59791412 -OEChem-04262420273D 56 61 0 1 0 0 0 0 0999 V2000 4.6058 0.8901 1.2393 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1026 -0.8593 -0.7893 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1752 2.1076 -1.5854 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6566 2.5534 0.1638 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6386 -0.2416 0.3989 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8208 -1.3853 0.2916 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5426 0.5170 0.3668 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2197 1.4575 0.9321 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2170 -2.6334 0.3574 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1758 -3.1106 0.3021 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8853 -0.1072 -0.9195 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1525 -0.2179 0.4301 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2471 1.3698 -1.0065 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4086 1.7878 0.4523 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1566 -0.6669 -2.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8431 1.7050 0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8370 -1.3469 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5416 -0.8552 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8153 0.8531 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9034 -2.3620 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2198 -0.1143 0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4479 -0.4198 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0336 -1.7299 -0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5940 0.3071 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4864 -1.7920 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6531 0.3233 -0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4846 1.4949 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1372 -3.4444 0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8745 0.1198 -1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4833 2.4695 0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8803 1.0876 -0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6857 2.2432 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -1.1309 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1412 1.5521 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0312 2.8047 0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9603 -1.7382 -2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7803 -0.5663 -3.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2048 -0.1631 -2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2368 0.6848 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8956 2.0318 2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8662 -1.7959 -0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4383 3.0437 -1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1913 1.8665 0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2970 -2.7220 0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5312 -3.2346 -0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5906 0.7244 0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1611 -0.2306 2.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8838 -2.4191 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6783 -1.5682 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8235 2.1748 1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5617 2.4904 0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 -4.5083 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0413 -0.7761 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3335 3.3705 1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8240 0.9344 -1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4808 2.9817 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 41 1 0 0 0 0 3 13 1 0 0 0 0 3 42 1 0 0 0 0 4 16 1 0 0 0 0 4 51 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 25 1 0 0 0 0 7 18 1 0 0 0 0 7 19 2 0 0 0 0 8 24 1 0 0 0 0 8 27 1 0 0 0 0 8 50 1 0 0 0 0 9 17 1 0 0 0 0 9 28 2 0 0 0 0 10 25 2 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 18 25 1 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 26 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 27 30 2 0 0 0 0 28 52 1 0 0 0 0 29 31 1 0 0 0 0 29 53 1 0 0 0 0 30 32 1 0 0 0 0 30 54 1 0 0 0 0 31 32 2 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > 59791412 > 0.8 > 3 332 210 122 248 295 203 221 27 328 304 11 247 338 264 142 8 150 323 292 163 145 87 319 224 194 218 318 285 211 36 241 270 300 249 277 294 263 19 135 56 85 54 73 231 149 331 66 104 161 121 172 333 244 112 286 167 118 76 183 219 330 186 15 96 26 100 141 335 140 261 52 123 198 274 46 235 110 281 117 296 168 222 200 6 306 343 132 259 47 43 237 139 191 256 158 184 215 329 75 91 67 313 302 340 55 271 126 65 243 293 111 242 7 214 175 287 30 192 325 262 174 38 32 49 144 98 45 187 151 309 97 130 94 315 272 173 196 255 334 234 138 269 114 44 137 305 143 202 339 246 179 245 61 29 317 299 63 341 79 180 276 233 169 216 238 106 230 252 314 25 124 89 59 99 316 260 177 297 17 193 148 35 88 86 136 48 105 68 156 41 185 250 289 212 282 188 337 21 152 4 33 80 209 239 131 290 268 69 18 308 258 24 257 225 166 129 23 14 170 101 2 189 22 153 201 206 197 321 57 279 228 83 120 133 181 12 205 190 42 84 34 291 90 283 324 207 116 146 220 77 327 223 273 253 102 74 119 336 266 303 346 320 39 81 345 284 78 267 154 204 1 227 60 113 312 20 155 72 50 251 254 278 288 109 301 107 236 71 53 147 127 10 5 160 322 310 64 342 13 164 157 115 344 275 176 178 165 31 125 51 93 162 28 265 311 298 213 240 37 128 62 40 82 103 229 208 217 307 199 58 108 159 9 16 182 232 171 326 226 70 134 280 92 195 95 > 40 1 -0.56 10 -0.62 11 0.28 12 0.54 13 0.28 14 0.28 16 0.28 17 0.11 18 0.23 19 0.04 2 -0.68 20 0.37 21 0.55 22 -0.18 23 0.18 24 -0.33 25 0.41 27 -0.15 28 0.47 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 4 -0.68 41 0.4 42 0.4 43 0.15 5 0.05 50 0.27 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.84 7 -0.57 8 0.03 9 -0.57 > 4.8 > 18 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 8 cation 1 8 donor 3 5 7 19 cation 3 6 10 25 cation 3 9 10 28 cation 5 1 11 12 13 14 rings 5 5 7 17 18 19 rings 5 8 22 24 26 27 rings 6 26 27 29 30 31 32 rings 6 6 20 21 22 23 24 rings 6 9 10 17 18 25 28 rings > 32 > 1 > 3 > 0 > 0 > 0 > 1 > 1 > 0390583400000003 > 93.9763 > 91.773 > 10280341 67 17983289624485138096 10319926 262 11963384133815934463 10554248 39 18265315228322754655 10595046 47 18342450393296417203 10835480 77 18130788992726748728 11297750 10 17172072925548758470 11475781 23 18272374191788537332 12166972 35 12247674989521715819 12422481 6 17095239215770075582 12788726 201 17488745546054920713 13248334 5 18193553372790567474 13540713 4 18336847336869524595 13540713 5 18265874952518963579 13673619 4 12031785864444280811 13685833 64 10159694698982452921 13690498 29 17559663131440621399 13782708 43 12535339070372972673 14117953 113 18335145293686638548 14347332 77 10447929460607510659 14394314 77 18270123405983773505 14790565 3 18335988669927052052 14840074 17 17748834024772111069 14931854 50 17989210338772827448 15183329 4 16845577500113036361 15439362 3 18411138000769328754 15510800 12 11383822818973284933 17134984 74 14548731811655697260 18608769 82 18338521962652185243 19302320 297 17967537890879713149 19611394 137 17896054294515851715 20554085 129 18059277838914460058 20715895 44 18409169939622082164 20721686 146 18268993271555597076 21033648 144 18188484680589865335 21150785 3 16200432498300831984 21279426 13 18271816722071200982 21298829 104 18408885143966109133 21424621 283 18409728486759284714 22393880 68 18131345332604220907 23559900 14 17988633151656941329 25269216 80 17202751739699435967 2748736 6 18335697260670029725 335352 9 18410859824796649278 3411729 13 18261670398415397010 34797466 226 16056583375138519659 3633792 109 18343305847486437050 3918712 181 18412818101280220336 4073 2 18260831488961770947 44249763 50 17631714088761643386 504579 68 18201143396593810669 54583773 228 18410849964142133509 5718773 13 9655569713185830605 59682541 52 17203613640208059422 6058803 2 17840580406816391003 6328613 192 18412263939177370145 6898599 12 18270961349354061975 7970288 3 9727640487782460504 > 605.18 21.86 3.14 1.17 9.73 1.37 -0.44 -19.73 -3.97 -0.61 0.35 -0.98 -0.17 -0.03 > 1353.06 > 317.8 > 2 5 10 $$$$