60186786 -OEChem-04252405163D 76 81 0 1 0 0 0 0 0999 V2000 -2.2082 -4.0917 -1.2066 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9909 7.2467 -2.2527 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0714 2.8051 3.1234 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9047 -5.4571 -0.8374 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6164 -3.7555 -2.5533 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9154 1.5945 0.8114 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5577 -1.6365 -1.3769 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0658 -0.9432 0.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3303 1.2256 1.2488 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8943 -3.0868 -0.7575 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0057 0.9517 0.7514 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4746 3.4144 0.8687 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9565 -1.0795 0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -2.5594 0.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3616 -0.9814 -1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1123 -0.2303 1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3755 -0.5271 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6674 0.7190 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7174 1.7096 1.4879 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4635 -3.2002 0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9936 -1.6704 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 -1.0388 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5986 -0.0993 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9724 1.9252 2.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7806 2.0555 0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9655 -2.1951 -0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9348 -0.2721 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4451 -3.4937 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2974 -2.3809 -1.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2678 -1.4339 -0.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2765 -2.4419 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5912 -4.0731 1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1178 4.3937 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2539 -1.9694 0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5686 -3.6003 2.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4001 -2.5486 1.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6802 5.7178 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1882 4.0335 -0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5052 -0.6292 -1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3131 6.6817 -0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8212 4.9973 -1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3838 6.3213 -1.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8623 -0.3973 -1.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 -2.6414 1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6235 -3.1616 0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0557 -1.4452 -1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2697 0.0677 -1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9532 -0.4601 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3988 -0.4813 2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8684 2.6497 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1814 -2.7169 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3850 -4.2550 0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2736 -1.6329 -2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7583 -1.1353 -0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4860 1.7881 1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1903 0.9881 3.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1066 2.3952 3.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2299 -2.9449 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6395 0.5083 -0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5671 -3.2765 -1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3165 3.7578 1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2135 2.9329 4.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1249 -2.0194 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9548 -4.8924 1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6820 -4.0509 3.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1595 -2.1846 2.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 6.0116 0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5557 3.0186 -0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4783 -0.9558 -1.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6064 -0.5283 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2766 0.3249 -1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9727 7.7126 -0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6510 4.7170 -2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8696 0.0561 -1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0596 -1.1376 -2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5936 0.4071 -1.4154 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 10 1 0 0 0 0 1 28 1 0 0 0 0 2 42 1 0 0 0 0 3 24 1 0 0 0 0 3 62 1 0 0 0 0 6 25 2 0 0 0 0 7 30 1 0 0 0 0 7 39 1 0 0 0 0 8 34 1 0 0 0 0 8 43 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 25 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 18 1 0 0 0 0 11 23 1 0 0 0 0 11 55 1 0 0 0 0 12 25 1 0 0 0 0 12 33 1 0 0 0 0 12 61 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 20 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 21 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 24 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 26 29 2 0 0 0 0 26 58 1 0 0 0 0 27 30 2 0 0 0 0 27 59 1 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 31 34 2 0 0 0 0 31 63 1 0 0 0 0 32 35 1 0 0 0 0 32 64 1 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 34 36 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 37 40 1 0 0 0 0 37 67 1 0 0 0 0 38 41 2 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 40 42 2 0 0 0 0 40 72 1 0 0 0 0 41 42 1 0 0 0 0 41 73 1 0 0 0 0 43 74 1 0 0 0 0 43 75 1 0 0 0 0 43 76 1 0 0 0 0 M END > 60186786 > 1.2 > 1 72 66 33 34 43 86 65 54 75 79 69 37 50 60 70 11 71 39 73 80 84 58 61 46 67 13 64 31 27 85 74 45 24 8 57 78 48 30 76 35 19 20 49 36 82 51 14 18 83 22 40 10 81 17 59 6 47 56 55 4 63 41 28 77 62 42 38 2 7 25 29 52 16 44 3 26 15 68 21 9 5 32 12 53 23 > 54 1 1.45 10 -0.85 11 0.03 12 -0.55 13 0.18 16 0.3 17 -0.18 18 -0.33 19 0.48 2 -0.19 20 0.36 21 0.36 23 -0.15 24 0.28 25 0.69 26 -0.15 27 -0.15 28 -0.01 29 -0.15 3 -0.68 30 0.08 31 -0.15 32 -0.15 33 0.12 34 0.08 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.28 4 -0.65 40 -0.15 41 -0.15 42 0.19 43 0.28 5 -0.65 55 0.27 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.37 62 0.4 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.36 72 0.15 73 0.15 8 -0.36 9 -0.66 > 9.6 > 16 1 11 cation 1 11 donor 1 12 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 11 17 18 22 23 rings 6 10 13 14 15 20 21 rings 6 22 23 26 27 29 30 rings 6 28 31 32 34 35 36 rings 6 33 37 38 40 41 42 rings 6 9 13 16 17 18 19 rings > 43 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 039660A200000001 > 122.3989 > 81.395 > 10010297 198 17402055990529856503 10290309 65 17763474910943396185 10985338 1 16813190066725861217 11093857 5 18196072383651493912 11297750 10 18343582975919594272 11607047 403 16533998230248181395 12788726 201 18407758119126131346 13690498 29 18341338842590688278 14675019 173 18264782115422235803 15081414 286 18123191474256860618 15198563 99 18409737252523805101 15664458 14 17983859974186473277 15705408 1 17768803514281142766 15775530 1 17986928891364186176 16087824 20 18341058428518177995 16993438 75 18192437372518532577 23191077 185 18188210889225069128 23576562 1 18195519527614841343 24771750 20 16820533133435600244 25223398 141 18336545997736862148 3103668 31 18410294670786208573 4058900 60 17546446674381434989 46939830 39 18268440199082080785 504843 32 18121221974385948412 > 826.36 13.88 10.47 2.11 19.33 22 0.78 -13.72 -4.07 -15.68 -5.03 -0.21 0.75 4.71 > 1793.886 > 458 > 2 5 10 $$$$