124137 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 17 17 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 17 17 18 19 19 20 20 20 21 22 23 23 23 24 24 25 25 26 26 27 28 28 18 27 14 15 11 36 12 37 13 38 16 44 16 14 17 35 29 48 49 12 13 30 14 31 15 32 33 16 34 18 19 21 22 39 21 22 23 40 41 24 42 43 25 26 27 45 28 46 29 29 47 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 11 4 13 12 30 2 1 12 5 14 11 31 2 1 13 6 11 15 32 1 1 14 3 9 12 33 1 1 15 3 13 16 34 1 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 -0.1968 -6.8411 2.7719 6.5868 4.3692 6.1487 4.2816 2.5578 1.7997 -6.78 5.381 4.2165 5.1702 2.8741 3.7726 3.4483 0.4995 -0.5279 0.17 -2.1317 -1.8296 -1.1318 -3.5233 -4.3926 -5.1284 -4.4288 -5.9284 -5.2287 -5.9786 5.5293 4.271 5.3333 2.8253 3.6405 1.9823 7.3273 4.2982 7.0186 0.8994 -2.6108 -1.3542 -3.5017 -4.0023 4.0858 -5.0855 -3.8492 -5.2583 -7.329 -6.8026 -3.2836 -0.0527 0.6121 -0.917 -2.6343 1.768 3.7433 3.0022 -1.5146 2.657 -0.4708 -1.3389 1.0001 -0.7363 1.4563 2.7905 -1.4944 -2.2644 -0.6816 -1.41 -2.2224 -0.6396 -1.3644 -0.3 -0.6179 0.9641 0.3621 1.9442 1.6432 -0.5911 -1.4586 1.1557 -0.7713 1.5196 -2.0517 -0.4435 -2.5445 1.5518 -0.0484 -2.8228 -0.0004 -1.213 -2.3466 4.6276 -1.6183 1.2079 2.9382 2.4565 3.5803 -1.9221 -2.2011 -0.3334 -0.4463 0.2778 0.5206 0.1206 -1.1737 -0.4567 -0.8163 0.1773 -0.3009 -0.179 0.1208 0.2258 -0.3639 0.0166 -0.5672 1.1196 1.0249 -0.0679 1.6186 1.5591 0.9202 -0.2068 1.4798 -0.7942 0.8925 -0.2447 1.2582 -1.39 -1.2533 1.217 1.3129 -1.2973 -0.0315 1.2434 0.1449 1.6156 -0.5288 2.4691 2.6474 1.4411 -0.2562 -0.6297 2.3653 1.3316 -1.6417 -0.4047 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001E4E900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.8477 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.361 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10763959 59 18333736801436075220 10811444 77 18411136922468261149 11089746 13 18334575737240000611 12422481 6 17967818275076635869 12596602 18 13334751132081459973 12633257 1 15719674384640016850 13583140 156 18187376444855317963 13878862 14 18335124415333355532 13941219 33 9295294954621451215 14117953 113 18271529694166111270 14251764 30 9871746893235134991 14251764 38 18411709759510484513 14556957 393 17274829017530932897 14739800 52 17822561734207580521 14767858 380 17561078120931619239 15142383 8 18113051632893245250 15183329 4 18410855430089862275 15238133 3 17894923948948526902 15461852 350 16415479355354933390 15510800 12 13182436925354538845 17780758 139 11530485519877174775 17844677 252 18263095451247086603 18335252 114 18337102372005338095 20511986 3 18059567040500405738 20715895 44 18340772554698481449 21033648 144 18333731321453321087 21033648 29 16588020178867884239 21033650 10 15409244796247173546 21298829 104 18341617031717249984 21859007 373 18335978688702851956 22122407 14 18335991904026695043 22950370 63 7853568002868514947 23559900 14 18410300194251652394 2838139 119 18408603648062681357 314194 84 8213851544941240715 33382 64 10159699096765499327 3737641 26 9871753481635884733 4017518 198 17418103088144658798 4144715 1 18042138694003939346 46939830 39 17604162474991363268 57724786 102 17387419149985772660 6371009 1 18272368633489180248 6371380 46 18186241723681611770 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 555.37 18.19 3.62 1.48 5.54 1.45 0.21 10.95 3.94 -2.58 1.13 2.41 -0.4 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1174.064 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 311.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 96 274 107 251 18 91 188 258 78 99 81 165 231 134 20 167 98 111 102 276 9 136 89 123 245 156 141 162 43 138 154 247 160 260 224 137 170 203 269 6 175 178 26 128 62 130 267 163 177 37 75 152 139 8 275 142 49 254 110 157 241 192 53 120 124 219 125 40 24 277 126 127 196 199 31 54 257 238 65 206 86 33 117 114 208 21 252 66 190 133 23 144 95 149 159 93 183 158 83 122 92 235 22 176 248 94 147 210 180 104 74 13 212 186 181 211 218 105 115 72 166 228 39 240 109 5 195 42 15 215 97 217 200 60 255 185 12 227 239 3 263 262 271 226 232 129 28 161 58 84 205 140 87 174 148 202 47 76 189 36 121 118 155 85 25 50 145 220 201 233 209 204 17 82 143 256 249 52 14 41 131 73 229 19 70 223 10 213 242 71 16 216 11 221 132 151 169 27 103 69 2 184 32 191 77 234 244 150 193 101 80 168 270 48 57 164 44 225 38 266 153 88 79 7 119 253 237 63 4 179 273 59 51 56 172 34 108 61 173 55 246 243 182 29 106 207 113 214 259 197 264 45 261 35 68 100 112 146 194 116 268 230 250 30 187 236 90 67 64 198 46 135 222 171 272 265 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 42 1 -0.18 10 -0.9 11 0.28 12 0.28 13 0.28 14 0.65 15 0.34 16 0.66 17 0.1 18 0.18 19 -0.15 2 -0.18 20 -0.14 21 -0.15 22 -0.15 23 0.29 24 -0.14 25 -0.15 26 -0.15 27 0.18 28 -0.15 29 0.1 3 -0.56 35 0.4 36 0.4 37 0.4 38 0.4 39 0.15 4 -0.68 40 0.15 41 0.15 44 0.5 45 0.15 46 0.15 47 0.15 48 0.4 49 0.4 5 -0.68 6 -0.68 7 -0.65 8 -0.57 9 -0.87 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 17 1 10 cation 1 10 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 3 7 8 16 anion 6 17 18 19 20 21 22 rings 6 24 25 26 27 28 29 rings 6 3 11 12 13 14 15 rings 29 5 5 0 0 0 0 0 1 1