11385884 -OEChem-05112400443D 48 50 0 0 0 0 0 0 0999 V2000 1.9088 0.1620 0.4648 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4683 -0.1870 -1.1735 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0197 2.3882 -1.0191 F 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 0.0905 0.2181 F 0 0 0 0 0 0 0 0 0 0 0 0 8.8956 1.8815 -0.8454 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7968 1.8244 1.3262 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.0110 0.5982 0.7990 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2395 1.1793 -0.6519 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6198 -0.1211 1.1125 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8347 -2.0755 -0.4401 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7867 -1.0845 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6591 -0.8680 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4608 -2.1935 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1838 -0.8753 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5382 -0.3830 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1374 0.0515 -0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1672 -0.8653 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8642 -1.0434 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7393 0.4069 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6067 -1.2794 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7793 0.9903 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1575 0.5706 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7057 1.3231 -0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 -3.4720 -0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0086 1.5009 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9162 -0.8027 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0890 1.4672 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9354 -2.0477 0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5579 1.0796 0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9518 1.1380 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3330 0.6462 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8360 -0.1841 1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1378 -1.8174 0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4284 -2.0397 -0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4439 -2.3541 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9961 1.7414 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3264 -3.9403 0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6062 -4.1759 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 -3.3136 -1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4376 2.4992 -0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7352 -1.5165 0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2682 2.5389 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2323 -1.9013 1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8322 -2.1978 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3455 -2.9693 0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9384 2.2298 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7164 0.8225 -1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1512 0.8747 -0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 23 1 0 0 0 0 4 29 1 0 0 0 0 5 29 1 0 0 0 0 6 29 1 0 0 0 0 7 19 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 48 1 0 0 0 0 9 31 2 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 23 2 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 28 1 0 0 0 0 18 34 1 0 0 0 0 19 25 2 0 0 0 0 20 26 1 0 0 0 0 20 35 1 0 0 0 0 21 27 2 0 0 0 0 21 36 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 30 31 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 M END > 11385884 > 1 > 1 36 54 63 19 48 8 33 56 4 2 47 25 55 20 15 23 26 13 3 41 39 59 10 27 46 52 61 49 40 44 45 58 12 37 50 22 16 43 11 28 7 17 18 42 21 24 14 29 30 5 60 57 32 6 9 34 53 51 31 38 62 35 > 38 1 -0.08 10 -0.57 11 -0.14 12 0.41 13 0.05 14 0.33 15 0.05 16 0.1 17 -0.14 18 -0.15 19 0.08 2 -0.33 20 -0.15 21 -0.15 22 -0.14 23 0.19 24 0.18 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 1.16 3 -0.19 30 0.34 31 0.66 34 0.15 35 0.15 36 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 48 0.5 5 -0.34 6 -0.34 7 -0.36 8 -0.65 9 -0.57 > 8 > 8 1 10 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 8 9 31 anion 5 1 10 11 13 14 rings 6 15 20 21 22 26 27 rings 6 16 17 18 19 23 25 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00ADBC1C00000001 > 68.0424 > 40.66 > 10 15 18333449832990438619 10165383 225 18272368672423265295 10369192 42 18343863325139872814 106641 1 17749111093128037045 10904742 90 18131349708938532151 10930396 42 17458343044788291005 11315181 36 18202847652491195811 11408170 108 13696137471875782648 12013929 94 18272650182883645959 12664476 115 18343295968260348744 12741549 16 14201116808900108527 14216079 64 8574715702627246696 14251764 18 18040712598201473726 14251764 46 18410855455833201008 14344974 52 16701729549012721289 14849402 71 18261115240023455988 14933364 13 18410856564504449582 15183329 4 14764348232438238006 15247644 1 13912326785477204489 15461852 350 17203603818430230335 15510794 2 18343306963376652383 155225 1 18342738520175591304 15690457 1 12035448350350301064 15728490 51 18343581859523476503 1577012 14 18201993344414444166 15840311 113 18409733937489580014 15890870 6 18413671313865614594 16989713 51 17345181398004817471 18603816 31 14201691896662833401 18608769 82 18410855490235338890 19302320 297 18334576876050048796 19315958 150 18341056225316687879 19611394 137 17824273802096596299 2026 5 10665216051952606672 21033648 29 18269542983986093736 22224240 67 18187085040357044235 23576562 1 16486393521439868281 24771293 8 18410297978802732461 249057 3 14908175378579763058 306946 40 17676477317249967053 395649 100 18335979874863477023 4073 2 18333736814274206195 4325135 7 18187085044477476885 5758199 1 18413107260316744210 59682541 35 18187369835401022905 67123 10 18412825785698359435 9663363 56 16805039623964060855 9953998 17 18113338622365513907 > 593.98 33.92 2.37 0.9 7.18 1.17 -0.02 -18.59 5.47 -1.08 -0.39 0.41 -0.05 1.26 > 1253.946 > 339.5 > 2 5 10 $$$$