123953 -OEChem-05072409433D 76 80 0 1 0 0 0 0 0999 V2000 -5.7505 -0.7908 -0.5333 P 0 0 0 0 0 0 0 0 0 0 0 0 1.2002 -4.0877 0.7217 P 0 0 1 0 0 0 0 0 0 0 0 0 3.7894 -2.6923 0.7944 P 0 0 2 0 0 0 0 0 0 0 0 0 -0.9745 -0.3507 0.7679 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1687 0.8412 -0.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4212 0.0611 -0.1656 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5645 -0.3706 2.3771 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 -2.7859 1.1930 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5065 2.0316 -1.7948 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5665 4.1490 -0.3751 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1118 -1.3108 1.2941 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7073 -3.8088 1.2359 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4393 -1.3662 -2.0123 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8560 0.3574 -0.8060 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1437 -1.8199 0.4859 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6885 -5.2718 1.6983 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0030 -2.9297 1.8372 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0982 -4.4049 -0.7422 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1800 -2.7393 -0.6539 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0934 0.7019 3.9189 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5959 2.0907 4.5386 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5135 0.6494 -1.3153 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9224 2.7590 0.5661 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2567 1.7795 -3.2198 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.2050 -1.7236 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0676 -1.0136 -3.9105 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6226 0.8041 -5.4021 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2024 -0.6306 0.0148 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0811 -1.2735 1.3823 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0095 0.3132 0.0172 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5708 -1.4177 1.5412 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3290 1.8279 -0.3930 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3528 2.8539 0.1467 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5765 0.5187 -0.1780 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0242 2.2727 -0.3024 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0429 -2.7450 1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8574 -0.1116 1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6126 -0.0600 -2.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8714 1.7448 -2.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4668 0.6574 -3.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6361 2.0826 1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2504 3.8593 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3879 2.5148 2.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 0.1411 -4.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7836 4.3376 0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1027 3.6549 2.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.6062 -2.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7064 1.7887 3.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0862 -1.3895 -0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6354 -2.2107 1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2454 1.2613 0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2468 -1.2772 2.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3143 1.8738 0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4134 2.9002 1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7699 -0.1972 -0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7723 2.5430 -1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 -2.8730 -0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4938 -3.5775 1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5411 0.5412 1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9258 -0.3162 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4216 -0.7894 3.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5808 2.4783 -1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0998 1.3316 -2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4757 4.4080 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2444 1.2157 1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5476 4.3470 -0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3334 5.2271 0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9126 4.0262 2.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0782 -1.9858 -2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7874 0.0920 -0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 -2.5219 -2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9653 -6.1939 1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1355 1.6663 -5.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2671 0.4094 -6.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8076 -2.9350 2.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1326 0.2176 4.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 1 15 2 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 2 18 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 17 1 0 0 0 0 3 19 2 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 61 1 0 0 0 0 8 36 1 0 0 0 0 9 32 1 0 0 0 0 9 63 1 0 0 0 0 10 33 1 0 0 0 0 10 64 1 0 0 0 0 11 37 1 0 0 0 0 13 69 1 0 0 0 0 14 70 1 0 0 0 0 16 72 1 0 0 0 0 17 75 1 0 0 0 0 20 48 1 0 0 0 0 20 76 1 0 0 0 0 21 48 2 0 0 0 0 22 30 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 35 1 0 0 0 0 23 41 1 0 0 0 0 23 42 2 0 0 0 0 24 39 2 0 0 0 0 24 40 1 0 0 0 0 25 38 2 0 0 0 0 25 47 1 0 0 0 0 26 44 1 0 0 0 0 26 47 2 0 0 0 0 27 44 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 36 1 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 53 1 0 0 0 0 33 35 1 0 0 0 0 33 54 1 0 0 0 0 34 37 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 38 40 1 0 0 0 0 39 62 1 0 0 0 0 40 44 2 0 0 0 0 41 43 2 0 0 0 0 41 65 1 0 0 0 0 42 45 1 0 0 0 0 42 66 1 0 0 0 0 43 46 1 0 0 0 0 43 48 1 0 0 0 0 45 46 2 0 0 0 0 45 67 1 0 0 0 0 46 68 1 0 0 0 0 47 71 1 0 0 0 0 M CHG 1 23 1 M END > 123953 > 1.6 > 1 34 214 248 10 91 141 44 157 182 47 236 59 266 297 179 108 50 106 259 7 262 303 24 147 286 36 244 2 124 249 5 272 113 211 305 6 99 162 38 225 181 54 167 282 284 130 16 134 218 290 15 268 61 180 232 306 8 165 237 287 295 60 243 230 84 64 58 168 22 276 152 199 69 122 263 293 213 238 95 198 176 117 83 163 85 40 43 158 288 265 174 26 310 277 103 210 20 14 205 144 78 118 169 189 127 105 74 156 155 57 296 216 12 123 73 131 137 29 203 72 307 116 186 177 221 206 13 212 87 172 31 289 3 80 39 178 98 253 280 159 90 299 219 204 89 76 228 9 109 126 25 245 264 18 56 119 223 279 208 183 256 188 97 193 292 120 202 269 226 278 46 194 285 247 93 192 209 175 28 251 161 207 273 171 240 283 258 128 304 257 49 302 32 227 114 104 309 255 281 139 300 65 133 201 224 4 138 191 77 121 142 63 67 166 274 48 151 197 143 102 154 195 79 217 222 94 92 23 235 111 246 267 271 135 160 107 82 252 62 298 220 42 233 81 51 86 45 239 30 275 115 229 170 250 110 185 136 53 153 71 294 241 37 308 140 88 301 132 231 21 70 242 129 234 35 100 125 41 150 19 187 270 260 145 146 190 112 11 173 291 196 184 254 33 55 149 148 200 101 68 17 164 27 96 261 66 75 215 52 > 64 1 1.51 10 -0.68 11 -0.55 12 -0.54 13 -0.77 14 -0.77 15 -0.7 16 -0.77 17 -0.77 18 -0.7 19 -0.7 2 1.51 20 -0.65 21 -0.57 22 0.05 23 -0.21 24 -0.57 25 -0.57 26 -0.62 27 -0.9 28 0.28 29 0.28 3 1.51 30 0.54 31 0.28 32 0.28 33 0.28 34 0.28 35 0.77 36 0.28 37 0.28 38 0.11 39 0.04 4 -0.56 40 0.23 41 0.21 42 0.21 43 0.09 44 0.41 45 -0.15 46 -0.15 47 0.47 48 0.63 5 -0.56 6 -0.55 61 0.4 62 0.15 63 0.4 64 0.4 65 0.15 66 0.15 67 0.15 68 0.15 69 0.5 7 -0.68 70 0.5 71 0.15 72 0.5 73 0.4 74 0.4 75 0.5 76 0.5 8 -0.55 9 -0.68 > 15 > 29 1 10 acceptor 1 10 donor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 19 acceptor 1 20 acceptor 1 21 acceptor 1 27 cation 1 27 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 7 donor 1 9 acceptor 1 9 donor 3 20 21 48 anion 3 22 24 39 cation 3 22 25 38 cation 3 25 26 47 cation 4 1 13 14 15 anion 5 22 24 38 39 40 rings 5 4 28 29 30 31 rings 5 5 32 33 34 35 rings 6 23 41 42 43 45 46 rings 6 25 26 38 40 44 47 rings > 48 > 8 > 0 > 0 > 0 > 0 > 1 > 3 > 0001E43100000001 > 46.8283 > 147.935 > 12156800 1 17693692249623713926 12539773 59 17123641602928933336 13636023 51 17530954821970901154 14068700 675 18339353051012283866 17974551 9 17336187538152845685 19315092 285 18408882915078581427 19319366 153 18124587833077378740 20764821 26 17831597379120575018 3493558 16 18121209884068938245 35225 105 16317268446752093518 57527306 92 17703231831444369248 > 863.83 8.62 5.85 4.65 8.38 1.46 -3.33 3.28 -0.16 -4.7 3.79 0.54 -1.2 -1.85 > 1813.981 > 491.5 > 2 5 10 $$$$