16191365 -OEChem-05052403503D 56 59 0 1 0 0 0 0 0999 V2000 -4.0569 0.9539 -1.5516 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0877 -0.2452 -0.1681 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7448 1.9996 -2.3914 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5719 -3.7652 -0.2751 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4099 0.8957 -0.4408 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2184 -2.4683 0.4330 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5997 2.7414 2.4732 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6403 -1.4164 0.3904 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1630 -1.3031 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0275 -0.0309 0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 -0.2893 -0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2991 -2.3688 1.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8522 1.0600 -0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7936 -2.4565 1.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5269 1.6250 -1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -2.9824 0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2142 1.9738 -0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0874 2.1653 0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1224 2.1077 -1.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 2.4974 1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2956 2.6395 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1401 2.4401 -1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1122 -2.8156 -0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3965 2.9780 1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4411 -2.1288 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9374 3.0325 2.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6310 -0.8837 -1.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4683 -2.7452 0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8658 -0.2460 -0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7031 -2.1072 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9019 -0.8576 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2379 -1.8074 -0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5850 -2.2807 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6302 -0.9939 1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9436 -0.1328 0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3651 0.3887 1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1835 -0.6771 -1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6031 -0.1654 -0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7052 -3.3643 1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7721 -2.0329 2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0587 1.7493 -1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2479 1.5140 0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3718 -1.5091 2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6007 -3.1787 2.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9267 2.1436 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5499 -1.8290 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2226 1.9513 -2.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 2.5471 -1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6257 -2.5525 -1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2342 -3.9055 -0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0052 2.7097 3.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4156 3.1603 0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4432 3.2520 3.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8324 -0.4064 -1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3237 -3.7175 0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5098 -2.5828 0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 31 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 23 1 0 0 0 0 6 46 1 0 0 0 0 7 20 1 0 0 0 0 7 26 1 0 0 0 0 7 51 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 19 22 2 0 0 0 0 19 47 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 26 2 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 30 2 0 0 0 0 28 55 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 M END > 16191365 > 1.4 > 2 92 286 159 40 279 233 203 21 181 228 50 22 105 24 155 116 229 269 163 204 32 72 95 287 264 178 88 239 83 214 35 147 89 252 261 118 106 120 130 67 173 96 222 59 235 293 38 285 12 138 243 79 148 180 296 18 238 133 141 108 225 1 282 143 126 223 122 74 33 266 28 100 209 251 270 14 283 246 256 247 56 259 145 11 60 263 268 9 62 20 149 198 29 76 295 184 208 45 230 19 53 164 110 157 131 112 161 244 73 94 201 70 57 168 75 44 129 172 13 284 137 135 224 165 125 174 107 185 254 298 242 276 277 237 236 142 192 3 7 150 46 288 212 234 265 111 15 156 139 16 144 250 31 140 218 37 54 220 55 177 241 64 69 91 26 99 289 179 80 98 291 103 87 297 169 226 82 5 190 104 294 255 166 262 124 84 65 176 274 205 8 97 272 258 101 71 17 86 119 170 158 146 210 183 6 280 292 154 188 160 121 245 171 195 68 206 273 249 187 202 215 115 290 213 58 77 167 10 85 217 109 25 211 227 186 49 248 200 39 260 240 189 152 194 78 114 4 47 221 267 81 34 151 36 231 123 61 193 219 281 216 197 127 42 232 253 132 41 52 117 191 182 90 196 48 136 128 66 207 275 23 278 102 63 113 51 27 134 162 93 271 175 153 199 30 43 257 > 36 1 -0.19 10 0.3 13 0.3 14 0.06 15 0.54 16 0.57 17 0.09 18 -0.15 19 -0.15 2 -0.19 20 -0.15 22 -0.15 23 0.44 24 -0.15 25 -0.14 26 -0.3 27 -0.15 28 -0.15 29 0.19 3 -0.57 30 -0.15 31 0.19 4 -0.57 45 0.15 46 0.37 47 0.15 48 0.15 5 -0.66 51 0.27 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.73 7 0.03 > 9.2 > 9 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 cation 1 7 donor 5 7 20 21 24 26 rings 6 17 18 19 20 21 22 rings 6 25 27 28 29 30 31 rings 6 5 8 9 10 11 13 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 00F70F8500000002 > 64.8645 > 45.764 > 10190206 1 17974884893087270700 10670039 82 18341616954481801762 10708813 3 18263645065521719196 11479125 193 15505791928935088718 11513181 2 17701531801679096959 12035759 4 18407761434681997866 12156800 1 17630070177175871805 12539773 59 16330141605782690661 12788726 201 18129397014910645692 13111901 51 17909267984440601265 13165054 60 13555922143710874969 13383661 66 18198083510777766670 14117953 113 17183045961024259326 14394314 77 18342462534695080321 14464042 87 18412265025656253586 15001296 14 18408886264962655264 150020 26 18120660390311638515 15264996 142 18044391430321326034 15297060 5 17844531006747936411 17138139 8 18340484594516261252 24893992 56 18272939358878643065 27425 322 15286477609613319365 3027735 51 18342750580406607699 35225 105 16844166719320612881 392239 28 17985518226593641552 463206 1 18335423404849387696 469060 322 17677050144857729870 5265222 85 17254557621865216148 57527585 103 17678770893119004451 5776283 40 17180543992140474308 6086070 43 18059286691432750527 6287921 2 17192352235979117546 > 596.74 10.18 5.04 1.84 0.47 0.47 0.5 4.56 -2.17 1.34 1.69 -0.08 -1.49 -2.3 > 1291.923 > 327.4 > 2 5 10 $$$$