15602898 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 17 17 16 9 9 9 8 8 8 8 7 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 2 3 3 3 3 4 5 6 7 7 10 11 11 12 12 12 13 13 13 14 14 15 17 17 18 18 19 19 20 21 22 23 23 24 24 25 25 22 26 8 9 11 14 27 27 27 19 27 16 16 30 15 17 18 16 22 23 15 28 29 20 31 21 32 20 21 33 34 24 25 35 26 36 26 37 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 14 3 28 15 29 12 2 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 -1.6441 -6.3206 -1.7023 4.8211 6.7805 6.5304 5.6021 -2.2995 -1.571 -2.4844 -2.6325 1.8392 -3.7198 -0.1528 0.5208 -2.896 2.701 2.2419 4.3678 3.9652 3.5062 -3.2286 -4.9898 -4.0375 -5.7987 -5.3226 5.9238 0.2384 0.0827 -2.9593 2.4048 1.5899 4.6291 3.8134 -5.3743 -3.6679 -6.7984 1.9887 3.8607 -3.1521 2.4068 2.2729 1.5059 0.3679 -3.9169 -3.7653 -0.9462 -1.7115 -1.2131 0.3886 -2.6062 -1.767 -0.7933 -0.9262 -0.9681 -0.1496 -0.3946 -0.4364 1.6704 0.1439 2.7506 1.2241 2.5275 1.6384 -2.9559 -1.4746 -1.483 -1.1134 -1.1645 -0.1829 -0.244 -0.8661 3.768 1.0353 -1.0396 0.8511 0.2496 0.2094 -0.7487 1.2822 -0.4712 -0.8354 1.5632 -1.7851 0.4239 0.2848 -0.2821 -0.2652 0.5494 -0.6421 1.3434 -1.028 -0.2234 1.0894 -1.2822 -0.4305 0.206 -0.0779 0.5587 0.4167 0.0835 -1.2128 1.502 1.3718 2.3728 -1.8752 1.923 -2.3066 0.316 -0.188 0.9415 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00EE14D200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.9419 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.541 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10493431 412 18408888404367928655 10864689 126 18339365137229947212 11135609 187 18262504894256749621 11720765 8 17128174919567452342 12107183 9 18262786360369427018 12166972 35 11671481401580334857 12760667 363 9151174251301152619 12788726 201 17826537718572997407 12895836 83 18413387623028424123 12895837 130 18271246126664530060 13885169 86 18410581669165098161 13944108 23 17767689352066784345 14114211 80 18129387012527405825 14251764 38 18192996143717012948 14251764 75 18127698123944436305 14341114 328 17676778561322707027 14347329 18 18342170094555300650 14395042 24 18042415797800980339 14565420 104 18190746324056961035 14739800 52 18265033886631812016 14790565 3 18339364046308026425 14840074 17 17894638032380007877 14849402 71 17975414616177144571 15198563 99 17913759790077014199 15338160 23 18334863869864341659 16126227 98 18413393142161944553 1768 23 17604164709001422244 18393751 57 18187087213852946619 18608769 82 18341615971066069163 20691028 202 18411980239091511401 21302155 148 18335706039503957409 21365058 113 16834325940424638975 21401589 2 18334016077621691099 21585480 29 12687101477257061824 21756936 100 18412258445687546767 270888 7 18340205194109169457 2748736 6 18339351973075764545 3472631 163 18271524204506609005 44249763 50 17774149253762892818 5104073 3 17894905248534872346 5219985 13 18339923710663876135 5283173 99 18341613767631372858 5718773 13 8430303624562911457 57307002 182 16877955969941019021 57724786 102 18264764376817406554 636775 72 18270394031577390000 6712543 237 15430323495151278945 7288768 16 18186240615342574995 7808743 9 18411132554243765290 9849439 229 18338513028644747553 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 512.96 16.39 4.56 1.22 9.86 1.8 0.02 -20.34 -2.51 -3.62 -0.67 0.4 0.27 -0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1064.738 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 296.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 147 228 99 235 221 180 162 163 214 191 193 121 213 188 73 111 232 152 225 185 134 17 206 192 104 240 229 178 242 167 203 238 107 105 189 195 150 160 109 182 142 198 76 174 177 199 230 93 234 67 68 161 179 200 158 21 145 106 233 33 103 202 108 155 204 97 239 226 209 173 137 176 219 32 49 80 56 231 222 237 169 96 72 165 118 75 210 187 184 91 216 126 212 41 16 78 88 71 183 166 123 133 236 130 208 44 90 122 224 218 92 227 46 194 52 157 34 154 241 197 83 94 55 148 217 22 119 48 223 113 141 215 69 53 211 125 220 129 168 170 164 30 82 51 8 81 38 196 60 139 102 171 186 244 181 201 10 25 45 207 50 79 205 115 153 87 172 245 9 61 63 156 136 85 89 127 140 39 65 66 101 143 23 243 175 190 124 100 58 27 29 149 84 13 77 28 131 132 12 19 146 40 74 54 37 128 144 36 117 70 31 159 59 26 110 135 5 24 7 120 18 11 42 2 151 98 112 64 35 114 20 62 116 47 14 4 57 86 6 15 95 138 3 43 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.18 10 -0.57 11 -0.79 12 0.03 13 0.09 14 -0.17 15 -0.18 16 0.72 17 -0.15 18 -0.15 19 0.08 2 -0.18 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 0.18 27 1.3 28 0.15 29 0.15 3 1.45 30 0.42 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.34 5 -0.34 6 -0.34 7 -0.36 8 -0.65 9 -0.65 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 acceptor 1 11 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 12 17 18 19 20 21 rings 6 13 22 23 24 25 26 rings 27 0 0 0 1 1 0 0 1 2