18664816 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 51 52 53 54 55 56 57 58 59 60 61 62 8 8 8 8 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 14 15 15 16 16 16 18 19 20 20 20 22 22 23 23 24 24 25 25 27 27 28 29 29 30 30 31 31 32 32 34 34 34 17 22 56 21 26 34 26 33 62 14 17 40 16 21 44 18 19 45 12 49 50 12 13 35 36 17 37 15 19 21 22 38 18 23 20 26 39 25 43 24 41 42 46 47 27 48 29 30 28 51 28 52 53 31 54 32 55 33 57 33 58 59 60 61 2 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 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 12 10 11 17 37 1 1 14 7 22 21 38 2 1 16 8 20 26 39 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 51 52 53 54 55 56 57 58 59 60 61 62 0.4895 1.1559 0.6185 -4.0478 -4.1131 -5.467 1.3847 -1.5883 2.3418 3.0101 3.224 2.8964 3.1374 0.1277 4.1913 -2.171 1.4609 3.6656 2.0132 -2.1992 -0.2254 0.1732 5.5461 -3.0714 4.4303 -3.5438 6.323 5.7717 -2.533 -4.4149 -3.338 -5.2201 -4.6816 -5.3464 2.5403 4.2325 3.602 -0.6341 -1.5276 2.2384 -1.1778 -2.5345 1.0093 -2.2124 1.7046 0.4387 -0.7927 5.9915 3.9527 2.8853 4.0018 7.3686 6.3934 -1.4873 -4.8477 0.862 -2.9122 -6.2649 -6.0802 -5.3245 -5.6286 -6.3658 2.3648 -1.8232 -1.5907 -3.097 -2.0287 3.6871 0.5898 -0.9821 -0.6876 3.5428 2.3495 2.2374 1.0343 -0.0471 0.0956 -1.745 1.7657 -0.9752 0.5246 -0.935 -0.9692 -0.7949 0.0542 0.2995 -2.0899 -2.2994 -1.0546 -2.1089 1.5212 0.2162 2.6597 1.3545 2.5764 -3.6447 3.0599 2.7637 1.5465 0.7388 -2.6211 0.1153 -0.6338 -1.5719 0.9141 -0.4294 -1.2856 -0.1173 -1.2553 0.8668 3.9081 3.433 -2.9112 -1.0923 -2.9603 1.5992 -0.7261 -2.4864 3.6087 1.2766 -2.8414 -4.2814 -4.2551 3.4472 -1.0648 -3.8369 -0.7506 0.5729 -1.4625 1.0957 -2.2586 -1.1322 2.0628 -1.9643 0.1864 -1.3112 0.9099 -2.555 1.0917 -0.0528 -1.5236 1.8179 1.5179 1.2519 -1.3931 -3.8836 0.7071 1.2103 2.1801 -0.4101 1.0623 1.7875 0.8065 1.5756 0.7681 1.5373 1.1336 0.3238 0.6719 0.3154 -1.7872 -2.6296 0.1022 -2.538 1.5201 2.0813 1.6138 -1.7128 2.5705 -4.7014 -4.1161 0.1403 -1.8338 -2.9701 2.7445 0.7678 2.0526 0.5267 1.8996 -3.1898 0.454 1.8259 0.2074 -0.5657 1.1857 1.3799 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 011CCD7000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.9353 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.219 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 17841147745545744422 11595378 159 18269282429383754675 12107183 9 18262800657518613025 12156800 1 17103144494231558548 12422481 6 18201155447675872118 12597179 24 17346031161188075599 12633257 1 18409445843351048360 12788726 201 18124889095046861257 13103583 49 18408318865702618642 13533116 47 18043808912433086411 13726171 33 17700440214086952273 14675020 138 18124044421373370257 15064986 96 17346034447197630550 15219462 58 17899709143601053465 17974551 9 18336264630218509408 1813 80 15575004931340547736 19319366 153 17472138852488040636 20429585 67 15430336710896847654 21033648 29 18055929692911556553 21133410 230 16535959110139900274 21591331 117 17677056724964041442 22440779 20 16443622368510664724 23559900 14 17701285562803460175 3633792 109 17823400764696042671 3737641 26 17241882074258134522 3886686 26 18196094348135155851 404807 14 17534595180591119795 5081480 168 15647062563969598670 508706 21 17203330056618664669 77296 10 17895745322868419599 9981440 41 17060328583870116487 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 644.56 13.26 3.99 3.16 1.49 0.75 -3.58 -2.75 10.01 -4.11 -0.02 1.38 -0.63 -4.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1368.73 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 358.8 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 101 202 122 208 17 25 51 209 74 220 54 99 132 8 77 138 226 56 182 205 252 160 151 102 41 22 137 3 251 236 110 65 198 134 245 146 177 106 94 98 131 242 6 112 207 257 85 171 45 13 127 96 256 225 222 18 88 158 210 42 254 212 21 145 192 178 139 184 55 97 223 231 52 249 216 26 228 104 62 28 75 193 84 194 81 173 217 214 230 258 147 47 240 61 218 163 37 79 73 255 39 186 23 38 195 168 135 159 43 87 243 35 179 116 128 113 32 204 172 121 19 105 247 142 5 44 49 188 16 253 107 123 180 76 241 2 115 161 86 200 66 95 227 246 78 69 71 234 89 175 91 64 111 40 126 237 100 211 170 108 153 190 167 176 67 109 181 229 29 90 238 80 140 219 120 164 148 72 187 206 36 114 31 7 197 196 250 166 9 154 83 233 14 141 53 136 144 129 58 27 119 244 174 118 124 235 156 232 199 224 189 93 155 157 11 185 165 162 117 130 60 4 50 150 183 57 63 59 103 191 239 215 70 221 48 46 248 201 213 20 68 169 24 92 30 143 34 133 152 15 203 33 12 10 82 149 125 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.57 10 -0.99 11 0.18 12 0.33 13 -0.18 14 0.36 16 0.36 17 0.57 18 -0.15 19 -0.3 2 -0.68 20 0.14 21 0.57 22 0.28 23 -0.15 24 -0.14 25 -0.15 26 0.66 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 0.28 4 -0.43 40 0.37 43 0.15 44 0.37 45 0.27 48 0.15 49 0.36 5 -0.57 50 0.36 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.4 57 0.15 58 0.15 6 -0.53 62 0.45 7 -0.73 8 -0.73 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 1 9 cation 1 9 donor 5 9 13 15 18 19 rings 6 15 18 23 25 27 28 rings 6 24 29 30 31 32 33 rings 34 3 3 0 0 0 0 0 1 8