443023 -OEChem-03282407483D 56 59 0 1 0 0 0 0 0999 V2000 1.0360 1.4322 1.0169 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0287 -1.7595 0.6031 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4398 2.2423 -1.2217 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5376 -1.9306 -1.5640 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8505 -2.1113 0.7316 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8265 1.6862 1.5623 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0022 0.0541 -0.5539 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0520 -0.0329 -0.2296 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5994 -0.4051 -0.4540 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6485 0.4225 -0.3043 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4776 0.0960 0.7005 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4752 -0.3913 0.7003 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1258 1.7363 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0935 -1.8207 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9502 0.0853 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9618 -0.2963 0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7358 -1.0175 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7229 0.6596 1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5287 1.1783 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5773 -1.1642 -0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 1.1682 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9505 -1.0763 -0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0961 -1.0277 0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0961 0.7476 0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6727 0.0651 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7100 -0.1202 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4432 2.2237 -2.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6080 -1.5078 -2.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4696 -2.0975 2.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9634 2.9617 0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0864 -0.2571 -1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1813 0.5527 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3176 -0.4915 1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2684 -0.0863 1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1943 2.3913 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8513 2.2784 0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2686 -2.2190 -1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8430 -2.5095 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2913 -1.8731 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2496 1.3393 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9305 2.0419 -0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9988 -1.9089 -0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3744 -0.8037 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3096 -0.7362 -0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9214 3.1412 -3.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4191 2.1918 -3.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0121 1.3663 -3.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1579 -0.5654 -3.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1378 -2.2756 -3.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6020 -1.3944 -3.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7107 -2.0869 2.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1307 -1.2314 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0670 -3.0076 2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9840 3.4344 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5779 3.5946 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4601 2.8654 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 21 1 0 0 0 0 3 27 1 0 0 0 0 4 22 1 0 0 0 0 4 28 1 0 0 0 0 5 23 1 0 0 0 0 5 29 1 0 0 0 0 6 24 1 0 0 0 0 6 30 1 0 0 0 0 7 25 1 0 0 0 0 7 43 1 0 0 0 0 8 26 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 23 1 0 0 0 0 17 39 1 0 0 0 0 18 24 1 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 443023 > 1 > 1 7 5 10 2 9 4 6 8 3 > 34 1 -0.56 11 0.42 12 0.42 13 0.28 14 0.28 15 -0.14 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.56 20 -0.15 21 0.08 22 0.08 23 0.08 24 0.08 25 0.08 26 0.08 27 0.28 28 0.28 29 0.28 3 -0.36 30 0.28 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.45 44 0.45 5 -0.36 6 -0.36 7 -0.53 8 -0.53 > 7.2 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 9 10 11 13 rings 5 2 9 10 12 14 rings 6 15 17 19 21 23 25 rings 6 16 18 20 22 24 26 rings > 30 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 0006C28F00000001 > 131.7762 > 61.381 > 10299344 5 18411139125712435770 10554248 39 18333447638531377654 10638233 991 18335709385199468452 10906281 52 18338817653152467659 12166972 35 18130505335859263753 12236239 1 18410014325153541440 12616971 3 18335703818995108146 12788726 201 18129960991704311768 13533116 47 17967813817633695122 13782708 43 16056879177904499311 14068700 675 18060700602360334273 14251764 18 18411418401518126610 14790565 3 18410300219662558201 14856354 85 18201722877507082327 15183329 4 18411419513904015438 15250474 111 18341885307727080158 15276724 80 18040435490479172836 1577012 14 18412265030072312872 15840311 113 17531254950117315685 18927931 339 17632297921869574319 20567600 75 16371000780942598955 21033648 29 15719385166285359365 21267235 1 18130508630642218843 21709351 56 18201432602132085525 21814621 53 15357969045199213472 2303208 19 15864075359892230146 23081809 10 18411701001760346770 23522609 53 18266764461377689249 23559900 14 17894910775925088600 23569914 152 16306496685621980247 23569943 247 17169539714771169930 24771293 8 18272081756140333208 3004659 81 18410860945761631042 34797466 226 15574723494955330294 394071 54 17023191577999349572 397830 11 15865216743172492521 4015057 19 18187085108696667609 4073 2 17604721100381435914 4093350 32 15430332343200535630 5104073 3 18335421300626344386 59755656 215 16702311139097794925 59755656 520 18113054948619171467 6328613 192 18335145318622991865 9831232 110 17703238291608225622 > 570.43 20.19 2.43 1.76 0.78 0.72 -1.15 0.51 -2.15 0.53 -0.13 -0.51 0 -5.72 > 1236.658 > 316.9 > 2 5 10 $$$$