56832449 -OEChem-04262415553D 65 69 0 1 0 0 0 0 0999 V2000 -2.5077 -4.1287 2.6321 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0256 0.2986 -2.0936 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9767 0.3047 -1.7941 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5599 0.6623 -0.3874 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3668 -0.8551 -0.2235 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3267 -0.9770 -0.9480 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2560 -0.5458 -1.9639 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7257 0.8516 -1.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9523 2.3226 -1.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0080 0.4648 -0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6671 2.8806 -0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3793 1.6946 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2947 0.3992 -0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2597 0.1947 0.2015 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5212 1.4731 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 1.7005 1.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -0.6154 -0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 -2.2336 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3633 2.4331 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9636 -1.5821 -0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6775 2.8879 2.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1575 0.6875 2.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3152 3.6207 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4596 -2.5293 1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4407 -3.2524 -0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8356 3.8480 1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9881 -0.1044 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1241 -1.2099 -2.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1894 0.1496 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8375 -3.8438 1.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8187 -4.5669 -0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5171 -4.8626 0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6489 0.4670 1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1195 1.0233 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5864 1.3340 1.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8003 1.6086 1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5989 0.2642 -2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6120 2.4115 -2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0295 2.8695 -1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9020 -0.4297 0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8026 0.2729 -1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9401 3.3062 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3658 3.6784 -0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4644 1.8387 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0399 1.5787 1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6696 0.7860 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8202 -0.0810 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7456 2.3084 -1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9797 -1.9213 0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9430 -2.4350 -1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0900 3.0810 3.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3759 0.9899 3.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2630 -0.2768 2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2105 0.5691 3.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4393 4.3683 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6984 -1.7930 1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0168 -3.0528 -1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3647 4.7722 1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8303 -1.8673 -2.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5885 -5.3573 -1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8156 -5.8852 0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7120 0.2476 1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0654 1.2431 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3651 1.8014 2.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5089 2.2867 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 13 2 0 0 0 0 3 17 2 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 46 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 20 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 28 2 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 23 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 26 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 26 2 0 0 0 0 23 55 1 0 0 0 0 24 30 1 0 0 0 0 24 56 1 0 0 0 0 25 31 2 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 27 33 2 0 0 0 0 28 59 1 0 0 0 0 29 34 2 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 33 35 1 0 0 0 0 33 62 1 0 0 0 0 34 36 1 0 0 0 0 34 63 1 0 0 0 0 35 36 2 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 M END > 56832449 > 1 > 2 190 35 363 79 174 188 58 175 84 193 325 296 290 314 210 266 315 332 291 341 362 194 234 186 307 73 317 161 87 23 103 63 337 159 54 239 286 348 86 192 150 287 268 358 94 323 240 356 9 212 142 248 184 219 131 242 76 164 320 322 151 146 292 282 98 257 129 308 217 328 176 281 335 236 106 31 60 247 265 333 299 104 119 213 298 113 360 163 277 24 353 270 85 180 99 118 288 102 256 92 241 11 89 75 352 39 139 196 3 124 313 156 183 182 158 345 147 344 105 205 130 334 157 260 80 78 294 368 329 177 127 262 71 74 171 350 126 311 153 112 300 96 107 47 199 178 359 289 297 82 365 33 215 295 108 179 166 136 269 309 149 154 249 72 264 279 330 121 272 169 125 115 42 305 88 321 133 258 223 132 22 233 168 220 69 273 37 137 56 280 218 232 70 170 43 30 144 244 226 187 209 342 48 340 50 148 28 21 319 303 326 367 93 346 237 254 302 46 349 228 152 45 357 324 34 214 230 338 304 211 195 271 55 36 276 128 109 202 62 306 167 57 231 5 331 100 227 135 293 64 191 267 206 224 207 51 32 261 251 77 278 200 361 208 275 145 97 27 245 117 7 343 253 339 250 160 246 274 68 25 66 316 1 122 140 10 44 229 95 327 351 301 8 53 216 172 252 198 91 222 49 59 15 123 26 143 263 90 116 243 185 65 141 67 138 310 41 369 238 4 52 38 355 165 16 318 259 197 101 173 364 336 155 18 162 111 61 120 20 284 40 283 110 14 17 366 347 221 6 235 13 81 285 225 181 29 189 12 134 201 114 203 312 19 354 83 204 255 > 46 1 -0.19 13 0.57 14 0.5 15 -0.14 16 -0.14 17 0.57 18 0.12 19 -0.15 2 -0.57 20 0.32 21 -0.15 22 0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.04 29 0.23 3 -0.57 30 0.19 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.73 46 0.37 48 0.15 5 -0.48 51 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.05 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.57 8 0.3 > 10 > 9 1 2 acceptor 1 3 acceptor 1 4 donor 3 6 7 28 cation 5 6 7 27 28 29 rings 5 8 9 10 11 12 rings 6 15 16 19 21 23 26 rings 6 18 24 25 30 31 32 rings 6 27 29 33 34 35 36 rings > 36 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 036331C100000002 > 112.286 > 45.781 > 102385 1 17903076977686938501 10305334 12 17474048528138561650 10675989 125 18124029035781637428 10906281 52 18272941535035014596 11421498 54 18123190096210668129 11578080 2 18119260703039801885 12035758 1 18337956791688300009 12293681 160 18200031729269582921 12788726 201 18200589190566504312 12857493 111 17981316000637226773 13149001 5 18340763853252982319 13692114 37 18337669841283031179 13726171 33 18192436492483507168 14020679 6 18340197579195288205 140371 6 18272943742769582376 14068700 675 12463566283504919746 14725015 67 18055904412754878368 14790565 3 18341044104275445785 15324884 4 17844815974366547222 15775530 1 17980760763965046957 19319366 153 18265885857667119239 21033648 29 18409730651359498268 21521721 280 18341898459406790833 3178227 256 18411429401899971425 4058900 60 18264209102170723977 437795 51 18272091578713902371 469060 322 17824279300198411186 70251023 43 17415850089180074230 > 701.93 12.04 5.57 2.14 0.4 5.86 -0.77 -8.28 3.71 -4.31 -2.38 0.46 0.29 3.17 > 1534.344 > 382.4 > 2 5 10 $$$$