647659 -OEChem-04262416443D 49 51 0 0 0 0 0 0 0999 V2000 3.5700 2.0609 -1.1865 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3098 0.7452 1.3493 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4327 -1.2865 -2.6898 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3426 -2.9760 -1.3780 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8825 0.2976 0.0856 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5517 1.3212 1.1228 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2814 2.2210 -0.0215 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6817 4.3020 -1.5040 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2241 -1.0299 1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9890 0.2964 2.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0185 -1.5426 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7815 -1.1743 -0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1276 -2.3905 1.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2488 1.5417 0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6535 -1.6535 -1.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7626 -2.5013 -0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9998 -2.8699 0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6360 2.4331 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 1.2159 0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 0.5353 1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2339 0.2284 0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6641 -0.1047 -2.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2082 3.4555 -0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2022 -3.8373 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 1.1270 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7591 -0.7413 1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4532 1.0550 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1376 -0.8133 1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9846 0.0848 0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0446 -0.9063 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5792 -1.7802 2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2717 0.1665 2.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9314 0.6153 2.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2845 1.8854 0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4758 -0.5215 -1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3004 -2.6813 2.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3511 -3.5223 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6094 1.1728 1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8532 -0.4241 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2803 -0.1423 -2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2403 0.7767 -2.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4407 -0.0331 -3.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6951 -4.7653 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 -3.3220 0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 -4.1165 -1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1115 -1.4524 1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1124 1.7542 -0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5516 -1.5698 1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0579 0.0285 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 15 1 0 0 0 0 3 22 1 0 0 0 0 4 16 1 0 0 0 0 4 24 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 34 1 0 0 0 0 7 18 1 0 0 0 0 7 19 2 0 0 0 0 8 23 3 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 17 2 0 0 0 0 13 36 1 0 0 0 0 14 18 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 37 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 25 1 0 0 0 0 21 26 2 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 647659 > 1.2 > 53 214 49 179 301 125 82 240 295 210 13 66 111 86 162 150 321 7 148 293 253 84 146 157 158 299 121 318 15 102 276 251 250 31 143 218 177 163 97 181 273 288 246 168 211 314 269 101 275 322 284 83 1 180 126 65 296 96 204 99 117 113 215 274 3 41 67 43 172 272 145 248 37 71 196 107 262 136 257 59 70 289 287 131 8 298 285 235 17 311 112 243 317 78 206 256 45 130 304 21 114 217 109 236 39 98 51 89 306 12 88 320 106 258 222 138 316 11 209 280 194 77 118 79 231 195 315 44 228 212 254 33 249 255 2 281 208 278 129 312 261 144 95 232 62 149 32 24 155 30 132 279 156 140 120 239 35 175 302 36 238 202 178 165 190 5 197 23 58 308 85 92 207 292 76 142 203 119 25 16 34 26 265 225 108 266 186 263 324 81 133 153 271 182 221 252 226 237 72 104 244 300 174 305 171 154 135 159 75 94 268 47 245 57 46 205 27 55 297 198 247 127 50 303 10 227 216 134 6 192 183 173 161 54 90 63 187 319 309 28 9 282 152 22 310 40 91 283 233 189 242 105 38 141 229 60 56 52 137 307 220 230 18 170 20 290 169 184 259 277 116 199 185 213 219 87 151 191 323 234 64 291 115 223 139 73 69 286 48 122 4 93 42 193 19 313 267 123 176 167 103 80 110 29 166 74 160 124 61 188 224 260 14 68 270 147 128 100 200 201 164 294 241 264 > 37 1 -0.19 10 0.37 11 -0.14 12 -0.15 13 -0.15 14 0.22 15 0.08 16 0.08 17 -0.15 18 0.25 19 0.3 2 -0.28 20 0.46 21 0.08 22 0.28 23 0.54 24 0.28 25 0.19 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 34 0.4 35 0.15 36 0.15 37 0.15 4 -0.36 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 6 -0.85 7 -0.57 8 -0.56 9 0.14 > 9 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 8 acceptor 5 2 7 14 18 19 rings 6 11 12 13 15 16 17 rings 6 21 25 26 27 28 29 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0009E1EB00000035 > 84.0932 > 45.676 > 11014199 57 17335335417216916754 11578080 2 17750787749914271399 12422481 6 18268731432018474139 12553582 1 18269265940925236202 12597179 24 18122058702956719181 12633257 1 17632021960791945906 12788726 201 18264188288732820825 14251751 93 18337951190929652448 14840074 17 18264503929984415120 15420108 30 17632307727100887411 15439362 3 17546440081939113632 16752209 62 18199447974858875458 20691752 17 18120407331223309811 23598288 3 18408877417483148984 3027735 51 17917131867020361998 3298306 158 18197212547059420560 338550 245 18341058441398226966 3411729 13 17843422686906874145 35225 105 18272357659821222141 469060 322 18341324582782184111 6669772 16 17829601761300412817 9862522 239 18343015549887258139 > 551.11 9.44 4.25 2.03 15.42 0.71 -1.09 2.02 3.8 -3.3 -1.79 -1.41 -0.29 0.03 > 1184.279 > 305.9 > 2 5 10 $$$$