11958547 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 17 16 16 8 8 7 7 7 7 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 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 13 13 15 17 18 18 19 19 19 20 20 21 21 22 23 23 23 25 25 25 26 26 27 27 28 28 28 29 30 30 31 29 10 16 14 17 15 25 24 13 14 32 11 14 12 16 16 24 39 11 12 17 19 15 18 20 33 21 34 35 36 37 22 38 22 40 41 24 26 27 28 42 43 29 44 30 45 46 47 48 31 31 49 50 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 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 50 9.7618 1.548 -3.1329 -7.3125 4.5011 -4.6917 -2.3604 1.7569 3.8 0.1112 -1.2349 0.4188 -5.1722 -3.4178 -6.4726 2.4171 -1.4547 -4.3261 -0.5375 -6.9315 -4.785 -6.0877 6.1317 4.7483 -7.8166 7.1625 6.4274 -8.0786 8.4892 7.7541 8.7849 -5.4437 -0.7491 -3.3198 -1.158 -0.0101 -1.1892 -7.9465 4.0997 -4.1315 -6.4464 -8.7495 -7.0985 6.9398 5.6638 -7.1562 -8.7925 -8.4773 7.9855 9.8141 -1.1217 1.619 3.1332 0.2708 -1.6591 0.9811 0.6697 -0.6518 0.3438 0.8852 1.4655 -0.3098 -0.3454 1.441 -0.6695 0.2906 2.8267 -1.3162 -1.2441 -1.9775 -2.6243 -2.9548 -0.2844 -0.6056 0.0361 -0.7977 0.5385 1.3667 -0.4883 0.8478 0.3345 1.6627 3.6437 -1.0999 -1.7335 -2.0281 -0.724 -2.2488 1.2007 -3.3836 -3.9725 -0.5334 -0.5359 -1.4356 0.9302 1.9535 1.9592 1.2237 1.4811 0.5823 -1.4011 0.5652 0.3592 -0.2677 -0.8648 0.4709 0.2291 -0.6525 0.147 -0.0165 0.1324 -0.6325 0.6237 0.3521 0.25 -0.0536 0.1834 1.1505 -1.264 0.4048 1.3052 0.9323 0.0564 -0.2561 -1.5807 -0.7306 1.1433 -2.2534 -0.4309 1.443 0.656 0.4002 0.1233 1.492 -0.5067 -1.8176 -1.9732 0.1277 0.6017 1.7248 1.0567 -1.5076 -2.1815 -1.5832 1.8084 -2.3178 -1.6718 -3.2617 2.2945 0.9029 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B6791300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.4381 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18343861139592226064 10391435 84 18409725192361145675 11135926 11 18335703819797195251 11211813 128 17988928872728955726 11315181 36 18260553325109075721 12522641 126 18117566334743018836 12643181 29 18334293180743661395 12857493 111 18411699898229273345 13383668 251 16772644755017812384 1361 4 18336549301131468402 13740195 50 18341608249046758336 13811026 1 18411699910833378809 14068700 675 17967254234380882245 14251764 18 16558749035604298948 14461889 52 18413107256544023370 14849402 71 15625934404533616538 150020 25 18411979157202273368 15183329 4 11602811410961477797 15419008 47 18131348618307165304 15419008 91 18262219123426902429 15461852 350 17749109976563232012 15510794 2 18272089375722772586 18608769 82 18343302587300537938 19611394 137 18342182202131294666 20105231 36 17203335473595870278 20721686 56 18201443541234804703 21223535 225 14634858731324896439 21267235 1 18271812315803812500 21792961 116 17846221012908911554 23559900 14 18338232795510353665 249057 25 17822588148262232340 2747138 104 18343022199077186704 3383291 50 18336830883123763082 395649 100 18409728431473719213 3986486 107 18339906149640291445 4073 2 18269563740640128761 4280585 95 18260268568930578501 4625314 4 18261112989222650476 5047190 19 17459204026063690443 59682541 35 18130785690128584664 6009941 240 18040997358638697075 636775 8 18410023143381127230 9953998 17 18202291281990036785 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 615.87 31.04 2.63 1.36 36.68 0.34 -0.41 -10.23 -5.31 -5.33 0.65 -0.92 -0.14 3.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1303.342 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 348.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 152 94 101 258 116 161 175 72 177 104 171 100 183 250 138 86 123 112 210 53 242 189 240 68 186 222 209 62 226 118 107 228 251 221 102 195 57 249 157 105 77 180 91 154 64 163 190 204 113 58 213 168 205 46 201 95 124 167 223 153 199 192 215 87 235 227 252 162 217 160 55 81 61 229 164 130 232 159 47 117 245 90 238 26 70 243 43 247 212 206 65 40 52 225 42 239 218 27 89 148 150 202 28 230 193 63 97 181 257 255 156 22 211 187 69 259 203 219 35 198 197 207 75 144 169 36 51 139 155 194 179 29 165 122 141 56 136 237 73 109 50 143 129 196 145 241 111 106 114 200 96 231 191 133 115 172 48 66 208 38 137 220 188 140 176 120 34 149 234 182 85 59 127 236 233 23 166 41 33 45 216 142 185 93 244 248 79 44 103 88 174 31 98 8 71 178 13 173 67 214 82 84 78 37 158 24 108 92 74 128 254 83 146 17 224 99 132 135 110 246 256 126 76 21 151 19 184 30 121 119 39 16 147 80 25 131 9 125 134 18 253 54 11 14 49 6 15 20 4 60 5 10 2 170 3 7 12 32 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.18 10 0.04 11 0.23 12 0.05 13 0.1 14 0.46 15 0.08 16 0.44 17 -0.11 18 -0.15 19 0.18 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 0.09 24 0.54 25 0.28 26 -0.15 27 -0.15 29 0.18 3 -0.08 30 -0.15 31 -0.15 32 0.4 33 0.15 34 0.15 38 0.15 39 0.37 4 -0.36 40 0.15 41 0.15 44 0.15 45 0.15 49 0.15 5 -0.57 50 0.15 6 -0.58 7 -0.57 8 -0.57 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 4 acceptor 1 5 acceptor 1 6 donor 1 9 donor 3 6 7 14 cation 5 2 8 10 12 16 rings 5 3 7 11 14 17 rings 6 13 15 18 20 21 22 rings 6 23 26 27 29 30 31 rings 31 0 0 0 0 0 0 0 1 6