2458404 -OEChem-04242410353D 59 64 0 0 0 0 0 0 0999 V2000 -2.7578 -1.4165 -0.1796 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2612 3.0954 1.2582 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5607 -4.5292 -0.3939 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9709 0.6626 2.4344 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1325 2.8385 1.4112 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7251 -2.0151 -0.6184 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1894 -3.1031 0.1528 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4307 -1.1720 1.8882 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6032 0.8242 2.6086 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6652 -1.1376 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 -3.1443 -1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7162 -1.9084 0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -3.9548 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6436 -1.2623 -1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3073 -0.1360 -0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1412 -3.5185 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1041 -2.6541 0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8177 -0.3707 0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 1.1237 -1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4164 0.6920 1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5088 1.9346 0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0072 2.1829 -0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8652 -0.4906 0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4230 2.0258 2.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1186 0.8553 0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6671 1.8093 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9966 1.4422 1.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7581 1.6298 -1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2086 3.0604 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3935 1.8300 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2509 1.2573 -2.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2626 -0.4746 2.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5141 1.6566 -2.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3713 1.0838 -3.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0030 1.2834 -3.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0898 -0.7068 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 -0.3028 0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 -3.8079 -1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5865 -2.7864 -2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2431 -2.2480 1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0695 -1.2246 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7435 -4.7595 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7707 -4.4236 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4405 -1.9220 -1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1165 -0.8765 -2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9201 -3.3039 1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6625 -2.2252 1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7686 -1.3434 1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9925 1.2937 -2.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0814 3.1634 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5069 2.0218 2.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9374 2.4732 3.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0445 3.9635 -0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9960 2.1185 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3145 1.0967 -2.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7160 -1.0340 3.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5516 1.8098 -2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7518 0.7924 -4.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3180 1.1470 -4.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 23 1 0 0 0 0 2 27 1 0 0 0 0 2 29 1 0 0 0 0 3 16 2 0 0 0 0 4 20 1 0 0 0 0 4 24 1 0 0 0 0 5 21 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 23 2 0 0 0 0 8 32 1 0 0 0 0 9 27 1 0 0 0 0 9 32 2 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 48 1 0 0 0 0 19 22 2 0 0 0 0 19 49 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 53 1 0 0 0 0 30 33 1 0 0 0 0 30 54 1 0 0 0 0 31 34 2 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 35 2 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > 2458404 > 1.2 > 1 158 297 282 19 56 259 281 219 312 64 215 221 35 212 32 279 33 49 28 323 245 131 84 280 59 329 201 327 316 208 184 225 36 214 174 228 171 163 253 26 89 177 216 324 247 44 304 5 97 169 189 16 261 80 302 74 45 142 183 141 24 187 274 217 267 290 314 21 115 249 129 54 266 138 179 180 107 194 81 264 105 135 144 27 233 151 241 269 313 308 73 60 255 240 100 237 161 148 92 133 104 166 291 51 30 298 4 121 257 195 260 63 286 103 78 321 244 250 254 22 6 12 112 322 310 292 211 47 284 29 178 238 55 62 193 275 270 20 120 66 278 186 7 52 328 296 11 263 61 234 224 203 114 147 69 139 188 58 46 294 82 91 136 175 300 123 170 283 87 285 113 299 200 96 307 43 50 127 122 143 154 128 303 236 156 256 15 160 262 117 301 155 23 152 42 76 173 242 258 213 248 293 246 95 102 252 231 37 325 305 199 319 72 220 86 229 9 162 182 126 311 190 288 3 198 71 140 108 34 265 146 235 159 309 165 172 116 191 79 93 315 137 14 70 205 145 38 17 273 209 88 164 41 243 57 239 130 65 67 98 75 222 202 192 2 318 110 83 289 181 230 149 295 185 268 13 40 218 277 197 223 168 106 125 226 207 134 320 31 153 204 119 109 196 306 251 232 94 227 18 287 176 10 271 90 48 317 77 111 167 53 85 132 272 276 25 210 101 206 326 150 118 39 68 124 99 8 157 > 44 1 -0.33 10 0.27 11 0.27 12 0.3 13 0.3 14 0.41 15 -0.14 16 0.57 17 0.29 18 -0.15 19 -0.15 2 -0.08 20 0.08 21 0.08 22 -0.15 23 0.41 24 0.56 26 -0.05 27 0.3 28 0.05 29 -0.11 3 -0.57 30 -0.15 31 -0.15 32 0.47 33 -0.15 34 -0.15 35 -0.15 4 -0.36 48 0.15 49 0.15 5 -0.36 50 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.81 7 -0.66 8 -0.62 9 -0.57 > 8.8 > 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 acceptor 3 8 9 32 cation 5 2 25 26 27 29 rings 5 4 5 20 21 24 rings 6 15 18 19 20 21 22 rings 6 28 30 31 33 34 35 rings 6 6 7 10 11 12 13 rings 6 8 9 23 25 27 32 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0025832400000001 > 90.2269 > 61.137 > 10074138 170 18041560363736000290 10256941 240 16300619834910164199 10842077 115 17607228871191623022 10908659 184 18333454244043957560 11112241 14 18341324488578130037 12166972 35 12540708014967451469 12422481 6 17967259671508583973 12655364 74 16906086107993610184 12655387 17 15574722340463910909 12925494 130 17975986362740552345 13165054 60 16834555132416529190 13561361 72 17968388891630959318 14068700 675 17765989880979257455 14395042 24 17974584782232235715 144659 39 18041543772719725912 14840074 17 17750254632291491685 14904385 31 18409730686136383676 14932701 244 17271702164900314094 15119646 57 17274538831716362665 15274700 21 14692004856061909015 15297060 5 17903679282145975718 15513586 35 17461729681413108828 17349148 13 14057011481383185248 18393751 57 18334021609825074507 19246450 95 17753578336390277210 19309040 13 17418102000488536290 20587220 17 17985832532580307169 21033648 29 18410866429901910833 22122407 14 17700139803184579857 22440779 20 15265919165142507615 23398203 216 18127408067269977944 25019877 29 17987251095521949103 27425 322 17416698955696954175 354706 109 18041562438974661449 376196 1 18272940423066265982 3882209 13 17835805579524782023 437795 70 10015588285356029687 469060 322 17748826349755437775 4742675 86 18262224582303650767 50080093 196 17103404425922013132 50677037 204 18339929320071006639 9982175 41 16009295501509538606 9982175 49 16739198873858215468 > 690.45 15.46 4.81 3.16 13.88 4.49 1.33 -13.49 -12.61 -0.16 0.14 -1.78 -2.02 2.94 > 1502.166 > 380.4 > 2 5 10 $$$$