68297461 -OEChem-04262400383D 83 88 0 1 0 0 0 0 0999 V2000 -1.8520 3.0054 1.4445 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0915 -0.6964 2.0946 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7749 0.2996 0.9656 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9016 -2.0406 -0.0358 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4499 -1.2086 1.5806 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6796 -2.5067 -2.6762 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8580 -2.0015 -1.0414 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2311 2.6430 -1.0517 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6187 0.9085 -2.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2986 -0.5542 1.8640 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1684 1.9473 -0.8864 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4803 -1.9802 1.5832 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5129 -2.2399 0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9236 -1.9928 1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6251 -1.4194 0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9989 -1.5712 0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6924 -0.8335 1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4915 -3.1640 0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0293 -0.8454 0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5971 -2.0166 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8282 -3.1759 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2005 -1.9710 -0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0934 -1.3159 1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3895 -1.4602 0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4965 -2.1154 -1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3268 0.8212 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5910 -1.8598 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4277 2.3355 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0679 2.9861 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8908 2.5813 -0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1487 2.4744 -0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4052 -3.2775 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0815 1.7111 -1.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3290 3.3980 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 1.6576 -1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9580 3.3446 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2704 2.4193 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1563 -0.8048 2.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7614 -1.4769 -3.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4640 -3.2845 -0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4592 2.6042 0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4289 2.0466 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6603 2.7709 1.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6453 1.6423 -0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8498 2.3625 1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8447 1.8054 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7227 0.0480 -3.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3416 -2.7041 2.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2633 -3.2970 0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8545 -1.8231 -0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2790 0.0947 1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9025 -4.0738 0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2021 -4.1207 -0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3585 -2.1666 -1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8813 -1.0168 2.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3370 0.4174 -0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7305 0.5320 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0726 2.6135 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8891 2.7119 -1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6520 2.6465 1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1877 4.0752 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 -3.1143 -0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8903 -3.5803 -1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3877 -4.0604 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9160 4.1149 0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0424 0.9920 -1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5798 4.0294 1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1138 -0.6170 3.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5922 0.1316 2.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6599 -1.6060 3.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8310 -1.9480 -4.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8669 -0.8460 -3.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6561 -0.8674 -3.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4680 -3.2376 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5490 -3.5572 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8880 -4.0436 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6717 3.2036 2.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6530 1.2091 -1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7903 2.4807 1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7793 1.4919 -0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2593 -0.6859 -2.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9830 0.6164 -3.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3199 -0.5160 -3.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 1 41 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 19 1 0 0 0 0 3 26 1 0 0 0 0 4 20 1 0 0 0 0 4 32 1 0 0 0 0 5 24 1 0 0 0 0 5 38 1 0 0 0 0 6 25 1 0 0 0 0 6 39 1 0 0 0 0 7 27 1 0 0 0 0 7 40 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 33 1 0 0 0 0 9 47 1 0 0 0 0 10 15 2 0 0 0 0 11 37 2 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 48 1 0 0 0 0 13 15 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 51 1 0 0 0 0 18 21 2 0 0 0 0 18 52 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 53 1 0 0 0 0 22 25 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 27 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 35 2 0 0 0 0 31 36 1 0 0 0 0 31 37 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 35 1 0 0 0 0 34 36 2 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 42 44 2 0 0 0 0 43 45 1 0 0 0 0 43 77 1 0 0 0 0 44 46 1 0 0 0 0 44 78 1 0 0 0 0 45 46 2 0 0 0 0 45 79 1 0 0 0 0 46 80 1 0 0 0 0 47 81 1 0 0 0 0 47 82 1 0 0 0 0 47 83 1 0 0 0 0 M END > 68297461 > 1.4 > 2 233 272 185 73 253 22 308 53 98 145 173 48 197 258 3 239 27 151 268 80 241 300 4 194 291 93 8 217 18 236 26 58 124 315 55 313 224 119 303 163 1 188 263 328 24 99 218 242 128 42 261 195 281 21 9 290 158 265 5 296 143 276 257 172 91 144 54 47 210 310 130 127 212 270 78 31 105 142 329 183 15 321 325 162 129 189 277 306 152 101 297 220 14 108 196 120 113 184 223 25 122 32 97 288 299 36 156 225 307 200 6 167 70 10 289 186 191 305 286 49 109 207 13 182 92 318 65 96 251 240 302 252 38 267 221 7 283 301 234 326 23 199 111 76 244 222 209 87 181 95 62 245 237 249 165 132 294 67 52 104 115 81 304 293 323 159 314 256 246 201 59 235 176 327 311 28 262 138 278 135 180 61 275 205 255 157 39 202 204 170 171 112 85 259 228 193 103 243 274 192 174 309 254 153 160 198 208 285 74 260 179 230 292 316 88 248 150 16 238 125 319 190 148 75 123 250 37 134 71 29 168 35 227 146 312 226 84 317 280 164 141 154 121 232 50 175 282 229 320 126 271 247 279 211 155 284 20 136 177 30 295 72 107 231 116 266 178 64 94 206 213 118 60 264 203 86 322 117 161 269 90 214 147 137 40 12 56 140 102 89 133 110 215 219 216 169 57 100 34 83 43 51 273 69 19 166 298 66 46 41 33 114 324 77 149 63 11 139 187 44 82 79 106 131 17 45 68 287 > 58 1 -0.08 10 -0.51 11 -0.57 12 0.42 13 0.06 14 -0.14 15 0.3 16 0.09 17 -0.15 18 -0.15 19 0.08 2 -0.22 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.08 26 0.28 27 0.08 29 0.28 3 -0.36 30 0.08 31 0.05 32 0.28 33 0.08 34 -0.15 35 -0.15 36 -0.15 37 0.33 38 0.28 39 0.28 4 -0.36 40 0.28 41 0.04 42 0.23 43 -0.15 44 -0.15 45 -0.15 46 -0.15 47 0.28 5 -0.36 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.36 65 0.15 66 0.15 67 0.15 7 -0.36 77 0.15 78 0.15 79 0.15 8 -0.36 80 0.15 9 -0.36 > 14.6 > 15 1 10 acceptor 1 11 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 1 11 37 41 42 rings 5 2 10 12 13 15 rings 6 14 17 18 19 20 21 rings 6 16 22 23 24 25 27 rings 6 30 31 33 34 35 36 rings 6 41 42 43 44 45 46 rings > 47 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 041222F500000002 > 188.3135 > 76.225 > 11513181 2 18342177748393205086 12107698 1 18127692840681091933 12355185 1 17767976694364414644 12422481 6 18336554841084801177 13165054 235 18337091411180273167 13811026 1 18260548926503200698 14394314 77 18408609162210904696 144659 39 18273500061119016189 15001296 14 18261391127031202696 15297060 5 17844525496926907323 15351339 4 18262226828439229361 15968369 153 18408890641719401160 16112460 7 18337397041159064160 20721686 56 18187368766033417723 20764821 26 18408326583432146233 21133410 38 18410581699123796336 4144715 1 18114478832402248346 45266715 3 17334753766553505717 469060 322 16298675983840540771 > 914.17 17.07 5.24 2.4 9.77 0.97 -1.39 -6.32 0.63 1.08 -0.11 -2.44 -0.87 -3.19 > 1985.182 > 504.4 > 2 5 10 $$$$