70580528 -OEChem-05132405323D 54 57 0 1 0 0 0 0 0999 V2000 2.8994 -2.6718 0.0018 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1267 0.2579 -1.9632 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1627 -2.0416 1.3655 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3812 -1.6741 0.0289 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8413 -0.6231 -0.6161 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0111 0.3000 -1.7439 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9533 -0.1237 0.1630 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0796 1.1323 -0.0500 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3040 1.0388 0.6116 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0790 -0.1853 0.0048 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2545 0.3445 -0.5470 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2088 -1.3115 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0051 2.2794 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2290 -1.4936 0.0581 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5573 -0.2882 0.5596 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3985 1.8275 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0846 2.3500 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2587 -0.4099 1.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5108 2.2632 0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2164 1.0780 0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4694 -0.4754 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6467 -0.6053 2.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3231 -1.3945 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3233 1.2600 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7955 0.2546 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4239 -1.2160 -0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 0.1280 -1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8961 1.2504 -1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1872 0.8978 1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1771 0.0340 -1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1246 -1.1651 -1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7819 -2.2341 -0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7135 3.2245 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0060 2.4347 1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7064 -2.2503 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1046 1.9885 0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7163 2.4480 -0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5725 3.1748 0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1087 2.6058 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9687 0.3053 2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3697 -0.3685 2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6863 -1.4088 1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5074 2.1799 2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 3.2008 0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3983 -1.6493 2.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9800 0.0176 2.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6654 -0.4470 2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0788 -0.6800 -2.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3253 -2.8809 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7518 2.2445 -0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7756 1.0529 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9973 0.6656 0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9289 -2.0531 -1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6697 -0.1152 -0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 11 1 0 0 0 0 2 48 1 0 0 0 0 3 14 1 0 0 0 0 3 49 1 0 0 0 0 4 21 2 0 0 0 0 5 25 1 0 0 0 0 5 54 1 0 0 0 0 6 27 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 36 1 0 0 0 0 16 37 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 24 2 0 0 0 0 21 25 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 26 2 0 0 0 0 24 27 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 M END > 70580528 > 0.8 > 1 2 > 22 1 -0.15 11 0.34 14 0.28 15 0.28 19 0.14 2 -0.68 20 -0.28 21 0.45 23 0.01 24 -0.14 25 0.34 26 -0.14 27 0.54 3 -0.68 4 -0.57 48 0.4 49 0.4 5 -0.68 50 0.15 53 0.15 54 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 13 16 rings 6 15 20 23 24 26 27 rings 6 7 8 9 10 12 14 rings 6 9 10 15 17 19 20 rings > 27 > 7 > 0 > 0 > 0 > 0 > 1 > 9 > 0434F93000000001 > 88.916 > 61.003 > 10366900 7 18260552229269838857 10498660 4 17822004285754019148 10693767 8 18131351869650272558 11961588 58 17603874442004882316 12011746 2 18408326604864505260 12236239 1 17967251975006109461 12403259 415 18334286578925617181 12553582 1 18272357681301255132 12596602 18 13984661464686761333 12730499 353 18408608092805525114 12788726 201 18335419028473009161 13140716 1 18124296461930859915 13224815 77 18335979800629649313 13533116 47 17489306437959747785 13944108 23 16317514724288399189 14931854 50 18410019801822419604 15163728 17 16444452487268567877 15196674 1 18412261696882642745 15788980 27 12607402169836170634 16752209 62 18341045220908517952 16945 1 18343011225018688896 17492 54 18188224164715773436 18186145 218 18260258629547723073 18608769 82 18189623898383275123 19862831 5 18411700963496304080 200 152 17775284958499882049 20775530 9 15624273944649889308 20871999 31 18410582760223512396 21267235 1 18343871008477473695 221357 26 18343021086000083620 2215653 11 18341888602472586573 22393880 68 18336821996472066540 23522609 53 18127722407273218617 23559900 14 18339640152243125857 2748010 2 17906452482842344640 2871803 45 18409727365519645161 296302 2 14779268622359548208 3004659 81 18261676961779279734 350125 39 18340771451477903313 4280585 95 17406283127450172982 4340502 62 15574433223763966776 46194498 28 17917717911455902644 465052 167 17917715724958443487 474 4 17168438150797397668 5104073 3 18343015554298439577 59755656 215 18409450301743405407 9709674 26 18339358685750432586 > 519.03 11.84 2.28 1.32 6.1 0.35 -0.18 -1.47 4.88 -0.75 -0.37 -0.74 -0.17 0.14 > 1127.271 > 283.8 > 2 5 10 $$$$