439306 -OEChem-06191322093D 66 68 0 1 0 0 0 0 0999 V2000 2.7173 -0.7033 0.2019 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3109 -1.4629 -0.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8303 0.7895 0.2677 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8712 0.9951 -0.9832 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9027 1.4724 0.2904 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8305 1.4757 -0.4085 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7923 -3.1925 -0.9400 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5754 -1.0834 1.5711 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 -2.3448 0.0661 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0940 2.0568 -2.0067 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0368 -0.6005 1.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9917 1.9721 1.8694 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6331 0.8618 -1.9845 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3814 -3.8776 -0.8109 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6930 0.0538 1.7853 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9801 3.5619 -0.7184 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 -0.8519 -0.4676 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4735 0.1799 0.0717 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9655 -2.2768 -0.2265 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9522 -0.1250 -0.3878 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4831 -2.4318 -0.6957 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1899 0.5695 -0.1152 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7656 -0.4052 -0.7183 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9894 0.2105 1.1388 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1161 -0.9684 -0.2729 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7401 1.8417 -0.7571 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6802 -0.2028 0.9222 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6580 1.3036 0.6552 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4980 0.2209 0.8571 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2795 1.7587 0.1575 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2557 1.7676 -0.9492 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0412 -3.8110 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3197 0.0208 2.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2781 3.2255 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5721 -0.6882 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5266 0.2215 1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0533 -2.5175 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0462 0.0273 -1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5635 -2.2895 -1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2616 -0.2473 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5564 -0.8960 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7447 0.9174 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8320 -0.8992 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4929 2.6915 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1381 -0.4543 1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4304 1.5587 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7668 -0.5807 0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5244 1.6372 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6044 2.7569 -1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0461 -3.9757 0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4670 -4.6063 -0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8002 1.4572 -1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7201 -2.9872 -1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0956 -0.9398 2.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1342 0.8291 2.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9753 3.3934 -1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5426 3.8815 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8011 -1.7205 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6182 -2.8043 -0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4611 2.8717 -2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5414 -0.3991 0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2930 1.7818 2.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4790 1.1757 -2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7184 -4.7604 -0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1969 -0.0722 2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0023 4.4969 -0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 23 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 20 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 30 1 0 0 0 0 5 29 1 0 0 0 0 5 31 1 0 0 0 0 6 18 1 0 0 0 0 6 52 1 0 0 0 0 7 19 1 0 0 0 0 7 53 1 0 0 0 0 8 24 1 0 0 0 0 8 58 1 0 0 0 0 9 25 1 0 0 0 0 9 59 1 0 0 0 0 10 26 1 0 0 0 0 10 60 1 0 0 0 0 11 27 1 0 0 0 0 11 61 1 0 0 0 0 12 28 1 0 0 0 0 12 62 1 0 0 0 0 13 31 1 0 0 0 0 13 63 1 0 0 0 0 14 32 1 0 0 0 0 14 64 1 0 0 0 0 15 33 1 0 0 0 0 15 65 1 0 0 0 0 16 34 1 0 0 0 0 16 66 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 32 1 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 29 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 31 1 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 30 1 0 0 0 0 28 46 1 0 0 0 0 29 33 1 0 0 0 0 29 47 1 0 0 0 0 30 34 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > 439306 > 1 > 1 171 13 331 82 205 112 250 169 282 172 145 229 236 255 226 304 130 105 192 73 270 235 194 63 174 152 149 316 302 188 245 340 77 228 225 258 186 48 257 153 232 328 80 296 190 211 86 62 101 268 315 337 150 157 199 167 120 79 305 28 58 156 90 162 319 137 208 141 291 116 206 241 284 198 231 321 277 84 135 89 176 292 66 43 177 213 290 50 207 57 260 276 299 52 289 26 240 68 214 46 110 10 294 56 297 74 244 262 215 165 333 246 129 125 69 308 93 155 20 161 173 22 70 42 253 265 204 31 212 109 119 217 59 251 179 269 219 233 127 51 339 11 83 223 75 14 266 264 326 36 336 44 64 2 60 100 117 184 114 278 67 53 158 230 104 32 49 183 306 224 55 323 187 313 281 280 273 37 118 107 243 216 91 181 227 87 218 248 191 124 7 23 159 27 16 96 154 201 78 195 185 320 25 180 54 327 197 121 307 34 61 322 85 71 144 314 237 166 6 30 259 138 45 170 9 133 103 4 238 286 151 338 267 249 318 334 146 128 163 21 221 115 200 330 76 300 88 193 97 301 312 256 33 168 136 160 126 324 310 298 189 108 131 261 24 8 234 143 274 140 47 209 247 252 303 283 102 178 325 203 272 122 222 309 287 18 40 134 142 242 175 17 38 92 317 41 35 202 271 293 98 106 81 220 29 132 285 341 113 295 123 332 148 3 239 263 65 311 288 329 95 279 99 210 5 94 12 254 196 139 164 72 335 275 39 15 111 19 182 147 > 45 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.68 16 -0.68 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.56 21 0.28 22 0.28 23 0.56 24 0.28 25 0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.56 32 0.28 33 0.28 34 0.28 4 -0.56 5 -0.56 52 0.4 53 0.4 58 0.4 59 0.4 6 -0.68 60 0.4 61 0.4 62 0.4 63 0.4 64 0.4 65 0.4 66 0.4 7 -0.68 8 -0.68 9 -0.68 > 10.6 > 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 15 donor 1 16 acceptor 1 16 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 17 18 19 20 21 rings 6 4 23 25 27 28 30 rings 6 5 22 24 26 29 31 rings > 34 > 12 > 3 > 0 > 0 > 0 > 1 > 1 > 0006B40A00000001 > 102.0006 > 152.474 > 10 15 18187368748273318984 10319926 262 17458347428995254577 11578080 2 17773587420511349872 11646440 116 18343866597915969184 12107183 9 18337379471349507498 12128747 34 17023461928387972443 12236239 1 16988276487184540589 12422481 6 18040434416678754564 13583140 156 17241025665872905926 13782708 43 17821732706397457755 14790565 3 18412267276271812327 15348495 7 18113904900359479256 16994733 274 15985383373988892867 17913733 40 18341900658271972851 20715895 44 18341326726203142000 21033648 29 18340471297055634296 21236236 1 18272083954751988935 21792934 111 17894922819910815305 21859007 373 17969205764409574724 22223350 30 18127401478541921041 22224240 67 18343589534371545587 23559900 14 17678752128517683367 249057 3 18342176649145236574 255183 313 18412549842650718695 2838139 119 18410287000006019541 3178227 256 18409737226896185528 335352 9 18411695470908145310 397830 11 17968100870971160801 4093350 32 16845303678483379967 4340502 62 18343308041323467510 5104073 3 18267855250859947242 6371009 1 18342168930334826592 > 605.8 17.63 3.77 1.47 4.09 2 0.28 -8.06 7.6 -2.02 -1.37 1.92 -0.41 1.14 > 1250.625 > 338.9 > 2 5 10 $$$$