51051585 -OEChem-05072418093D 47 50 0 1 0 0 0 0 0999 V2000 0.6476 1.1441 1.2141 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4947 -1.3597 1.0547 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3235 -0.6521 -1.5065 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0316 0.0495 1.9407 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7487 2.4613 1.8146 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0667 1.2777 -0.3236 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.3174 -0.2848 -0.3750 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4803 -1.4926 0.0801 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5477 1.4150 -0.3968 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8126 2.4859 -1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5554 2.4823 -2.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5422 2.2428 -1.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0437 0.0708 -0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2479 0.5951 0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8783 -1.5872 -0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2795 0.6339 0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8846 -0.1483 1.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5248 -2.2393 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 -0.6375 0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3209 1.5463 0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8305 -0.9885 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6218 1.1940 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8781 -0.0708 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0601 -2.2683 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7446 -2.7181 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -3.1515 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9096 1.7230 0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9205 3.4627 -0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7139 2.3040 -2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5905 1.6592 -3.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4166 3.4163 -2.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7981 3.1800 -0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4332 1.8230 -1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0233 0.8609 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8082 1.5278 0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1119 -2.2435 -1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6308 -1.3989 -1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1446 -0.3830 2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6646 0.4684 1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0380 -3.1595 0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7780 -2.4998 1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1488 2.5403 1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4341 1.9003 0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9003 -0.3365 -0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0637 -2.5837 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 -3.3644 -0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1637 -4.1446 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 13 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 19 1 0 0 0 0 8 25 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 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 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 51051585 > 0.8 > 1 30 21 58 42 47 32 43 12 59 45 48 3 57 11 37 10 22 7 29 60 9 4 13 34 14 55 20 27 24 36 25 51 5 50 41 54 31 40 44 46 35 6 15 33 2 18 8 23 26 56 16 38 49 53 17 28 39 19 52 > 29 1 1.45 12 0.36 13 0.57 14 0.3 15 0.3 16 -0.01 17 0.28 18 0.28 19 0.31 2 -0.56 20 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 -0.15 3 -0.57 4 -0.65 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.65 6 -0.85 7 -0.66 8 -0.62 9 0.42 > 6.2 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 acceptor 5 6 9 10 11 12 rings 6 16 19 20 21 22 23 rings 6 2 7 14 15 17 18 rings 6 8 19 21 24 25 26 rings > 26 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 030AFC4100000001 > 60.798 > 45.727 > 10064457 181 17914047861352720498 11135609 12 18198056972575602426 11370993 144 18200596878594516793 11552529 35 17559665325725615607 12107183 9 17699866016167278011 12467345 10 17918001576649422595 12596602 18 16486974063178472571 12623949 98 18201452367055117887 12633257 1 16630248099574084993 12778500 126 17916883360792299171 12892183 10 18130790092217030609 13103583 49 17561093496803535587 13149001 5 16371871697098949001 13402501 40 18409167731339401514 13464513 79 18188205515202779178 13533116 47 18130219476190324783 13544653 18 18341610408471036261 13583140 156 17775275097756500849 13911882 115 18409735075239220562 14251764 30 18113908147592502123 14790565 3 18054507186547288376 15064986 96 17059789810124548783 17349148 13 15574996122430974864 17357779 13 18333724728314492135 17492 54 17604727701751483708 1813 80 17894918438247133853 192875 21 11530474519722209302 20600515 1 17022911185042868095 20739085 24 18116996795892572853 20775530 9 18266459810862678366 212916 134 12823292382041673421 221490 88 18268426833428698534 23557571 272 18040994003641407084 23559900 14 18124018045730427806 23598288 3 16701171959300253064 238 59 17622672714948247852 3737641 26 18342462512760833198 5104073 3 18268421352881163146 6287921 2 18338233898256411508 7399639 24 18337094749019168784 > 500.5 10.15 3.3 1.65 5.34 0.73 -0.05 5.6 2.58 -0.93 -1.18 0.68 -0.97 1.83 > 1070.309 > 278.1 > 2 5 10 $$$$