58448949 -OEChem-04232401293D 49 52 0 1 0 0 0 0 0999 V2000 4.5175 2.2748 0.8133 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7363 -1.6695 2.3743 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 0.3178 1.4257 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3515 -1.0714 -1.6377 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8609 -2.3412 0.3037 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2174 -3.0655 -1.8913 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6020 -0.0105 -0.5756 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5596 0.9815 -1.1530 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9095 -0.0161 -0.7717 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6442 -0.7036 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8555 1.0032 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 0.7310 -1.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6934 -1.5942 1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5180 0.8298 -0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8262 -2.1274 -1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2347 2.0997 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5597 1.7529 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8707 1.5688 -0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2765 3.0229 0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9390 2.8494 0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0223 -3.3729 0.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6689 0.7490 0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0804 0.4749 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1390 -0.5221 0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7865 -0.2506 0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8025 0.7330 -1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1743 -1.1994 1.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9197 -0.3527 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3002 -1.0917 0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0860 0.0138 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4575 -1.3412 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4542 1.2620 -2.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5311 1.4601 -1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6523 0.0268 -2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1882 -0.0051 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3484 2.5510 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9224 1.0777 -1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5721 3.8760 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2018 3.5746 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0055 -3.2970 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9876 -3.2821 1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4347 -4.3522 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1755 -2.9346 -2.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8142 -3.9204 -1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3782 -0.6343 1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2466 1.1089 -2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1292 -1.7143 2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4751 -0.0463 -1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2838 -1.5080 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 13 2 0 0 0 0 3 22 2 0 0 0 0 4 9 1 0 0 0 0 4 15 2 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 21 1 0 0 0 0 6 15 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 7 24 1 0 0 0 0 7 26 1 0 0 0 0 7 28 1 0 0 0 0 8 23 1 0 0 0 0 8 26 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 16 2 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 14 17 2 0 0 0 0 14 35 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 58448949 > 1.2 > 11 6 121 185 196 220 64 149 109 206 115 48 231 170 182 139 160 229 215 207 150 184 250 242 192 8 89 148 203 214 125 179 138 13 96 74 156 233 175 94 34 104 137 246 29 248 114 130 190 84 9 217 93 49 172 53 26 142 195 141 45 17 47 82 247 97 119 30 159 189 100 193 24 4 58 166 183 87 120 197 134 174 38 201 101 61 43 239 218 67 208 168 7 143 92 102 211 57 25 200 237 90 154 70 3 157 161 245 123 232 91 44 219 128 107 129 224 124 131 55 243 165 86 20 235 68 204 35 225 202 66 117 169 249 103 147 176 133 12 73 22 108 226 16 135 76 223 69 63 77 88 28 162 27 40 15 238 78 111 234 110 187 230 194 140 62 95 180 188 42 46 75 19 146 10 81 41 56 5 144 153 112 80 240 236 178 122 52 51 155 173 127 152 205 50 181 213 1 72 164 21 33 228 113 167 116 98 23 212 31 241 85 145 2 210 227 106 177 65 59 14 71 151 83 32 36 199 99 105 18 54 60 118 222 198 39 37 132 79 221 244 191 136 126 163 171 158 216 186 209 > 38 1 -0.19 10 0.06 11 -0.14 13 0.57 14 -0.15 15 0.56 16 0.19 17 -0.14 18 0.2 19 -0.15 2 -0.57 20 -0.15 21 0.3 22 0.49 23 0.19 24 -0.2 25 -0.11 26 0.4 27 -0.15 28 -0.3 29 -0.15 3 -0.57 35 0.15 38 0.15 39 0.15 4 -0.7 43 0.4 44 0.4 45 0.15 46 0.06 47 0.15 48 0.15 49 0.15 5 -0.42 6 -0.85 7 0.29 8 -0.62 9 0.39 > 4.6 > 8 1 2 acceptor 1 3 acceptor 1 6 donor 3 7 8 26 cation 5 7 24 27 28 29 rings 6 11 14 16 17 19 20 rings 6 4 5 9 10 13 15 rings 6 7 8 23 24 25 26 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 037BDC350000000B > 78.5132 > 40.703 > 11135609 99 18040990714435411274 11421498 54 17059787632939574320 11595378 159 16200437923144830915 12166972 35 17459751424077643314 12236239 1 16845301570345780501 12553582 1 18273210872565600188 12596602 18 16415482661973362443 12730499 353 18335986479325185968 13150687 139 18118146843034008292 13402501 40 18260270771631363091 13533116 47 18131355241172770817 1361 2 18272937137020061015 13782708 43 18334012822574576487 14251740 57 17988650640210012351 14347332 77 18410005517162391909 14840074 17 17847063277201442991 14910302 57 17385714786624208559 15001296 14 17917146216753484919 15003188 105 18261112903234088498 15183329 4 18335139766074056553 15419008 42 18049708634699063413 15483637 11 17981044433697277471 15537594 2 18343303686437477087 16067690 210 14549024273549770963 17134984 74 18338513157641998535 17349148 13 17632582651909340005 17844677 252 18412266134306838345 17857418 61 18408884036439078899 17909252 39 18334571300628221337 19026451 147 18339077095274277106 19377110 9 17418093230740324737 19427546 62 17980479288994455736 1979834 28 18059849545942317002 20369508 70 18411134740603807872 20511986 3 17274812593459778621 20567600 247 18411977001524608775 20645477 70 18412547621545698828 21033650 10 16009590149272628669 21197605 99 18124319564850945947 21285901 2 17603864481590647141 21344244 78 17704065201155257289 21623969 137 18411982477037809415 21703447 108 18272364295715233857 22061861 79 18335136501740396413 22224240 67 18128811027333170608 23559900 14 17968663842890223741 23569914 152 17471253329991280471 239999 70 18412269466984831660 25222932 49 18334855051885422623 3004659 81 17603302614095643058 3178227 256 18340201990559783328 345986 75 17917711253992732913 394071 54 18202009853862125761 404807 78 17387714896532536290 4340502 62 18271518814586539336 439807 62 17821728308699229651 46194498 28 17822578308133331341 463206 1 18340767169126217655 484989 97 18114759204089354058 5104073 3 18342737386752988889 5309563 4 18340771446702608732 57359948 33 17458338624597057197 59755656 215 18261392290956237945 86090 222 18188223090652521323 8988823 20 18342455967299219753 > 552.89 15.72 3.24 1.58 29.09 0.82 -0.07 4.76 -0.52 -4.78 0.57 -0.96 0.61 0.93 > 1220.513 > 296.9 > 2 5 10 $$$$