184689 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 8 8 8 8 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 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 9 11 11 18 36 18 6 7 8 19 9 20 21 10 22 23 24 25 26 27 28 29 30 31 12 13 14 15 18 16 32 17 33 17 34 35 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 5 6 7 8 19 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 0.566 -0.137 -2.2893 -1.0309 4.3375 2.826 4.8264 4.7668 1.9193 4.5348 -0.391 -1.7373 -2.4271 -2.3178 -3.7092 -3.5997 -4.2954 -1.8422 4.8492 2.5904 2.5595 5.9122 4.3873 5.8592 4.3809 4.4151 2.1142 2.0762 5.0061 3.4609 4.9286 -1.7848 -4.2833 -4.0566 -5.2949 -1.8905 0.5894 0.5933 -2.7869 -2.0977 0.5299 0.5406 -0.7123 1.7993 0.5549 -2.0248 0.6063 0.6423 -0.5315 1.8818 -0.4654 1.9478 0.7743 -1.8412 0.5398 1.4203 -0.3136 -0.6359 -0.7419 1.8575 1.8226 2.6959 1.4401 -0.3464 -2.8549 -2.2287 -2.0143 2.8026 -1.3605 2.9129 0.8262 -3.6652 0.1542 -2.0288 0.6455 -1.1175 0.6452 0.941 -0.1227 -0.098 -0.2845 0.5902 -0.8287 -0.2554 0.0321 -0.0025 0.5777 0.5432 0.8332 -0.224 1.6174 1.5558 1.5756 -0.2637 -1.1267 -0.1564 -1.1221 0.4229 -0.8986 -0.8865 0.0542 0.6328 1.6113 -0.2248 0.8024 0.7415 1.255 0.4665 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002D17100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.0452 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18059849627356479840 10616163 171 18339361971933650990 11370993 144 18411981338897966624 11405975 8 18412539908396053504 11552529 35 18128814325340065050 12107183 9 17978792307655228608 12119455 92 16773794775228906053 12251169 10 18408887360169032413 12633257 1 18201725037226707528 128620 24 14634869734767039016 13004483 165 17127585911699293591 13167823 11 18335701633289238858 13533116 47 18341885320584965023 13551218 46 18336547127286997499 13583140 156 17846209029470212112 13760787 19 18341614845689315020 14289901 80 18339077211359576736 14341114 176 18411989065676306304 14420673 8 18194125118873518178 15042514 8 18337678632843456211 15295992 7 17489581285764666424 17804303 29 18411141341778371353 17834074 16 18409728448415821698 1813 80 16950287299614305900 19050596 39 18336540608101323640 200 152 13767924620011938968 20281475 54 18334008428363791500 21065198 57 18413106173795474624 21403212 168 18193833739638315617 23402539 116 18201712982002756333 23503953 91 18411124836873206984 23559900 14 18128841697488305892 4214541 1 18411699876901187840 5104073 3 18411695509167076072 5706482 22 18413390921795389699 58051976 100 18409451397181352086 58807428 26 18264785276692297411 5924683 9 18059562650511183287 7097593 13 18337670922881281092 77779 3 18410856568773316128 90127 26 17489307538141301464 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 346.95 10.37 2.4 1.07 10.47 1.24 0.32 -1.03 -2.97 -0.58 -0.14 -0.1 -0.01 -0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 708.497 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 201.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 238 88 69 125 246 175 119 105 70 136 161 117 60 221 107 143 24 239 27 244 216 150 209 187 280 118 277 195 115 202 205 227 140 181 46 106 52 147 282 64 67 180 206 203 232 139 80 50 137 86 171 225 62 6 122 71 3 262 256 99 79 59 212 273 94 83 12 158 15 32 222 243 87 30 121 51 36 23 174 234 188 10 178 191 218 134 177 114 56 8 210 208 41 151 192 213 197 20 48 172 77 226 73 21 31 55 163 84 75 249 233 255 93 268 252 14 261 13 224 166 34 92 135 266 236 112 25 231 168 240 219 97 5 169 267 109 258 17 132 54 22 74 85 131 33 167 91 170 113 61 37 110 124 29 271 164 57 108 154 229 81 194 89 38 133 96 9 155 211 130 116 156 142 35 95 253 101 145 214 100 159 53 19 274 72 146 78 228 193 182 215 160 103 230 28 42 254 223 2 127 259 76 141 26 18 11 123 98 90 173 126 39 257 144 63 129 152 189 199 248 45 276 43 250 153 272 111 44 176 49 40 207 4 278 196 16 7 128 184 247 220 235 263 68 269 245 138 165 58 241 82 198 200 47 281 149 104 279 283 264 179 148 120 237 270 204 242 66 162 183 185 102 186 157 251 265 275 65 190 217 201 260 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.43 11 0.63 12 0.09 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.63 2 -0.57 3 -0.65 32 0.15 33 0.15 34 0.15 35 0.15 36 0.5 4 -0.57 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 hydrophobe 3 3 4 18 anion 6 12 13 14 15 16 17 rings 18 1 0 1 0 0 0 0 1 1