54651077 -OEChem-04192416373D 53 56 0 1 0 0 0 0 0999 V2000 3.6884 -1.4544 -0.1267 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9851 2.7464 -1.9102 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0032 -4.0625 0.1542 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 -1.7184 -1.5467 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2614 -2.4224 0.7827 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1344 -1.0090 0.4443 N 0 0 2 0 0 0 0 0 0 0 0 0 0.5675 1.8103 1.6605 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2544 -0.9525 -0.5951 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9013 -1.8747 0.4502 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2964 0.0888 -0.1580 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2420 -0.5731 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1941 -3.3013 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8918 1.0445 0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7977 0.4028 -1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0321 -1.2072 0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5454 0.0728 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9337 0.1108 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1435 0.7446 -1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3780 -0.8653 0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3653 0.4738 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9340 0.8210 -1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8338 0.5315 1.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2566 0.2848 -1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7486 0.2862 -0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0881 1.4442 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2826 1.3625 1.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8496 0.9628 1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6115 2.0279 -0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5114 1.7384 1.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9001 2.4866 0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 -1.3014 -1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4798 -1.8292 1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7890 0.5706 -1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9207 -3.7589 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5613 -3.3856 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1893 0.9017 -2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6428 -1.9813 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2161 -4.9754 -0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5574 1.5110 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9802 -1.3765 1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0543 1.0873 -1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0197 -0.6634 -1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7204 0.4892 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5346 -0.0384 2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3388 0.3577 -1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0188 -0.6627 -0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8718 2.3930 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1595 1.4442 0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7465 0.6336 1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3198 2.3343 1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1936 1.0861 1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7353 2.0960 2.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4274 3.4263 0.5773 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 28 1 0 0 0 0 3 12 1 0 0 0 0 3 38 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 13 3 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 15 37 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 23 1 0 0 0 0 20 27 2 0 0 0 0 21 28 2 0 0 0 0 21 43 1 0 0 0 0 22 29 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 54651077 > 0.8 > 2 12 11 46 16 41 39 26 50 51 29 49 44 13 40 37 33 20 42 15 22 45 35 14 17 31 23 32 34 38 36 7 30 6 27 4 18 19 47 9 43 24 48 28 5 8 10 21 1 3 25 > 38 1 1.45 10 0.49 11 -0.11 12 0.28 13 0.38 14 -0.15 15 -0.15 16 -0.01 17 0.03 18 -0.15 19 -0.15 2 -0.19 20 -0.17 21 -0.15 22 -0.15 23 0.14 26 0.14 27 -0.29 28 0.19 29 -0.15 3 -0.68 30 -0.15 36 0.15 37 0.15 38 0.4 39 0.15 4 -0.65 40 0.15 43 0.15 44 0.15 5 -0.65 51 0.15 52 0.15 53 0.15 6 -0.75 7 -0.56 8 0.11 9 0.31 > 6.6 > 9 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 4 6 8 9 10 rings 6 11 14 15 17 18 19 rings 6 16 21 22 28 29 30 rings 6 20 23 24 25 26 27 rings > 30 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0341E8C500000002 > 56.9592 > 45.691 > 10 15 17240484723390249997 10411042 1 17762899871264522618 10554248 39 17702091483557447133 10906281 52 18130239185436199307 11796584 16 14045445756992915182 12236239 1 17489863809525753867 125118 31 18335420124043207461 12539765 74 17845662443880259119 13617811 41 18410004464131221457 13726171 33 18047194330917175448 13955234 65 18190739739382323794 14117953 113 18409733976513752180 14251757 52 17632576050286338257 14251764 18 18273494577284568585 14565420 104 18334290950790920010 14790565 3 18342742888125741496 14849402 71 18272088336135706217 15183329 4 17060341816696309337 15475509 35 15864620653989745138 17980427 23 17531248426025199831 19319366 153 18339916043667757079 1979834 28 17967819314390032822 20715895 44 18339642356278825408 21033648 29 18338791338367977720 21130935 74 18334014965552754923 21150785 3 16774076297729740781 21521721 280 18410294709482956291 21792934 111 17458618966008473245 22224240 67 18259701207892471035 22956985 138 11315955364812096296 23081809 10 18060131021303818431 23522609 53 18058748926577216361 249057 25 17417256411749258203 27425 322 17988358273565075822 3178227 256 18262514776628617346 394071 54 18260274052770418029 397830 11 17458921430347791745 4073 2 18408606959963034443 4093350 32 17989211421304714854 4169191 19 18334297578611246917 4340502 62 17022899043096515298 49967989 163 16915355897585041743 5104073 3 17459461148696800473 5109719 28 18187092758355200781 57527293 21 17313658356501682442 5758199 1 18413388744268134545 58260988 393 16081360817661540869 59682541 52 16271938099221321164 6328613 192 18343586244178650777 70251023 43 17843129104270149630 9962374 69 18337940191519439946 > 586.39 20.28 2.99 1.43 24.68 2.11 -0.1 -15.29 -0.67 -4.58 0.26 -0.54 -0.65 -0.77 > 1245.702 > 328.6 > 2 5 10 $$$$