67570626 -OEChem-04262418593D 54 57 0 0 0 0 0 0 0999 V2000 3.0122 2.8155 -0.0499 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0437 -1.3683 -1.1628 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3082 0.3056 -0.4094 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1848 1.0730 0.1472 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5169 -1.8014 -0.9828 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3736 -3.2001 0.2076 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2644 0.0965 0.2341 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5453 3.4099 0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 3.2525 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3582 2.3806 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7941 -1.2593 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 3.9068 -0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 2.4503 1.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1763 0.1123 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1115 -1.6932 -1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6683 -1.4761 -1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7543 -1.9520 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4006 -1.3561 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 -1.9221 -2.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0107 -1.2475 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0425 -1.8134 -2.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9740 3.7594 -0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0225 2.3028 1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4878 -1.8878 1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6878 2.9574 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1998 2.7024 -1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4982 -1.1623 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1257 -3.1718 1.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0710 -3.7790 1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6533 -1.8761 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6314 -1.2584 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4275 0.0359 1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2377 0.6642 0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8124 3.3558 1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8337 4.4255 0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3698 0.8404 0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 4.5332 -1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 1.9387 2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9063 -1.1810 1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9745 -2.1844 -3.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5173 -0.9687 0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4815 -1.9923 -3.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4924 4.2680 -1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5793 1.6796 1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3104 -1.3871 1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9083 -2.3351 -1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7413 1.9941 -1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3286 3.7445 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6518 -3.6810 2.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7490 -4.7798 1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8052 -2.8865 -0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5507 -1.7847 1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1758 0.5368 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0303 1.6733 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 14 2 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 36 1 0 0 0 0 5 15 1 0 0 0 0 5 27 1 0 0 0 0 5 46 1 0 0 0 0 6 17 1 0 0 0 0 6 29 2 0 0 0 0 7 27 1 0 0 0 0 7 33 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 26 2 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 11 24 1 0 0 0 0 12 22 1 0 0 0 0 12 37 1 0 0 0 0 13 23 2 0 0 0 0 13 38 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 25 2 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 28 2 0 0 0 0 24 45 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 30 2 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 32 2 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 67570626 > 1.4 > 1 70 17 41 66 93 15 77 54 76 68 32 4 53 84 30 33 61 19 49 51 55 3 31 7 20 57 67 74 87 34 82 43 71 25 2 89 29 37 83 81 11 23 92 64 79 62 63 24 69 46 27 16 75 56 47 8 73 12 86 26 38 6 44 65 45 60 35 40 10 88 22 72 80 21 42 58 36 52 9 85 50 18 5 28 90 13 39 78 59 91 48 14 > 52 1 -0.19 10 -0.03 11 0.09 12 -0.15 13 -0.15 14 0.54 15 0.1 16 0.08 17 0.39 18 -0.15 19 -0.15 2 -0.17 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.19 26 -0.3 27 0.41 28 -0.15 29 0.16 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.16 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.54 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.6 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.62 7 -0.62 8 0.28 9 -0.14 > 9 > 11 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 acceptor 1 7 acceptor 6 15 16 18 19 20 21 rings 6 6 11 17 24 28 29 rings 6 7 27 30 31 32 33 rings 6 9 12 13 22 23 25 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 04070BC200000001 > 118.9449 > 55.871 > 10256941 240 17176298284251731956 10675989 125 16967726365691098413 10838868 158 17898021375771562762 11135609 12 18336272318394962297 11828532 37 17825117158466893979 12422481 6 18201444696290207352 12608794 3 18195274203150085721 13402501 40 18200306615582156877 13561361 72 18340477869177945240 14040221 10 16771862980955150672 150020 26 18127131002954908145 15264996 154 17900840537071747870 15815584 197 18200889395484526398 15968369 153 18131062758358696644 16112460 7 17912653401821215193 20721686 56 18339918328589591920 20764821 26 18266756829657835789 21033648 29 17774989185825268762 22182313 1 17845386474582246822 22956985 138 17540825327133181475 354706 109 18125412273229322728 373842 8 18411697703589772180 4144715 1 18336554845739016586 437795 96 18412820287523314938 463206 1 18338803312410368048 469060 322 17459190699201643884 57091435 65 17978799226488975621 > 640.19 12.35 5.67 1.6 15.37 3.55 -0.39 -5.54 4.58 -4.54 0.44 -0.15 -0.96 2.32 > 1400.294 > 344.6 > 2 5 10 $$$$