@MOLECULE ***** 86 89 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.8200 -2.3230 0.5970 C.3 1 UNL1 -0.0501 2 C -7.9870 -2.6430 -0.3390 C.3 1 UNL1 -0.0528 3 C -7.4520 -2.9150 -1.7470 C.3 1 UNL1 -0.0530 4 C -6.7120 -1.6790 -2.2590 C.3 1 UNL1 -0.0528 5 C -5.5440 -1.3590 -1.3230 C.3 1 UNL1 -0.0501 6 C -6.0790 -1.0870 0.0840 C.3 1 UNL1 -0.0382 7 C -4.9120 -0.7670 1.0200 C.3 1 UNL1 -0.0133 8 C -4.2460 0.5380 0.5780 C.3 1 UNL1 0.1556 9 C -5.2040 1.6840 0.7790 C.2 1 UNL1 0.3339 10 O -4.9490 2.5500 1.5820 O.2 1 UNL1 -0.2481 11 O -6.3400 1.7410 0.0670 O.3 1 UNL1 -0.4788 12 O -3.0680 0.7590 1.3570 O.3 1 UNL1 -0.3568 13 C -2.0800 1.5560 0.7010 C.3 1 UNL1 0.1186 14 C -1.0560 0.6450 0.0180 C.3 1 UNL1 0.1344 15 O -1.7050 -0.1240 -0.9980 O.3 1 UNL1 -0.3841 16 C -1.3600 2.4300 1.7330 C.3 1 UNL1 0.1122 17 O -0.7890 1.6000 2.7460 O.3 1 UNL1 -0.3865 18 C -0.2510 3.2220 1.0350 C.3 1 UNL1 0.1130 19 C 0.5120 4.0520 2.0700 C.3 1 UNL1 0.0730 20 O 1.4690 4.8790 1.4050 O.3 1 UNL1 -0.3924 21 O 0.6490 2.3160 0.3940 O.3 1 UNL1 -0.3405 22 C 0.0410 1.5060 -0.6140 C.3 1 UNL1 0.1883 23 O 1.0290 0.6600 -1.2060 O.3 1 UNL1 -0.3429 24 C 1.9550 1.3490 -2.0480 C.3 1 UNL1 0.0879 25 C 1.3690 1.4710 -3.4570 C.3 1 UNL1 -0.0241 26 C 2.3610 2.2090 -4.3590 C.3 1 UNL1 -0.0505 27 C 3.6750 1.4280 -4.4190 C.3 1 UNL1 -0.0505 28 C 4.2600 1.3050 -3.0100 C.3 1 UNL1 -0.0241 29 C 3.2690 0.5680 -2.1080 C.3 1 UNL1 0.0879 30 O 3.8160 0.4540 -0.7930 O.3 1 UNL1 -0.3429 31 C 4.6800 -0.6710 -0.6180 C.3 1 UNL1 0.1886 32 O 3.9030 -1.8700 -0.5940 O.3 1 UNL1 -0.3338 33 C 2.9170 -1.9060 0.4400 C.3 1 UNL1 0.1843 34 C 2.1320 -3.2160 0.3510 C.3 1 UNL1 0.4182 35 F 1.4000 -3.2410 -0.8410 F 1 UNL1 -0.1678 36 F 3.0220 -4.2950 0.3750 F 1 UNL1 -0.1678 37 F 1.2570 -3.3090 1.4390 F 1 UNL1 -0.1678 38 C 3.6060 -1.8140 1.8040 C.3 1 UNL1 0.1182 39 O 4.4610 -2.9450 1.9830 O.3 1 UNL1 -0.3863 40 C 4.4380 -0.5300 1.8620 C.3 1 UNL1 0.1143 41 O 5.1430 -0.4720 3.1030 O.3 1 UNL1 -0.3864 42 C 5.4400 -0.5300 0.7030 C.3 1 UNL1 0.1341 43 O 6.1720 0.6970 0.7050 O.3 1 UNL1 -0.3841 44 H -7.2010 -2.1290 1.5990 H 1 UNL1 0.0268 45 H -6.1350 -3.1710 0.6260 H 1 UNL1 0.0268 46 H -8.5150 -3.5240 0.0260 H 1 UNL1 0.0265 47 H -8.6720 -1.7960 -0.3680 H 1 UNL1 0.0265 48 H -6.7680 -3.7630 -1.7180 H 1 UNL1 0.0265 49 H -8.2840 -3.1430 -2.4140 H 1 UNL1 0.0265 50 H -6.3310 -1.8730 -3.2620 H 1 UNL1 0.0265 51 H -7.3970 -0.8310 -2.2880 H 1 UNL1 0.0265 52 H -4.8600 -2.2070 -1.2940 H 1 UNL1 0.0268 53 H -5.0170 -0.4780 -1.6880 H 1 UNL1 0.0268 54 H -6.7640 -0.2390 0.0550 H 1 UNL1 0.0302 55 H -5.2820 -0.6590 2.0390 H 1 UNL1 0.0298 56 H -4.1840 -1.5770 0.9830 H 1 UNL1 0.0298 57 H -3.9770 0.4690 -0.4760 H 1 UNL1 0.0713 58 H -6.9230 2.4950 0.2310 H 1 UNL1 0.2951 59 H -2.5590 2.1910 -0.0450 H 1 UNL1 0.0651 60 H -0.6140 -0.0250 0.7560 H 1 UNL1 0.0671 61 H -1.1150 -0.7250 -1.4730 H 1 UNL1 0.2101 62 H -2.0720 3.1200 2.1870 H 1 UNL1 0.0647 63 H -0.3160 2.0880 3.4350 H 1 UNL1 0.2100 64 H -0.6920 3.8850 0.2900 H 1 UNL1 0.0647 65 H -0.1890 4.6790 2.6210 H 1 UNL1 0.0584 66 H 1.0260 3.3860 2.7630 H 1 UNL1 0.0584 67 H 1.9910 5.4340 2.0010 H 1 UNL1 0.2095 68 H -0.3960 2.1460 -1.3810 H 1 UNL1 0.0938 69 H 2.1420 2.3440 -1.6450 H 1 UNL1 0.0623 70 H 1.1820 0.4760 -3.8600 H 1 UNL1 0.0291 71 H 0.4330 2.0280 -3.4140 H 1 UNL1 0.0291 72 H 1.9440 2.2960 -5.3620 H 1 UNL1 0.0266 73 H 2.5480 3.2040 -3.9550 H 1 UNL1 0.0266 74 H 3.4880 0.4320 -4.8220 H 1 UNL1 0.0266 75 H 4.3810 1.9530 -5.0610 H 1 UNL1 0.0266 76 H 5.1960 0.7490 -3.0530 H 1 UNL1 0.0291 77 H 4.4470 2.3010 -2.6070 H 1 UNL1 0.0291 78 H 3.0820 -0.4280 -2.5110 H 1 UNL1 0.0623 79 H 5.3910 -0.7150 -1.4440 H 1 UNL1 0.0938 80 H 2.2350 -1.0640 0.3200 H 1 UNL1 0.0714 81 H 2.8530 -1.7970 2.5920 H 1 UNL1 0.0649 82 H 4.0010 -3.7950 1.9530 H 1 UNL1 0.2100 83 H 3.7800 0.3350 1.7750 H 1 UNL1 0.0648 84 H 5.6920 0.3170 3.2080 H 1 UNL1 0.2100 85 H 6.1290 -1.3670 0.8180 H 1 UNL1 0.0671 86 H 6.8230 0.7670 -0.0070 H 1 UNL1 0.2101 @BOND 1 10 9 2 2 1 2 1 3 1 6 1 4 2 3 1 5 7 6 1 6 7 8 1 7 9 11 1 8 9 8 1 9 3 4 1 10 6 5 1 11 8 12 1 12 5 4 1 13 12 13 1 14 15 14 1 15 13 14 1 16 13 16 1 17 14 22 1 18 16 17 1 19 16 18 1 20 22 23 1 21 22 21 1 22 18 21 1 23 18 19 1 24 20 19 1 25 25 26 1 26 25 24 1 27 26 27 1 28 23 24 1 29 24 29 1 30 35 34 1 31 37 34 1 32 27 28 1 33 29 28 1 34 29 30 1 35 34 33 1 36 34 36 1 37 33 32 1 38 33 38 1 39 30 31 1 40 32 31 1 41 38 40 1 42 38 39 1 43 31 42 1 44 40 42 1 45 40 41 1 46 42 43 1 47 1 44 1 48 1 45 1 49 2 46 1 50 2 47 1 51 3 48 1 52 3 49 1 53 4 50 1 54 4 51 1 55 5 52 1 56 5 53 1 57 6 54 1 58 7 55 1 59 7 56 1 60 8 57 1 61 11 58 1 62 13 59 1 63 14 60 1 64 15 61 1 65 16 62 1 66 17 63 1 67 18 64 1 68 19 65 1 69 19 66 1 70 20 67 1 71 22 68 1 72 24 69 1 73 25 70 1 74 25 71 1 75 26 72 1 76 26 73 1 77 27 74 1 78 27 75 1 79 28 76 1 80 28 77 1 81 29 78 1 82 31 79 1 83 33 80 1 84 38 81 1 85 39 82 1 86 40 83 1 87 41 84 1 88 42 85 1 89 43 86 1