46597390 -OEChem-04262405513D 41 43 0 1 0 0 0 0 0999 V2000 1.4771 0.9072 -0.7341 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6988 -3.6901 1.3832 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8497 -0.1259 -0.9843 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.1409 1.3080 0.5192 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 -2.5064 -0.2708 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9887 0.2631 -0.1585 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5125 3.3589 -0.0125 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0204 3.4810 0.0906 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8777 3.7153 1.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 1.9652 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6573 4.6362 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3921 1.6060 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3438 -0.1389 -0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5357 0.2396 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8427 -1.4360 -1.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7302 -2.7926 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0936 -3.2575 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4813 -2.0080 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4526 -2.4208 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6724 -0.8428 1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6147 -1.6684 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8346 -0.0902 0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8057 -0.5030 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0464 4.1487 -0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5885 2.5871 0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8465 2.9703 2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0034 4.7294 1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0525 5.5486 -0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6069 4.8417 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8735 4.4121 -1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1265 2.2457 0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4086 -0.3777 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8407 -1.2973 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4806 -1.7336 -2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8974 -2.6024 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3444 -3.6788 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9887 -4.0764 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3135 -3.3271 -1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 -0.5120 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3493 -2.0202 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9496 0.8113 1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 16 2 0 0 0 0 3 6 1 0 0 0 0 4 6 2 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 2 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 M CHG 2 3 -1 6 1 M END > 46597390 > 0.8 > 1 37 31 298 290 63 150 95 240 334 332 105 86 245 228 43 287 199 217 361 25 208 331 155 338 36 343 87 358 161 172 198 27 304 206 34 77 165 131 151 280 210 315 12 201 267 216 53 274 351 344 241 311 100 225 244 56 118 283 282 135 301 259 104 186 357 42 41 28 10 132 296 337 128 270 278 164 207 101 293 269 265 70 26 84 45 209 174 54 219 183 178 355 360 347 69 40 276 85 328 93 160 264 365 83 74 20 323 94 38 149 299 215 250 313 368 140 268 230 238 49 145 141 370 32 202 292 142 65 121 194 110 364 14 122 173 190 163 260 116 327 58 256 233 106 67 21 64 154 310 272 320 196 138 248 184 158 187 33 129 130 98 102 175 263 137 79 285 297 81 44 218 52 168 22 349 8 72 6 76 107 156 366 295 321 136 139 126 336 300 133 249 109 189 333 13 18 326 203 19 261 124 166 48 191 231 204 353 111 356 182 15 319 253 61 275 148 177 200 75 307 108 303 251 153 339 341 312 317 117 294 23 346 305 286 91 60 325 213 180 362 288 169 192 66 68 92 350 236 345 247 354 273 114 78 82 120 24 62 318 232 284 277 242 359 322 16 226 342 214 57 352 2 185 252 127 80 143 99 46 162 55 308 302 113 257 227 35 316 220 330 239 115 147 235 157 170 123 5 171 3 289 181 195 47 324 176 223 205 229 134 4 291 96 89 197 335 144 7 30 73 314 309 211 306 51 11 50 17 329 348 90 369 255 167 159 271 9 234 222 254 188 88 119 29 262 363 212 281 246 224 97 279 39 243 112 146 152 193 59 258 221 266 179 103 237 340 125 71 367 > 33 1 -0.28 10 0.05 11 0.09 12 -0.15 13 -0.04 14 -0.15 15 0.48 16 0.54 17 0.3 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.13 24 0.1 25 0.1 26 0.1 27 0.1 3 -0.52 31 0.15 32 0.15 38 0.15 39 0.15 4 -0.52 40 0.15 41 0.15 5 -0.66 6 0.91 7 -0.01 8 -0.19 9 -0.2 > 6.6 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 5 1 10 12 13 14 rings 6 18 19 20 21 22 23 rings > 23 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 02C7050E00000001 > 55.76 > 35.605 > 10074138 170 16386172671248239083 104564 63 17689171014750154854 10675989 125 18341048605749695657 11221954 11 17908431603292091974 11370993 70 17908976956780650437 11578080 2 16975298754059035474 12038231 1 18339361988860442557 12403260 363 17907847749865002078 12769317 202 18335685157731543893 13122387 1 18411705408645296925 13140716 1 18334861593199768242 14466204 15 18339350994023415024 192875 21 17910378812757543206 19591789 44 14086836408660174591 19930381 70 18337952410974722797 20621476 13 18410007758375795205 20905425 154 18197218040317395412 21197605 99 17474131812351558193 21344244 78 17829022348431807531 22749437 52 17621596545972112496 23227448 37 18125442162112106375 23558518 356 17907012134107849479 23559900 14 17547850115238195928 238 59 17983290718666511127 3014063 31 18194120707651682141 35225 105 15512150378460527916 3524813 1 18114175302968386861 469060 322 15096212053376107464 474 4 18268430311798027835 5171179 24 18056475042379070978 5939293 188 18339356487070302016 6438718 38 17048495428824822381 7226269 152 18336283305532877798 7471813 234 18121486956314176751 7832392 63 18341617009735868247 84936 182 18339359768151016123 9709674 26 17619351347707244804 9981440 41 17907288102920929410 > 439.89 6.18 5.9 1.07 0.04 0 -0.12 4.79 0.44 -0.19 0.04 0.16 -0.08 0.92 > 937.675 > 246.8 > 2 5 10 $$$$