60216092 -OEChem-04162400003D 60 63 0 1 0 0 0 0 0999 V2000 -1.5757 -1.7432 1.9187 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 -1.1329 3.0956 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1423 1.5618 0.6656 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 -0.8576 -0.2205 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8825 -1.8200 0.9337 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7367 0.1835 1.8573 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4915 2.1303 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2213 2.8750 -1.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7836 3.0751 0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7795 1.4821 -0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4854 3.5768 -1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 3.7765 1.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 4.5084 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2287 0.3015 -0.0087 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6875 -0.0413 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1357 -1.7911 0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6755 0.5714 0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0420 -0.9701 -1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2393 -2.9108 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0711 -3.0301 1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0183 0.2555 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3845 -1.2862 -1.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3727 -0.6734 -0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5933 -1.5552 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9429 -0.9483 2.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3756 -0.3993 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5364 -2.4254 -1.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4653 0.5416 0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0815 -0.1168 -1.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2397 -2.1453 -2.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0112 -0.9924 -2.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1939 1.3471 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 3.6170 -1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4898 2.1727 -2.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2244 2.5267 1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5169 3.8336 0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5701 2.2425 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6406 1.1227 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2236 2.8272 -0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9311 4.1487 -1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2268 4.4875 2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1622 3.0370 1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1289 4.9411 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5683 5.3422 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1256 0.5723 1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 -1.0064 -1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4124 1.2985 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2970 -1.4518 -1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0768 -2.8075 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8078 -3.8411 0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6541 -3.8974 0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8428 -3.2213 2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7877 0.7332 0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6612 -2.0065 -2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4181 -0.9187 -0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9747 -3.3534 -1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7848 0.8214 2.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6890 0.7795 -1.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1870 -2.8335 -3.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5576 -0.7765 -3.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 25 2 0 0 0 0 3 28 2 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 4 46 1 0 0 0 0 5 20 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 25 1 0 0 0 0 6 28 1 0 0 0 0 6 57 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 18 22 2 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 23 2 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 30 1 0 0 0 0 27 56 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 30 31 2 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 M END > 60216092 > 1 > 1 172 183 200 36 131 313 18 260 122 236 124 273 263 136 68 175 307 234 186 8 305 102 270 286 144 89 212 322 197 299 145 188 45 220 192 171 288 150 272 215 48 53 7 54 101 100 97 85 112 180 51 289 315 166 96 92 245 250 213 309 24 119 242 31 64 324 42 99 170 5 228 331 128 94 9 246 21 127 121 80 79 35 316 233 114 251 159 2 129 229 105 181 25 158 209 198 146 208 61 214 111 116 71 107 190 139 232 34 326 306 177 56 20 308 226 293 28 23 29 329 312 67 187 167 165 164 3 66 254 70 10 314 160 152 52 224 13 191 243 310 117 82 240 4 262 104 140 11 162 43 303 78 193 257 46 138 264 301 259 298 87 321 319 84 296 295 199 44 19 109 120 17 290 63 222 189 328 282 15 206 83 284 304 149 135 332 153 156 182 218 12 294 327 91 174 255 108 163 141 265 237 317 142 90 287 6 69 77 88 323 60 115 217 38 196 207 134 106 16 266 126 281 39 95 279 275 103 75 227 244 285 32 219 297 113 247 81 130 325 302 258 268 169 62 76 49 59 22 248 210 201 161 269 239 204 143 225 202 252 194 50 185 57 318 86 211 241 223 118 132 235 154 40 133 74 37 195 216 176 274 231 27 283 278 300 256 110 148 98 203 291 47 26 123 147 125 178 151 55 267 271 184 276 41 280 311 58 72 14 205 157 249 253 73 230 292 65 320 30 261 168 238 33 155 93 137 221 277 330 179 173 > 35 1 -0.57 14 0.44 15 -0.14 16 0.57 17 -0.15 18 -0.15 19 0.06 2 -0.57 20 0.3 21 -0.15 22 -0.15 23 -0.15 24 0.12 25 0.69 26 0.09 27 -0.15 28 0.54 29 -0.15 3 -0.57 30 -0.15 31 -0.15 4 -0.73 46 0.37 47 0.15 48 0.15 5 -0.48 53 0.15 54 0.15 55 0.15 56 0.15 57 0.37 58 0.15 59 0.15 6 -0.49 60 0.15 > 9.2 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 donor 6 15 17 18 21 22 23 rings 6 24 26 27 29 30 31 rings 6 5 6 24 25 26 28 rings 6 7 8 9 11 12 13 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 0396D31C00000001 > 69.3015 > 45.697 > 10369192 42 16771511158708936698 10498660 4 18264206915731423653 11828532 37 18261682574558178851 12156800 1 12695140861660922088 12166972 35 17168133486833566386 12788726 201 18264217902247503029 13009979 54 17681823008611943042 13140716 1 18044652246473115345 1361 2 18201720690915398959 14955137 171 18269858457860758635 15003188 3 18412262869403387864 15210252 30 18334304158057714188 15324884 4 17911822459310402214 15664445 248 18412824698613178376 17492 54 17894925043806718708 1813 80 18340762668242928573 19319366 153 17385433345796506618 20775438 99 17910656980826669487 21860390 5 18342176725605017036 23559900 14 17917991694383237847 2818148 4 17835813992684362602 35225 105 17690000037822179116 394071 54 18341611555612731553 437795 51 18043273390615213769 484985 159 15833431752226244102 5081480 168 17770539496663937342 513532 50 18343862225728698518 5265222 85 17037278739907783500 70251023 43 18126855897357304919 > 605.41 10.18 4.66 2.24 15.19 5.14 -0.24 -4.06 4.06 -2.76 -0.09 -2.31 -1.05 0.42 > 1291.571 > 331.4 > 2 5 10 $$$$