7274515 -OEChem-04252422363D 46 49 0 0 0 0 0 0 0999 V2000 0.5284 0.5268 -0.2963 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2989 1.0045 1.8033 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8206 -0.3604 2.2745 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 -2.3945 -1.0126 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3861 -1.6567 -0.6938 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2649 1.1509 -0.9736 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5897 -3.4210 0.9941 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1174 1.3412 0.3596 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1194 -2.6738 2.0216 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 -0.0437 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1723 0.4784 -0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6495 -1.3205 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 0.9901 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1185 0.6135 -1.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8727 -2.6133 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8291 0.9664 0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1439 -1.3445 1.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8203 2.2639 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3021 1.5856 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0519 0.2420 -2.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3370 -3.2043 -1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5199 2.6780 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7173 1.3441 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2166 0.0882 -0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6067 2.3644 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5918 -0.1450 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9819 2.1314 0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4744 0.8766 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1120 -1.4683 -0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5492 -0.3075 -1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7053 2.8679 0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1681 1.0915 -1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4274 -4.4150 0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8638 1.7226 0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8451 -3.0943 2.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8568 3.6569 0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7992 -0.5247 -3.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0731 -0.1503 -3.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2540 1.1164 -3.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5966 -3.9136 -1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 -2.4443 -2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2817 -3.7379 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5362 -0.7142 -0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2548 3.3529 0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6691 2.9269 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5504 0.7253 0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 4 29 1 0 0 0 0 5 29 2 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 33 1 0 0 0 0 8 16 1 0 0 0 0 8 34 1 0 0 0 0 9 17 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 18 22 1 0 0 0 0 18 31 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 37 1 0 0 0 0 20 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 36 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M CHG 1 4 -1 M END > 7274515 > 0.8 > 1 279 126 127 6 181 264 169 280 203 221 157 209 44 259 238 151 277 287 42 90 83 134 261 252 183 99 200 198 224 118 180 260 149 165 241 275 270 278 240 179 239 262 186 69 20 176 174 107 159 283 250 104 285 115 216 282 114 184 192 167 276 253 231 266 60 59 196 263 271 237 267 213 18 113 144 154 9 281 188 173 272 235 220 132 189 182 212 172 265 102 150 197 168 100 92 129 247 190 160 11 153 48 286 137 246 143 233 130 80 214 268 193 76 133 187 8 123 64 254 166 274 148 53 232 103 72 131 225 82 236 21 163 49 222 68 162 207 43 125 178 161 23 46 204 111 219 177 78 93 147 206 229 98 97 120 175 234 218 85 25 124 17 138 87 56 116 158 202 54 228 67 195 35 74 84 24 128 273 28 258 140 170 152 215 91 96 141 199 226 119 51 39 13 185 139 36 210 66 30 136 171 255 243 26 211 242 37 109 58 145 65 156 33 5 248 155 142 34 112 40 22 146 117 121 94 32 201 164 75 284 12 244 223 110 55 4 70 101 95 27 105 251 191 257 41 73 57 45 108 135 227 86 71 217 122 106 19 52 194 256 3 61 269 79 50 38 16 88 208 288 15 81 2 62 63 89 31 47 205 77 7 14 245 230 10 29 249 > 39 1 -0.28 10 0.46 11 -0.12 12 -0.12 13 -0.04 14 -0.04 15 -0.04 16 0.62 17 0.62 18 -0.15 19 0.09 2 -0.57 20 0.14 21 0.14 22 -0.15 23 0.05 24 -0.15 25 -0.15 26 -0.18 27 -0.15 28 -0.15 29 0.98 3 -0.57 31 0.15 32 0.4 33 0.4 34 0.37 35 0.37 36 0.15 4 -0.9 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.9 6 -0.52 7 -0.52 8 -0.41 9 -0.41 > 5 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 3 4 5 29 anion 5 1 13 18 19 22 rings 5 6 8 11 14 16 rings 5 7 9 12 15 17 rings 6 23 24 25 26 27 28 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 15 > 006F001300000001 > 77.2511 > 74.349 > 10254770 206 18047737214804865714 10369192 42 13767935607039318850 105312 117 17313649495836029479 10764073 3 17973198177561963139 107951 10 16878230791855379707 10906281 52 18200612344329177324 11578080 2 16985179377920177705 12555020 224 18411132519973490063 12596602 18 15554436393664487414 12643181 29 18335423448701127426 12788726 201 18338795594617466008 12969540 114 18114454587690994029 13135754 10 16806467961865789315 13533116 47 18060136522988353336 13544592 145 18334013882877610788 13583140 156 17487899119269504424 1361 2 18059290946748913614 140371 6 18338237167138681868 14790565 3 18266178318885452841 15420108 30 16835175879401896865 17349148 13 17632583755262338956 19930381 70 17837215874384534838 20511986 3 17489290967777619804 21033648 29 18114727292134503461 23559900 14 18410291450188730624 3298306 158 17822282432025333243 3383291 50 18410295778761748858 340366 18 17603591858589129980 3729539 64 18043526110295806306 4015057 19 18272079548015309816 404807 14 15691280300011801630 4073 2 18338516465009273296 508706 21 17968661639376887122 5104073 3 18266734865501410096 5309563 4 17400085660965716290 58260988 521 17532397325866527883 59755656 520 18411414030164533373 6138700 20 18266462014037976031 7399639 24 17257653846413335208 9709674 26 18336828705780279148 > 547.54 12.05 3.46 1.69 12.15 2.35 0.07 -0.93 4.07 0.23 -0.41 -2.38 0.64 1.24 > 1220.533 > 293.9 > 2 5 10 $$$$