21777 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 17 7 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 11 3 5 18 4 6 15 7 16 17 8 19 20 21 22 23 9 10 11 24 25 12 26 13 27 28 29 14 30 14 31 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 3 2 4 6 15 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 6.8132 1.6796 0.365 -0.7375 2.74 0.2822 -2.1358 4.1069 -2.7375 -2.7914 5.2292 -4.0291 -4.083 -4.7017 0.2545 -0.6027 -0.6396 1.7513 2.7434 2.6399 -0.7106 0.5014 0.9456 4.1785 4.2185 -2.2207 -2.3233 5.1556 5.2083 -4.5108 -4.6075 -5.7075 0.1939 0.2002 0.0186 0.3243 -0.0223 -1.4087 0.2047 0.1708 1.3162 -1.0144 -0.0499 1.2058 -1.1247 -0.0145 0.7192 1.3389 -0.3425 1.1439 -1.0457 0.6659 -1.6311 -2.1525 -1.5823 1.1853 -0.5282 2.2701 -1.884 0.6538 -1.0683 2.07 -2.0745 -0.1004 0.0574 0.6062 -0.0164 1.0138 -0.3626 -0.5578 0.4565 0.2923 -0.1117 0.5229 -0.7145 -0.6268 0.0077 -0.5671 -0.8551 1.4138 1.882 0.9856 -0.7472 -1.2107 -0.9577 0.2167 -1.4103 0.7055 1.1313 -0.1649 0.9752 -1.549 -1.1139 -1.0749 0.0556 -0.968 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000551100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 20.3921 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10680689 15 18335145310169720379 11089746 13 17385443241780879620 11315181 36 18342742927080945576 11401426 45 17894631456942877852 12091667 2 18041001747862658384 12236239 1 17967249806638481578 13288520 33 18412545435860714007 14123238 8 15123791782219358348 1420 363 16988566814394725390 14251718 22 18412545427276028150 14350574 20 17203607116068249264 15048467 5 15936410039893468652 15242439 84 18342174470974019992 17834072 33 18040436620413565366 17834076 25 16153708725955757032 187816 3 17346599673087254522 19489759 90 18259703397908937176 200 152 16845574201288041827 20300324 65 18260548926835704621 20645477 56 18261674779782925517 20645477 70 17987805103606043846 23402539 116 18040713671041237404 23557571 272 18412549777746018589 23559900 14 18340198678480374912 23590187 156 18411416228707649690 300161 21 17458620116880080848 351380 180 18187083962172358548 3545911 37 18260830388647691705 42788 4 18260830406339283260 4463277 17 7853570215256531942 542803 24 17022624178385501068 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 285 13.62 1.17 0.87 20.5 0.08 -0.03 -1.12 2 -1.29 0.11 -0.08 -0.01 0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 554.151 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 172.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 80 190 91 131 24 37 58 68 194 121 115 154 10 112 243 5 22 119 69 98 207 189 133 18 221 163 20 12 101 29 102 93 76 233 129 31 120 150 146 236 117 41 135 208 222 162 200 57 174 13 87 81 118 210 21 33 229 151 6 206 139 47 50 109 140 212 40 217 197 218 43 188 198 142 97 204 130 28 153 48 196 180 114 38 132 51 125 70 148 143 149 53 39 44 25 1 100 155 110 205 216 137 230 17 79 126 168 209 105 128 86 73 248 85 215 60 46 158 226 192 55 14 104 75 34 160 165 136 83 3 220 49 164 9 159 92 59 65 224 138 99 19 147 56 103 219 106 30 45 15 171 182 173 62 107 78 232 66 177 195 52 8 250 89 32 252 186 4 172 42 108 199 7 94 231 141 167 234 61 244 225 184 77 185 35 193 36 116 187 84 23 211 96 64 223 170 213 90 88 16 169 27 63 214 239 82 54 123 26 227 178 127 191 145 203 247 240 134 157 144 11 161 251 228 122 156 175 71 237 179 181 176 183 72 245 241 242 201 202 74 152 238 124 67 111 95 113 253 235 254 166 249 246 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.29 10 -0.15 11 0.29 12 -0.15 13 -0.15 14 -0.15 18 0.36 2 -0.9 26 0.15 27 0.15 3 0.27 30 0.15 31 0.15 32 0.15 4 0.14 5 0.27 7 -0.14 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 2 cation 1 2 donor 6 7 9 10 12 13 14 rings 14 1 0 1 0 0 0 0 1 1