53316411 -OEChem-04242418593D 46 49 0 0 0 0 0 0 0999 V2000 -6.5776 1.4140 -0.7463 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3767 -1.0899 0.0473 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4764 1.6950 0.3039 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0164 0.1374 0.1590 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4741 1.3805 0.1525 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 -2.0378 -0.0548 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3570 0.0843 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9331 -0.7398 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0927 1.3534 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -0.6330 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4045 -0.1441 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 -0.0585 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6641 2.6337 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5028 -2.0804 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2940 -2.6681 -0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3188 0.7850 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8568 -1.3506 0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0172 -0.8750 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9307 1.3843 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6853 0.5077 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2347 -0.3201 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2234 -1.6279 0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1299 1.9740 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1376 -0.6989 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 1.1604 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9596 1.0655 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8292 -1.2513 -1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9897 2.2201 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0776 3.4228 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 2.7845 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9952 2.9600 -0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3374 -2.7524 -0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2330 -3.7469 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9858 1.7268 -0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1749 -2.0836 1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0117 -1.9516 -0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 1.9170 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5752 -2.5648 1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2475 3.0381 0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1839 -0.9780 0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1829 0.1817 -1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2940 0.9523 0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5251 1.8991 -1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0926 -1.7879 -1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0661 -0.2863 -1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7460 -1.8481 -1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 26 1 0 0 0 0 2 21 1 0 0 0 0 2 27 1 0 0 0 0 3 25 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 28 1 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 17 22 2 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 19 23 2 0 0 0 0 19 37 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 53316411 > 0.8 > 2 3 5 4 1 6 > 35 1 -0.36 11 0.1 13 0.14 14 -0.15 15 0.02 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.09 22 -0.15 23 -0.14 24 -0.15 25 0.54 26 0.28 27 0.28 28 0.4 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.15 40 0.15 5 -0.5 6 -0.62 7 0.01 8 0.49 9 -0.04 > 3.4 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 3 4 6 8 cation 5 4 5 7 8 9 rings 6 11 16 17 20 22 24 rings 6 12 18 19 21 23 25 rings 6 6 7 8 10 14 15 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 7 > 032D8B3B00000002 > 175.9322 > 45.783 > 10050765 1 18051130294105836885 10835480 77 18408600341175415757 10906281 52 18263100884596720721 11045977 3 18335142020003413923 11315181 36 18202004339746648889 11488393 25 17558847099748174414 11578080 2 16734370605168522511 11719270 70 18341326730002574954 12011746 2 18411139125543474666 12107698 1 16008746922695927244 12166972 35 17967820461552619140 12236239 1 17704074001410785881 12516196 113 18342738524539117425 12838862 33 18340469150199454272 13402501 40 18408039619829888585 13533116 47 17632863014900893250 13862211 1 18412826906004737930 14790565 3 18411705404097063689 14933364 13 18334858328992363789 15183329 4 18335981987311497537 15196674 1 18410856602621195602 15849732 13 18409449201962512292 18335252 114 18343294860095242397 18681886 176 18341606062296370881 20028762 73 18131071515696819190 21033648 29 18338504356631432808 21236236 1 18342459193125958745 21267235 1 18412271623216520114 21279426 13 18410576184243337078 21298829 104 18342460293059547177 21315759 40 16056879113216238998 21709351 56 18337102462953908479 21792934 111 18340474600549681648 221357 26 18272373040948337244 23402539 116 18271802445161962014 23559900 14 18338791321388906297 3004659 81 18259987076599587456 3178227 256 18338527425380463875 335352 9 18411418410176620014 34934 24 18410005533978381155 350125 39 18410575072311141352 3545911 37 18335420154344705613 4073 2 17967819383252044803 5104073 3 18408888429615506737 59755656 215 18410296865731054046 6138700 20 18409732833361218026 > 523.1 18.7 2.43 0.76 8.86 0.08 -0.07 -2.77 -2.79 -0.96 0.02 0.05 0.08 1.67 > 1156.651 > 280.6 > 2 5 10 $$$$