52937312 -OEChem-04242421563D 39 41 0 0 0 0 0 0 0999 V2000 5.6204 -0.7303 0.9795 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.6057 1.9758 0.8200 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7915 -1.1070 0.1414 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2494 -1.6863 -0.5287 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 1.8540 -1.4516 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0489 -1.1723 1.9114 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1372 0.2580 0.4526 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7809 0.4007 0.2110 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0291 0.3244 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4615 -0.6378 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5543 -0.7954 -1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2202 0.9628 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3671 0.8269 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2705 -1.2765 -1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9363 0.4818 0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7733 -0.1532 0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5041 0.4455 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5242 0.1447 0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1340 -0.6294 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8377 1.0026 -0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3984 1.1356 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0175 -0.9577 -0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7659 1.0240 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3850 -1.0692 -0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2592 -0.0784 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3635 -0.5434 1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1724 -1.3037 -2.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5783 1.8335 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4102 1.5831 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9057 -2.1487 -1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3487 0.9911 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6078 0.8279 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7752 -0.0693 1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8594 1.0913 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0276 1.9998 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4036 -1.7634 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7616 0.6513 0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7705 -1.9270 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3240 -0.1649 -0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 26 1 0 0 0 0 2 23 1 0 0 0 0 3 10 1 0 0 0 0 3 16 1 0 0 0 0 4 19 2 0 0 0 0 5 20 2 0 0 0 0 6 26 2 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 34 1 0 0 0 0 8 20 1 0 0 0 0 8 26 1 0 0 0 0 8 37 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 12 15 2 0 0 0 0 12 28 1 0 0 0 0 13 17 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 22 24 2 0 0 0 0 22 36 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > 52937312 > 0.8 > 2 278 126 77 239 49 208 235 286 217 242 281 225 236 259 29 19 234 46 167 31 184 7 50 243 47 141 183 190 165 137 262 233 189 296 295 4 175 256 25 238 247 290 240 149 153 144 215 275 125 38 186 216 155 16 150 160 84 36 56 232 88 98 45 110 170 74 251 138 282 89 179 9 261 142 76 128 293 273 166 213 271 280 133 55 257 39 287 263 265 92 83 195 101 163 210 284 12 69 106 48 52 148 188 272 154 109 28 94 197 169 17 164 90 41 289 285 14 134 121 196 104 108 80 40 87 78 147 297 283 266 159 72 66 130 204 70 6 246 185 209 131 230 129 71 174 140 255 200 151 123 82 86 244 193 152 73 120 61 44 203 221 139 13 298 267 26 182 212 124 24 20 57 192 65 258 35 67 252 5 264 59 279 249 237 177 248 206 223 219 224 161 145 253 105 11 268 136 214 187 43 64 180 22 3 34 178 93 10 291 91 23 115 63 27 241 97 75 229 99 111 218 15 37 143 194 181 107 96 60 1 260 8 122 33 227 254 270 113 30 274 277 58 51 21 18 127 172 85 62 202 103 198 250 132 222 292 42 162 79 100 117 220 205 211 199 245 269 191 112 294 171 288 228 207 158 176 81 32 116 146 118 168 54 276 68 201 173 114 231 157 135 53 102 156 226 119 95 > 37 1 -0.24 10 0.08 11 -0.15 12 -0.15 13 -0.18 14 -0.15 15 -0.15 16 0.34 17 0.12 18 0.12 19 0.57 2 -0.19 20 0.62 21 -0.15 22 -0.15 23 0.19 24 -0.15 25 -0.15 26 0.77 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 34 0.37 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.57 5 -0.57 6 -0.57 7 -0.55 8 -0.49 9 0.03 > 6.4 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 5 1 8 17 20 26 rings 6 18 21 22 23 24 25 rings 6 9 10 11 12 14 15 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 9 > 0327C26000000002 > 71.5932 > 40.608 > 10299344 5 18261108582164010195 10533779 47 16371012858311482201 10666366 153 15719386201468007574 10883706 142 18041001735621393355 11181472 205 18261682484806581284 11315181 36 15482673477670341779 11408170 132 17916320354429861500 11638347 137 17312823762255552826 11719270 70 17917714587109257894 12089408 11 18410292523064923627 12838862 33 17418082200989774325 13673619 4 11386368162041540175 14170010 4 15267341842935844658 14251764 18 18408040723277651182 14251764 46 18410856568229737159 14344974 52 16988835095875779857 14347424 109 18040713689286846640 14429380 56 13901900125231795242 150020 25 15841834455796867606 15183329 4 18131639975892301233 15419008 47 16343699919840525721 15461852 350 18130791204708622983 15840311 113 17676490566738531228 15849732 13 15698000747119764597 16120349 18 17894909663634092860 19315958 150 16515689970676543944 20105231 36 14129059196906428688 20281389 69 18040152924427469396 20554085 129 17632287970019568178 21049683 271 9583513226902013594 21150785 3 12751518478914399498 21267235 1 12540697020035621359 21591340 7 18334853935699989759 22224240 67 15626222429272168774 23559900 14 16988555832374632291 246663 6 12757151268556981354 249057 3 15697995266804538453 2835820 82 17677884631619675082 28498 318 17022897939585364274 3009799 131 16917069966443506258 3178227 256 13118001119416897844 328311 84 15357695279957415338 4073 2 18408893949324604303 59755656 520 17821725074621043523 > 498.2 29.98 1.45 1.17 16.3 0.15 -0.07 6.65 -3.94 0.86 0.13 -2.2 -0.09 -2.6 > 1066.746 > 277.7 > 2 5 10 $$$$