71181607 -OEChem-04242419183D 67 71 0 1 0 0 0 0 0999 V2000 -3.8740 4.6010 1.3724 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8795 -1.2423 1.1290 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 1.3324 -1.6825 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8881 -2.6382 -0.7083 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 1.4153 -3.4687 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9216 -4.4733 -1.0719 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 -1.1624 -0.9626 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 1.1880 -1.2982 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2037 -2.6081 0.2235 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4114 0.4630 -2.4337 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3939 -3.2771 -0.4532 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7475 -0.1516 -2.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0496 -2.3980 -1.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3463 2.5456 -1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1558 -3.3247 1.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6410 3.2105 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3111 -2.5917 2.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8587 -1.4072 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8491 3.0980 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3783 -2.2634 1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4163 2.1709 -0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1078 -2.2936 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1960 -0.3122 0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6916 3.9100 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6577 -1.8948 1.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8041 2.0871 -1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1143 -1.9986 -1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 0.7971 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7754 -0.4074 2.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0775 3.8157 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6579 -1.5882 0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6330 2.9077 -0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3873 -1.6443 -0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2418 1.8114 1.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0879 0.6069 2.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 1.7163 2.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7088 0.5738 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4384 -1.5635 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7530 -0.2938 -2.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1406 -3.5752 0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3870 0.6788 -1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2522 -0.5767 -2.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2905 -2.2151 -2.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8294 -2.9688 -2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4137 2.4627 -0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2359 3.2084 -1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4726 -4.3546 1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6999 -3.3696 2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9433 4.2625 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9372 2.7211 1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 -1.6566 2.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7185 -3.2146 2.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6764 -1.5345 -1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8482 -2.3440 0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7905 1.7452 -3.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6753 -5.0979 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2718 4.6250 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8837 -1.8496 2.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2460 1.3812 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9105 -2.0352 -2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3002 0.8755 -0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2003 -1.2647 2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7117 2.8375 -0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1670 -1.4082 -1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8197 2.6713 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7597 0.5333 3.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0657 2.5052 3.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 3 8 1 0 0 0 0 3 21 1 0 0 0 0 4 9 1 0 0 0 0 4 22 1 0 0 0 0 5 10 1 0 0 0 0 5 55 1 0 0 0 0 6 11 1 0 0 0 0 6 56 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 19 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 20 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 23 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 21 2 0 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 30 2 0 0 0 0 24 57 1 0 0 0 0 25 31 2 0 0 0 0 25 58 1 0 0 0 0 26 32 2 0 0 0 0 26 59 1 0 0 0 0 27 33 2 0 0 0 0 27 60 1 0 0 0 0 28 34 1 0 0 0 0 28 61 1 0 0 0 0 29 35 2 0 0 0 0 29 62 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 34 36 2 0 0 0 0 34 65 1 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 M END > 71181607 > 1.6 > 1 2 79 17 75 27 47 67 28 62 49 4 35 21 50 78 24 70 74 12 69 41 39 93 83 91 20 76 8 90 32 92 59 82 33 56 23 71 22 25 7 19 94 51 64 54 10 43 53 72 95 87 5 26 34 37 31 38 60 86 16 13 52 29 88 15 80 48 55 44 36 66 18 68 11 46 77 42 30 85 58 63 6 57 73 89 40 3 65 45 9 14 61 81 84 > 47 1 -0.19 10 0.28 11 0.28 12 0.27 13 0.27 16 0.14 17 0.14 18 0.41 19 -0.14 2 -0.19 20 -0.14 21 0.08 22 0.08 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.19 31 0.19 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.36 5 -0.68 55 0.4 56 0.4 57 0.15 58 0.15 59 0.15 6 -0.68 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.81 8 0.28 9 0.28 > 9.6 > 12 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 cation 6 19 21 24 26 30 32 rings 6 20 22 25 27 31 33 rings 6 23 28 29 34 35 36 rings 6 3 8 14 16 19 21 rings 6 4 9 15 17 20 22 rings > 36 > 3 > 1 > 0 > 0 > 0 > 1 > 1 > 043E252700000001 > 99.8996 > 60.969 > 10439779 11 17548979309495496931 10816530 23 17631440169022783887 1100329 8 17829629261717325879 11479125 193 16485539191850916216 11578080 2 18059584541916922849 12156800 1 18337684030873399192 12422481 6 18334018268049477531 12788726 201 18264226844459025901 13140716 1 18046635769734378639 14705955 166 18271801346019781880 15968369 153 18270976657081279929 16114785 44 17627472194851767712 161222 10 18115031792483044080 19315092 285 16372985575276552627 19734167 9 18263641775714043732 20764821 26 18338524143972968189 21033648 29 17914897775921555042 24941158 1 16844740698844957070 3052486 1 18260829263429615626 392239 28 18341324479586969848 469060 322 16443887402705759496 5171179 24 18202005374660200750 56638632 10 17558532858275765960 57527358 35 15481018715995107591 6004065 56 18053087704477722047 653340 110 18412546483484756545 > 697.86 9.73 6.1 2.57 2.04 2.41 -0.17 1.09 5.59 -5.38 0.87 2.23 0.06 1.1 > 1512.738 > 381.6 > 2 5 10 $$$$