4112 -OEChem-03292406023D 55 57 0 1 0 0 0 0 0999 V2000 6.6948 -0.3640 -2.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0713 2.2752 1.2795 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5447 -0.1271 -2.8066 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2195 -4.4354 1.0209 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7129 -3.2077 2.2085 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2037 3.0043 0.4138 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7291 0.6932 -0.3815 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9019 0.7691 0.1760 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6940 -0.5736 -2.2347 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5686 -2.4846 -1.2627 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1941 -2.5150 1.0521 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9153 -0.5693 2.3629 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4550 -4.4229 -0.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0924 0.2330 -0.4611 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3888 -0.9118 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8319 2.6776 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5906 -2.2029 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9858 2.8117 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8821 2.0337 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3275 1.6911 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2225 2.1543 -0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0844 2.8791 1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3769 -0.1094 -1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1346 1.8323 -0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2725 2.5571 1.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4154 1.3764 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8464 3.5500 1.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9106 -3.2966 1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3129 0.7122 -2.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 -0.5165 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1834 -1.2067 -1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7965 -1.2314 1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0538 -3.0753 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7388 1.0833 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2059 -0.5609 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4586 -1.1542 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8007 -2.5956 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5185 -1.9915 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0431 0.1981 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9031 3.4144 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4689 3.1795 -1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7399 1.9851 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5121 3.2833 2.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5778 1.4582 -1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8376 2.7170 2.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9141 3.7304 1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4056 4.5128 1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7815 2.8552 2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9263 1.1749 -3.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8808 -0.5696 -3.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4373 -5.1528 1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2843 -1.1083 3.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2775 0.1910 2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8250 -4.9084 0.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3663 -4.8869 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 50 1 0 0 0 0 2 20 2 0 0 0 0 3 23 2 0 0 0 0 4 28 1 0 0 0 0 4 51 1 0 0 0 0 5 28 2 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 6 27 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 39 1 0 0 0 0 8 26 1 0 0 0 0 8 30 2 0 0 0 0 9 29 1 0 0 0 0 9 31 2 0 0 0 0 10 31 1 0 0 0 0 10 33 2 0 0 0 0 11 32 2 0 0 0 0 11 33 1 0 0 0 0 12 32 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 33 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 28 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 26 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 25 2 0 0 0 0 22 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 29 2 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 M END > 4112 > 1 > 1 176 50 199 227 178 114 97 73 205 127 112 105 111 196 134 125 257 182 241 138 187 141 101 229 216 210 108 40 198 133 107 71 157 154 66 211 80 18 217 191 240 223 209 248 113 224 58 77 197 259 67 171 137 91 21 16 163 104 228 46 35 262 32 31 117 39 147 84 266 151 261 181 180 76 185 256 238 27 242 186 192 145 245 19 118 162 123 250 89 8 65 255 155 131 161 219 9 12 208 251 52 55 221 25 79 70 128 190 244 160 213 44 169 42 150 115 53 139 6 247 167 74 260 2 62 124 249 132 63 20 177 72 3 60 152 26 126 130 265 78 10 109 14 215 214 92 7 61 232 246 183 174 184 17 237 148 99 64 166 230 82 43 212 193 11 81 116 202 119 34 30 165 189 93 37 207 36 15 59 239 135 254 158 4 102 90 142 106 168 200 188 86 153 110 195 164 218 252 24 56 95 144 222 51 29 140 236 156 23 234 48 94 85 146 235 88 179 263 220 100 203 98 28 22 149 57 225 129 75 41 258 231 233 172 201 175 5 159 143 264 33 136 96 121 243 87 206 173 13 83 120 54 170 122 49 38 47 253 226 103 69 68 204 194 45 > 44 1 -0.65 10 -0.62 11 -0.62 12 -0.9 13 -0.9 14 0.36 16 0.1 17 0.06 18 0.51 19 0.09 2 -0.57 20 0.54 21 -0.15 22 -0.15 23 0.66 24 -0.15 25 -0.15 26 0.17 27 0.37 28 0.66 29 0.16 3 -0.57 30 0.31 31 0.62 32 0.41 33 0.72 39 0.37 4 -0.65 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.57 50 0.5 51 0.5 52 0.4 53 0.4 54 0.4 55 0.4 6 -0.84 7 -0.73 8 -0.62 9 -0.62 > 10 > 16 1 1 acceptor 1 12 donor 1 13 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 1 8 acceptor 3 1 3 23 anion 3 4 5 28 anion 4 10 11 13 33 cation 6 10 11 30 31 32 33 rings 6 16 19 21 22 24 25 rings 6 8 9 26 29 30 31 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 24 > 0000101000000001 > 110.3459 > 81.358 > 10074138 170 17129022659874941968 10169797 241 18201998855083948306 10622 236 18189330187287422298 10928967 22 18271240637675109975 117089 54 18194411219324239399 11796584 16 18271530771786378700 12422481 6 16845307037369585493 12633257 1 14978844375753649257 13103583 49 17702683166974245793 14480069 147 18186807937108239819 14950920 106 16845015744382336225 15250474 111 18264488378403474498 15320291 9 18048589326808630931 15669420 48 16517107308961584244 15728490 83 18337673023151996187 17909252 39 18411412934399506978 18393751 57 10519705644425683565 20775530 9 18342457079648192605 21599406 157 17530966865243796390 25222932 49 18342165679814151748 2748736 6 9079122124424464982 2838139 119 11242244207879267612 3383291 50 17488449803308148581 3737641 26 18200030780119188465 437795 163 18408600332928574154 439807 62 18260267425856977691 463206 1 18050845520894988608 474113 269 17630325466977261007 484985 159 18412829071591414817 50009960 94 18119778410593626690 5104073 3 17917424298780723128 6201320 221 16690464194269885679 6201460 15 18116703024383108290 6431902 208 18410284813841493338 7970288 3 18266174131518692355 > 609.93 16.75 5.53 2.21 10.56 3.64 0.55 17.57 1.4 -1.98 -2.8 1.02 0.21 -1.81 > 1309.094 > 331.9 > 2 5 10 $$$$