74977424 -OEChem-09042107463D 50 53 0 1 0 0 0 0 0999 V2000 -3.6827 -0.5852 0.6738 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 0.2199 -0.2376 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3419 2.4207 -1.3248 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0465 1.1521 0.7296 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6822 1.9015 2.2634 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3472 -1.1704 -1.6995 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 -1.0818 0.0379 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4237 -4.3429 0.2898 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3239 1.9467 -0.3736 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0472 2.1695 -0.1114 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1202 1.1018 -0.3543 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0595 1.7569 0.9877 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5001 -0.2997 -0.4666 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5792 0.3099 0.8359 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5469 -1.4052 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -0.7111 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6999 -0.3710 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0279 -2.0491 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6744 -1.3584 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1242 1.0302 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 -3.0392 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2986 -2.6954 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4212 0.2392 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5804 1.2759 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8863 0.4235 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5319 0.9848 -1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6245 0.0363 1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9159 1.1588 -1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0083 0.2102 1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6540 0.7716 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5268 3.1103 0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6751 1.3270 -1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1963 2.4329 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8789 -0.3413 -1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0870 0.0180 1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1802 -1.4388 0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0614 -2.3828 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9902 2.7190 -1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4567 2.0337 0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0137 1.7054 2.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0013 -1.8885 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0735 -2.3410 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0556 -3.4685 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9199 2.3011 -0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3944 -4.3998 0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9746 1.2884 -2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1363 -0.4009 1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4189 1.5947 -2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5832 -0.0909 1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7316 0.9069 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 38 1 0 0 0 0 4 11 1 0 0 0 0 4 39 1 0 0 0 0 5 12 1 0 0 0 0 5 40 1 0 0 0 0 6 15 1 0 0 0 0 6 41 1 0 0 0 0 7 19 1 0 0 0 0 7 23 1 0 0 0 0 8 21 1 0 0 0 0 8 45 1 0 0 0 0 9 20 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 19 22 1 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 30 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 74977424 > 0.8 > 4 219 171 258 210 184 264 163 265 304 315 212 297 308 54 259 287 268 151 101 242 288 316 244 298 129 291 159 311 2 253 263 230 257 96 322 283 319 280 208 241 189 309 36 206 67 278 269 300 214 276 158 187 97 204 282 160 43 233 226 68 123 91 120 164 179 110 8 216 177 307 161 92 285 13 134 148 277 31 49 236 245 85 165 181 7 37 81 84 318 65 284 155 255 117 324 58 320 186 23 183 109 178 306 218 103 24 198 15 317 203 114 281 173 302 126 321 22 112 145 9 191 254 69 51 194 152 272 104 136 196 249 132 190 62 105 261 139 34 21 305 239 267 256 234 197 25 250 232 75 227 40 252 122 45 162 266 180 211 235 170 176 33 90 237 78 64 115 150 270 26 192 113 63 127 154 5 224 133 121 209 80 169 19 52 215 76 88 77 1 82 205 118 16 46 111 138 273 116 313 137 172 174 188 12 168 79 199 271 149 167 290 279 6 86 274 128 59 124 293 229 95 57 28 175 238 289 202 220 100 93 60 14 35 20 140 107 228 295 106 153 217 222 32 130 53 42 27 246 299 102 157 41 108 251 47 39 94 17 30 141 10 260 144 3 221 301 156 73 195 207 182 29 38 119 147 185 275 142 201 71 166 98 99 55 312 48 143 323 231 243 66 89 87 247 286 56 240 213 296 314 225 50 18 70 223 310 146 11 131 44 125 135 74 83 200 248 72 61 292 193 303 294 262 > 43 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.28 14 0.56 15 0.28 16 0.08 17 0.09 18 -0.15 19 0.08 2 -0.36 20 0.47 21 0.08 22 -0.15 23 0.05 24 -0.14 25 0.03 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.15 43 0.15 44 0.15 45 0.45 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.15 6 -0.68 7 -0.16 8 -0.53 9 -0.57 > 5.2 > 17 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 1 10 11 12 13 14 rings 6 16 17 18 19 21 22 rings 6 25 26 27 28 29 30 rings 6 7 17 19 20 23 24 rings > 30 > 0 > 5 > 0 > 0 > 0 > 1 > 5 > 0478109000000004 > 100.6687 > 86.363 > 10 15 17967542267529963224 10906281 52 18338530698351316822 11007060 377 18337114587303960200 11135926 11 18338230471499912741 11136131 41 18115578233015287938 11315181 36 16877946057299125557 12107183 9 18261383413939767802 12236239 1 18202562860676190710 12390115 104 18342750597829044250 12422481 6 17530965740194226628 12838862 33 18338502080789479753 12925494 130 17912069858075044848 13583140 156 16443065031889308425 13631057 29 18272082838608786703 14068700 675 18272083963626675509 14251764 18 18333730239248299188 14466204 15 18409446956096042992 14790565 3 18408326566832395748 15021287 119 17168144576845144796 15131766 46 15866057930567319782 15183329 4 18407762551832534748 15461852 350 17917712452736715292 15927050 60 18410011035827050570 17093844 174 12612752436588459725 17980427 23 17313393300805039637 18608769 82 18339646762509219219 18681886 176 18339072795716471617 21236236 1 18411136956585113727 21792961 116 11815629544475898992 23035841 295 10159701296031348044 23559900 14 18128250293081558184 23569917 315 18409451384223922322 23569943 247 17344088281688833558 23576562 1 17898300643631124444 2838139 119 18333166180665950884 3178227 256 18335153002477649521 335352 9 18408886270228060236 3383291 50 18341611585208407074 3411729 13 18188208685268880682 34797466 226 16415197923238192576 350125 39 18410012165043577465 397830 11 14418712427452402820 4098825 35 14764083219796782114 484989 97 18121215648337653195 5104073 3 18263651671097317419 5385378 56 18339088064203805275 5486654 2 18411985754277424988 5758199 1 18342181050584375289 59755656 520 18408317809067317654 6058803 2 17912075050600392515 6328613 192 18335708303790823860 6371009 1 18408602586779017780 6669772 16 18201445735884062894 7226269 152 18201723951186044376 9981440 41 18334862697296254315 > 564.56 17.61 3 1.15 15.14 2.75 -0.16 -7.45 1.59 -2.5 -0.11 -0.48 -0.46 -1.41 > 1238.237 > 300.6 > 2 5 10 $$$$