087234 508706 21 18193556894330674035 513532 50 17346306125163092840 5265222 85 18048880990111963864 550186 83 16732977609466295748 552612 73 18189329070764840997 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 664.24 16.64 4.08 2.08 24.5 1.54 0.1 -5.88 -3.82 -3.02 1.59 -1.86 -1.25 3.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1450.405 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 360.8 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 126 200 151 44 128 202 86 220 238 149 46 201 172 121 248 87 152 191 100 123 117 68 50 81 194 159 67 143 38 135 26 171 106 42 79 20 28 163 96 39 206 110 232 91 145 61 239 185 94 186 242 40 234 156 240 4 169 178 183 119 63 113 235 192 118 228 69 59 212 141 247 196 22 147 140 54 82 166 144 95 170 18 73 33 176 25 66 80 207 132 92 70 88 129 77 148 105 139 249 124 187 231 101 193 65 237 199 213 74 182 164 19 114 205 5 252 34 11 137 98 173 198 45 2 224 216 102 104 120 167 24 230 103 32 27 99 174 57 53 78 8 111 189 84 157 116 3 221 47 246 76 56 179 214 21 107 131 229 31 10 146 217 7 109 15 83 52 158 97 62 168 30 115 226 218 90 125 150 35 219 14 6 208 162 85 177 190 197 241 37 204 136 12 233 251 142 222 181 184 23 29 122 17 153 16 250 175 13 134 58 203 188 195 72 180 138 75 165 93 108 244 127 41 60 245 210 161 225 130 55 160 209 243 64 49 215 89 211 223 43 236 154 51 227 36 155 112 9 48 133 71 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 45 1 1.45 10 0.14 11 -0.14 12 0.12 13 0.36 14 0.14 15 0.2 16 -0.14 18 0.57 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.01 23 -0.15 24 -0.15 25 0.34 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 0.09 32 -0.15 33 0.63 34 -0.15 4 -0.43 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.57 7 -0.48 8 -0.69 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 7 9 10 11 12 rings 5 8 13 14 15 16 rings 6 11 12 19 20 24 26 rings 6 15 16 21 23 27 28 rings 6 22 29 30 31 32 34 rings 34 1 0 1 0 0 0 0 1 1