3174831 -OEChem-04262410573D 74 78 0 1 0 0 0 0 0999 V2000 -1.5130 0.0843 -1.8418 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2898 1.8964 -1.4349 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0584 -2.3757 1.9745 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0869 -1.8920 3.1823 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8965 -3.0564 0.4310 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3739 -2.0271 -0.2955 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8205 0.2282 -2.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5870 2.1859 -0.0706 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1122 2.1284 0.5853 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 0.9534 0.5997 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 3.2009 0.2619 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0647 2.7167 0.0444 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0189 -1.0512 -2.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2099 -1.0044 -3.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1850 -2.1690 -1.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5508 -0.9349 -2.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5276 -2.0976 -0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6974 -2.0634 -1.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5669 0.6930 -1.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6315 2.0854 -1.0556 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4892 3.1577 -2.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0260 2.4150 1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 2.0876 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8700 1.2856 1.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6878 2.2349 0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4732 -0.0350 1.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0535 1.5677 2.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2815 -1.0386 2.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4398 -0.7625 2.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8539 0.5326 3.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2060 -2.9102 2.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9770 1.3726 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1032 0.4978 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9562 -0.8704 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 1.0144 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0523 -1.7221 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4428 0.1626 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2956 -1.2056 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5355 -3.8655 -0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6084 -1.4196 -0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1160 -1.2629 -3.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1196 -0.1453 -4.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1969 -1.9051 -4.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3700 -2.1403 -0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1148 -3.1381 -2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3664 -0.9933 -3.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6539 0.0314 -2.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5579 -1.2049 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6323 -2.9642 -0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7580 -3.0230 -2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6366 -1.9436 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6389 0.7851 -1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6065 2.2248 -0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5921 3.0205 -2.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3453 3.1327 -2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4425 4.1559 -1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2453 2.6006 2.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 3.3411 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 1.4443 1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5647 3.2270 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5572 -0.2820 1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3587 2.5967 2.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7672 0.7458 3.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7693 -3.5477 1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8546 -3.5256 3.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9991 -1.3006 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4912 2.0762 -0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3772 0.6333 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4571 -4.9022 -0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3010 -3.8090 -1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5659 -3.5539 -1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5480 -0.9639 -1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9596 -0.7148 0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3549 -2.2184 -0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 23 2 0 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 4 29 1 0 0 0 0 4 31 1 0 0 0 0 5 36 1 0 0 0 0 5 39 1 0 0 0 0 6 38 1 0 0 0 0 6 40 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 7 52 1 0 0 0 0 8 20 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 32 2 0 0 0 0 11 12 2 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 24 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 27 30 2 0 0 0 0 27 62 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 66 1 0 0 0 0 35 37 2 0 0 0 0 35 67 1 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 37 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 M END > 3174831 > 1.2 > 1 156 186 335 282 254 166 243 18 313 210 311 274 248 96 230 53 37 353 106 347 136 30 57 261 6 221 40 292 33 279 140 251 247 80 280 109 314 228 338 47 354 82 229 188 296 267 26 54 277 312 289 177 241 20 270 330 112 258 29 135 153 304 171 207 25 48 89 288 122 294 55 79 203 307 143 324 322 235 31 85 215 73 38 298 130 132 321 137 342 295 310 189 87 23 94 64 114 36 13 50 232 28 283 104 133 216 146 237 334 300 128 180 32 325 240 317 290 315 253 138 220 173 4 131 91 102 201 172 323 308 118 144 70 15 285 162 35 158 331 343 211 12 92 59 14 160 157 309 293 139 127 281 346 42 129 226 306 24 151 242 107 76 194 3 161 84 39 58 150 299 117 66 75 200 273 22 34 155 83 181 103 219 51 175 126 355 72 187 105 176 336 327 305 179 77 318 319 145 19 113 344 328 108 333 222 246 123 349 71 45 272 60 99 351 276 41 213 195 291 10 174 149 17 287 238 264 74 110 115 154 21 348 67 164 148 8 43 81 63 27 100 163 224 244 263 49 255 125 46 98 269 5 95 101 116 352 2 16 350 97 332 208 56 339 134 61 239 190 124 303 227 52 182 184 329 7 275 65 205 302 199 340 167 11 165 225 191 120 159 233 93 152 249 193 245 111 170 236 196 202 320 147 218 183 234 250 278 337 326 223 297 185 62 214 198 341 345 168 316 178 265 44 284 259 90 197 212 301 231 266 192 268 9 86 142 121 88 204 260 206 209 257 271 252 69 119 286 78 169 217 262 256 68 141 > 41 1 -0.57 10 -0.71 11 -0.42 12 -0.23 13 0.3 19 0.57 2 -0.57 20 0.36 22 0.44 23 0.57 24 -0.14 25 0.32 26 -0.15 27 -0.15 28 0.08 29 0.08 3 -0.36 30 -0.15 31 0.56 32 0.46 33 0.05 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 0.08 39 0.28 4 -0.36 40 0.28 5 -0.36 52 0.37 6 -0.36 61 0.15 62 0.15 63 0.15 66 0.15 67 0.15 68 0.15 7 -0.73 8 -0.66 9 0.58 > 13.8 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 10 12 32 cation 5 3 4 28 29 31 rings 5 9 10 11 12 32 rings 6 13 14 15 16 17 18 rings 6 24 26 27 28 29 30 rings 6 33 34 35 36 37 38 rings > 40 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 003071AF00000001 > 110.9216 > 66.147 > 11227688 84 18336541621397087976 12120059 20 18410846652289896578 12633046 712 18190187960891936145 12717326 150 18198904712513709134 13383661 66 17902791096042458739 13553639 21 18124599678898465726 1361 87 17894909667464901370 13690498 29 17530693091143784976 13782708 43 18113903754426286840 14068700 675 16701164447982214031 15064986 266 18187366527754621877 15328684 2 16845300483375747762 15361156 5 18334013852554942508 15510800 12 18261105305615569106 16067689 68 16845297124896458598 18603816 31 18272368651238559849 19303781 99 17975136445058964726 19841028 212 18200863088930546350 24893992 56 16485001613883893047 25269216 80 15068630417197883834 437795 70 16734653407828268835 484985 159 17774997990877314933 5080951 261 15985102999257220841 5104073 3 16487250006865216104 563151 40 17823960261939130237 58260988 647 18195236935951024351 5937810 71 11963392951552610890 > 758.08 22.94 4.03 3.48 49.82 0.48 -0.94 20.09 2.54 1.02 0.35 -11.05 1.15 -2.28 > 1629.178 > 417.4 > 2 5 10 $$$$