69818478 -OEChem-04172420583D 38 39 0 1 0 0 0 0 0999 V2000 1.1882 1.1625 -0.9185 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5056 1.2692 0.4493 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4222 2.6212 -1.0175 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3585 -0.7515 -0.5988 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6782 1.0422 -0.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 -0.7277 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2826 0.6511 -0.1591 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7296 -1.8076 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0578 1.4877 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0244 -2.4869 0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5773 -2.1260 -0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4367 1.6216 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1470 0.8517 -0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1043 2.4577 0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 -3.4845 1.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2804 -3.1237 -0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3053 1.1856 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0142 -3.8027 0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0540 2.7914 1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2588 2.1556 1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5616 0.5227 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5238 -1.5095 -0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6402 -0.7207 -1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6844 -0.9996 -0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0438 0.5948 0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9179 -2.2461 1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3466 -1.6184 -1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1742 0.1263 -1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0328 2.9690 1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3957 -4.0129 2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1762 -3.3734 -1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6536 -4.5795 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0180 3.5476 2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1514 2.4259 1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2471 1.9043 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1995 -2.4965 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0683 -1.0178 -1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1651 -1.6320 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 12 1 0 0 0 0 2 35 1 0 0 0 0 3 12 2 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 21 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 12 1 0 0 0 0 7 25 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 26 1 0 0 0 0 11 16 2 0 0 0 0 11 27 1 0 0 0 0 13 17 2 0 0 0 0 13 28 1 0 0 0 0 14 19 1 0 0 0 0 14 29 1 0 0 0 0 15 18 2 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 32 1 0 0 0 0 19 20 2 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 69818478 > 0.8 > 1 23 62 77 215 301 263 61 243 165 260 264 13 102 205 236 334 78 228 316 135 96 75 183 171 235 104 33 209 338 122 69 282 227 307 4 68 325 226 297 300 72 141 180 306 333 49 244 129 238 231 327 53 208 184 64 283 259 289 247 213 124 167 35 164 86 296 272 22 54 93 145 133 216 324 234 5 24 40 268 311 194 326 196 271 157 80 295 36 109 85 76 187 73 203 239 34 290 139 221 168 51 29 90 71 175 60 265 43 275 38 120 18 291 50 246 140 257 254 237 6 130 206 91 108 232 55 39 174 176 178 302 52 148 63 331 2 56 149 158 179 225 223 287 159 230 134 82 66 256 10 240 172 106 251 132 253 182 45 166 57 92 336 103 114 117 155 249 41 70 137 107 173 25 329 266 26 89 305 37 67 304 128 121 31 47 277 138 21 163 207 278 202 3 317 97 27 279 303 161 224 315 160 328 298 12 32 192 150 280 322 115 118 20 147 201 190 276 330 84 255 170 15 95 294 318 105 313 44 335 125 185 46 212 152 126 267 188 156 181 113 99 323 193 245 270 218 219 74 7 288 320 261 88 204 258 189 199 81 211 144 131 101 151 48 220 273 83 100 262 200 197 332 319 98 191 19 110 248 153 274 123 250 312 252 79 17 299 111 9 210 30 198 59 241 186 177 146 8 142 116 293 217 58 94 314 112 281 242 87 127 292 214 309 136 65 143 222 162 16 233 14 169 42 310 308 119 195 11 154 28 229 285 284 337 286 269 321 > 32 1 -0.36 10 -0.15 11 -0.15 12 0.66 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 0.63 22 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.5 4 -0.43 5 -0.57 6 0.14 7 0.34 8 -0.14 9 0.08 > 7 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 3 2 3 12 anion 6 8 10 11 15 16 18 rings 6 9 13 14 17 19 20 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0429586E00000001 > 64.797 > 35.589 > 10090160 65 18408320007995439213 104564 63 17688885550049077964 108634 29 18196664118601638334 1100329 8 18195240255322746064 11578080 2 17389951049859139532 12156800 1 17762587961383818114 12507560 14 16754381510034566000 12553582 1 17472990497247069222 12788726 201 17758967313186464162 13032168 30 18130515218309706881 13052359 8 18118968237626226728 13083527 12 18118104884385045698 13140716 1 18339649918903421762 13402501 40 17902518426086210771 14178342 30 17909259187966822840 14787075 74 18198902702531791853 14931854 50 18268423702149438807 17138139 8 17984967448451014455 20442098 301 17693100656306613531 21421861 104 18195821660887756217 22393880 68 18338802191132942117 22445834 79 17907593431771442152 2255824 54 18192447276887222772 23419403 2 16769300199475290738 23559900 14 17270325267268177853 238 59 18191324709574165914 3052486 1 17977085075139635314 34934 24 18059855052380573541 352729 6 18123485018577073452 3797600 57 17988917843009923762 392239 28 18129644349334447290 4409770 3 17758973892918183958 5171179 24 16836283603333897552 5486654 2 18341053024922402788 6287921 2 18055345843156753402 6438718 38 17697900394013777142 6992083 37 17115796514144365433 7097593 13 17620484510383179896 81228 2 17977113675764715252 90316 7 16895677563291930371 > 423.4 6.76 4.82 1.2 4.43 2.9 0.26 -1.84 -1.1 -2.15 1.35 -0.05 0.12 -1.88 > 898.907 > 235.5 > 2 5 10 $$$$