52937414 -OEChem-04192402463D 42 44 0 0 0 0 0 0 0999 V2000 4.5988 -1.5522 0.2456 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1011 1.5507 0.3119 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4401 0.8888 1.1543 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3960 0.9828 -0.3645 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3937 -3.4825 0.3621 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1488 -0.2066 -0.8010 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1300 -1.3024 -0.0154 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4680 -0.4876 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8742 0.8058 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2261 0.4866 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0403 1.2577 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2662 1.4534 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2392 1.1152 -1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4541 1.4978 1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8523 1.2131 -1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 1.5957 1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8182 -0.6544 -2.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6450 -0.6720 1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5613 -0.5742 -1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4865 1.1573 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2203 0.0291 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9150 -0.9428 1.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8313 -0.8448 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0081 -1.0293 0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6964 0.0017 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 -2.2869 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0267 1.3899 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3920 -0.1549 -0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6819 0.9335 -2.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0648 1.6117 2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2654 1.1198 -1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6156 1.7829 2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1315 0.1216 -2.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5961 -2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7488 -0.8289 -2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8263 -0.7029 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4589 -0.4202 -2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9863 2.1072 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0506 -1.1058 2.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6833 -0.9096 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9964 -1.2440 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1178 -1.5280 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 26 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 10 2 0 0 0 0 4 25 2 0 0 0 0 5 26 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 42 1 0 0 0 0 8 18 2 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 16 2 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 22 1 0 0 0 0 18 36 1 0 0 0 0 19 23 2 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 25 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 52937414 > 0.8 > 1 295 125 194 136 66 322 287 206 55 310 258 28 83 311 291 88 309 132 279 6 274 264 271 91 65 190 283 166 317 212 263 15 50 235 98 306 184 140 312 199 222 308 262 324 89 60 38 137 96 332 119 63 259 31 276 296 240 147 269 230 305 228 82 233 334 156 249 292 266 152 173 76 14 299 251 219 225 49 122 67 77 8 146 226 85 229 37 47 94 128 188 247 297 220 210 3 165 282 316 87 307 236 52 246 331 218 172 143 304 202 298 135 138 16 244 153 18 101 239 250 277 161 176 195 238 72 86 207 29 97 139 189 273 168 151 54 198 160 227 73 159 179 183 294 105 114 33 248 209 325 41 126 20 205 241 64 104 32 62 265 103 303 275 112 39 213 217 17 44 187 57 27 46 330 7 116 293 99 171 109 26 177 141 164 9 134 21 208 93 243 223 200 214 70 108 71 5 110 144 45 329 280 145 285 74 36 2 95 61 4 224 131 180 326 157 102 78 127 107 10 242 170 56 192 158 315 81 24 260 19 211 216 59 40 12 281 319 43 245 278 35 182 333 120 335 30 272 13 84 201 320 232 154 300 90 100 253 174 121 175 318 302 69 301 92 181 185 167 289 270 284 197 148 314 286 221 234 328 25 193 178 290 163 323 42 255 257 252 75 196 111 237 155 215 203 142 321 23 268 22 186 113 123 118 51 288 58 149 150 48 115 34 117 204 11 191 130 129 80 267 68 106 261 254 327 169 79 124 133 231 256 313 53 162 > 37 1 -0.24 10 0.57 11 0.03 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.3 18 -0.15 19 -0.15 2 -0.36 20 -0.18 21 0.12 22 -0.15 23 -0.15 24 -0.15 25 0.62 26 0.77 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 5 -0.57 6 -0.48 7 -0.49 8 0.12 9 0.34 > 6.4 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 7 21 25 26 rings 6 11 12 13 14 15 16 rings 6 8 18 19 22 23 24 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0327C2C600000001 > 88.145 > 35.536 > 10 15 13110963132259593321 10299344 5 18202567297398545349 106641 1 16988839506448438376 11135609 127 12613047123791908558 117089 54 17983019951788172446 13533116 47 18412261765829005440 13540713 4 15214733591185819524 13540713 5 15911334693353584764 13668630 136 17749108911369020857 13673619 4 18411980260587414252 13685833 64 18335421274582174592 13885169 127 18333731287262913853 14028597 1 17274550840698734499 14216079 64 18409729551953384871 14251764 18 17846501456165192708 14429380 56 9295288313610455971 14598715 104 13326579506346621643 14767858 380 13190336872658553927 15064981 194 12757449241173144893 15183329 4 18411697698988862931 15326921 28 16771846338336752345 15352257 5 18259988205844060523 15419008 91 17604972866785205917 15475509 35 18201710731466325650 15510800 12 18338812121657298094 155225 6 11022948800575662650 17134984 74 17748825199084101994 18335252 98 18407759240687003956 19301679 30 17702674241820766190 20105231 36 16515689949127855329 2026 5 18115302268270634362 20721686 124 8286212647529622152 21150785 3 16298385781516378996 21344244 181 18040157318458757562 22224240 67 13183021821873404581 22956985 138 17271748083113166086 23522609 53 17986138359362814425 23569943 247 18341889650466563299 23576562 1 13768793289916516246 28498 318 18407755933372230213 3004659 81 16588301730848330437 312425 54 17203035383001991090 328310 630 7997964700285834627 33382 64 18411699864279900080 33532 11 18410854373886902083 34797466 226 17095243661309373844 406291 66 18267583512458649026 4073 2 17841985877963717896 437815 12 17603587448116808461 439807 62 18409729543089078674 44880568 143 16805602534487629356 46194498 28 17385722521939657980 465052 167 18343865503057530524 5104073 3 15338294336907819665 54039377 194 18270401582425100438 5470011 282 17967254213127234756 5718773 13 18115866296766911138 59755656 215 17240479217532158339 6058803 2 16698906128182125669 999808 66 18260272958281439347 > 505.48 25.58 2.17 1.36 10.81 1.4 -0.14 16.37 1.4 -4.76 0.4 2.13 -0.05 -0.23 > 1076.655 > 281.1 > 2 5 10 $$$$