70563007 -OEChem-04262405133D 57 60 0 1 0 0 0 0 0999 V2000 -5.1174 1.8024 0.6955 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0996 -0.0121 2.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 -2.0527 -1.6187 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1919 0.1093 -0.6303 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9785 -2.2010 0.4932 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1181 -0.5515 1.5298 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9332 -0.1320 -0.1489 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9574 1.0211 0.1773 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4031 0.8968 -0.5276 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0877 -0.4414 -0.0773 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1907 0.3456 0.6444 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7993 2.2671 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2680 -1.4395 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1828 1.9036 0.5214 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1402 -1.6686 -0.2590 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5440 -0.5972 -0.6702 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2908 2.1124 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2791 -0.2321 -1.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6962 1.9748 -0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3175 0.6802 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4549 -0.3548 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3104 2.5500 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5874 -0.7711 -2.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2193 -1.8296 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4562 0.6694 0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7626 -1.6521 0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3554 -1.8300 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0677 -0.5673 0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7492 1.0052 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2548 0.8845 -1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2159 -0.3522 1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8611 2.4942 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3837 3.1494 0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1684 -1.4282 1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9044 -2.2937 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2189 2.3361 1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5717 -2.5286 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8378 3.0258 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3540 2.2452 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8733 0.6138 -2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3987 -0.2643 -2.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8589 -1.1398 -1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6642 2.0110 -1.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2920 2.8397 -0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3304 2.2332 -1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2853 2.3726 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1702 3.6379 -0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9574 -0.0463 -2.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6087 -0.6476 -2.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2631 -1.7695 -2.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7808 0.4815 2.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7551 -2.7948 -0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5394 -2.8559 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9711 -2.3794 0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8864 -1.4824 2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7850 -2.7506 1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1142 -3.0409 0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 11 1 0 0 0 0 2 51 1 0 0 0 0 3 15 1 0 0 0 0 3 53 1 0 0 0 0 4 21 2 0 0 0 0 5 26 1 0 0 0 0 5 57 1 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 32 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 13 35 1 0 0 0 0 14 22 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 27 2 0 0 0 0 24 52 1 0 0 0 0 25 28 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 M END > 70563007 > 0.8 > 1 > 22 1 -0.15 11 0.34 15 0.28 16 0.28 19 0.14 2 -0.68 20 -0.28 21 0.45 24 -0.29 25 0.16 26 0.34 27 -0.14 28 0.54 3 -0.68 4 -0.57 5 -0.68 51 0.4 52 0.15 53 0.4 56 0.15 57 0.4 6 -0.57 > 3.4 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 5 7 8 11 12 14 rings 6 16 20 24 25 27 28 rings 6 7 8 9 10 13 15 rings 6 9 10 16 17 19 20 rings > 28 > 8 > 0 > 0 > 0 > 0 > 1 > 9 > 0434B4BF00000001 > 99.905 > 61.003 > 11045977 3 18113618997587821939 11405975 8 18272365390825391914 12035758 1 18059563660561590898 12107183 9 18266462001480336649 12236239 1 17676211247329065596 12403259 226 18336538387070806444 12403259 415 17967243221752107580 12422481 6 18341896255687537291 12616971 3 18273208712007015998 12633257 1 18408605834100821481 12788726 201 17775300364738010272 13140716 1 18412823594806576825 13224815 77 18335134332191334501 13583140 156 17459444763005831789 13782708 43 16009021727852457146 14341114 176 18333734632282307977 14420673 8 18265333906819071850 14790565 3 18339931527103889292 14955137 171 18341335513400216176 15196674 1 18410291445086414445 15209289 33 18186517709114708675 15788980 27 18272364282718567607 1601671 61 18341616996924500940 17349148 13 17989203759183220086 17492 89 18335696191392166474 17844677 252 18335424560253462952 1813 80 17022903484287865125 18222031 100 15140678102767416799 19591789 44 18409443700399705326 19784866 170 18413113844749230079 19862831 5 9655587313687509653 20261772 1 18342455975872966319 20739085 24 18334863835119689284 20775438 99 11606801724318880385 21033648 29 17703210858902486856 21267235 1 18336550426517940034 22182313 1 18057607559849010654 22950370 63 18260550021830650128 23522609 53 18046096858660471028 23559900 14 18131358484152349318 2838139 119 14619409412017569705 335352 9 18339075995319251812 350125 39 18410014321270335744 3680242 22 18339931424071523744 392239 28 18336561477437157723 465052 167 18334583450948237490 5104073 3 18411979178239461912 633830 44 18412257372087718974 > 539.61 12.07 2.55 1.34 0.74 0.53 0.3 -2.16 -4.24 -1.1 0.01 0.42 -0.36 -0.29 > 1169.175 > 296.1 > 2 5 10 $$$$