69646921 -OEChem-04252408573D 35 36 0 0 0 0 0 0 0999 V2000 3.5684 2.4942 -1.5227 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2907 2.7664 0.4363 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8115 2.3288 0.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5581 1.1583 0.4630 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0590 -2.7744 0.8772 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8435 -2.1759 -1.8198 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4752 -0.1604 2.2926 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 -0.6965 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8703 -0.4506 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7956 0.4048 -0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5801 -1.0179 -0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9572 -1.7778 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9694 0.9007 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0939 -0.7795 0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0081 -1.2573 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4828 -1.0700 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7485 1.4233 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2064 1.4453 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7449 -1.6991 -0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8742 1.3403 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0469 0.2389 0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3442 0.6386 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2451 -0.7127 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4811 -0.5675 1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9278 0.4894 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5513 -1.4428 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0887 1.5394 -0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2471 -1.6288 1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9468 -2.3124 -0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9191 0.1618 1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1235 -1.3525 -0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7364 2.3820 -2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4059 3.1655 0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5176 2.1013 0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2276 0.4541 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 32 1 0 0 0 0 2 18 1 0 0 0 0 2 33 1 0 0 0 0 3 20 1 0 0 0 0 3 34 1 0 0 0 0 4 22 1 0 0 0 0 4 35 1 0 0 0 0 5 12 2 0 0 0 0 6 19 2 0 0 0 0 7 24 3 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 17 1 0 0 0 0 10 25 1 0 0 0 0 11 16 2 3 0 0 0 11 26 1 0 0 0 0 12 19 1 0 0 0 0 13 18 1 0 0 0 0 13 27 1 0 0 0 0 14 21 2 0 0 0 0 14 28 1 0 0 0 0 15 23 2 0 0 0 0 15 29 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 17 20 2 0 0 0 0 18 22 2 0 0 0 0 20 21 1 0 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 23 31 1 0 0 0 0 M END > 69646921 > 0.8 > 1 241 125 299 177 12 212 273 111 189 261 114 284 105 230 155 158 17 132 166 65 30 222 39 217 219 293 11 186 151 146 283 107 86 33 232 220 179 211 247 157 195 210 70 184 295 297 240 144 270 287 251 264 74 263 15 19 147 106 165 108 23 290 174 169 224 122 113 281 71 52 223 286 137 59 143 271 296 256 176 282 78 68 268 36 163 235 126 34 55 288 14 110 18 38 285 266 118 82 140 234 37 142 44 93 255 249 88 204 236 46 154 262 243 77 258 148 133 43 209 178 274 182 99 56 13 275 119 83 9 135 35 267 172 45 200 127 53 49 80 31 95 168 170 145 289 48 156 10 265 104 16 294 160 252 233 141 5 259 91 128 280 2 279 20 25 164 96 278 198 206 139 248 29 244 207 42 292 40 237 27 218 185 24 257 6 66 90 190 102 187 7 208 253 136 246 242 260 138 192 61 62 60 188 276 180 94 112 100 199 216 197 69 98 277 79 51 213 227 8 269 4 159 117 134 225 196 238 272 109 57 205 123 41 116 58 203 54 73 67 231 130 81 152 226 50 254 239 32 298 21 245 201 250 191 97 171 194 26 150 129 291 162 214 173 63 92 22 121 103 28 215 120 167 149 72 75 193 3 101 181 229 89 47 131 153 228 161 84 175 202 85 87 221 64 115 124 183 76 > 35 1 -0.53 10 -0.15 11 -0.18 12 0.48 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 0.08 18 0.08 19 0.56 2 -0.53 20 0.08 21 -0.15 22 0.08 23 -0.15 24 0.49 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.45 33 0.45 34 0.45 35 0.45 4 -0.53 5 -0.57 6 -0.57 7 -0.56 8 0.09 9 0.03 > 4 > 9 1 1 donor 1 2 donor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 8 10 14 17 20 21 rings 6 9 13 15 18 22 23 rings > 24 > 0 > 0 > 0 > 1 > 0 > 1 > 344 > 0426BA4900000001 > 61.8702 > 45.682 > 10498660 4 17489590073547360970 10554248 39 17771898343334421205 10595046 47 18411132541881141675 11796584 16 7997965804123942057 12107183 9 17689149016075104923 12166972 35 18413387618897032576 12236239 1 18343015618923479614 12293681 160 17275108353349990842 12516196 113 11530481138282630238 12596602 18 17822006523695373785 12633257 1 16371004169898278436 12788726 201 17274827913133292689 12895836 83 17845931947901945804 12969540 114 16128367177621610847 13785724 45 17906728104032741298 14251764 75 17752781387580911260 14341114 328 18334853922318962375 14576447 43 10375878489477166236 14849402 71 18186801371020823122 15142526 21 18115586088156115210 15188451 53 15357985615905254323 15475509 8 14404917877339762659 15961568 22 18409732850256640853 1601671 61 17775281647264648299 17349148 13 12901549027195707267 17844677 252 18268154158560220439 17959699 21 18343581832830259642 19377110 9 18335984250838559139 20715895 44 17908416957813029657 21033648 144 17677324064744354620 21641784 216 17131841919515509969 23559900 14 17629485185730622943 245318 6 17534076429956108116 2838139 119 18410848880581539236 3472631 163 18059292179588753652 38570 142 17678477457401945868 4325135 7 18410289229452982607 4340502 62 17749112175528764267 4409770 3 15962600041869492478 465052 167 11025803071955521377 474 4 18186521024765904118 5104073 3 18040997358100549587 7808743 9 18200869681515461142 7970288 3 8934462713012352240 8272917 22 18334574621076160698 960060 61 12031785889981923554 > 453.71 13.82 2.53 1.28 5.97 0.52 -0.19 8.84 -1.17 -1.14 0.38 -0.59 -0.19 -1.35 > 987.44 > 244.1 > 2 5 10 $$$$