@MOLECULE ***** 82 85 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7600 1.7210 -0.5210 C.3 1 UNL1 -0.0180 2 C -4.8710 2.4370 0.2420 C.3 1 UNL1 0.0816 3 O -5.1730 3.6660 -0.4490 O.3 1 UNL1 -0.3892 4 C -6.1510 1.6160 0.3270 C.3 1 UNL1 0.0818 5 O -6.7610 1.5350 -0.9640 O.3 1 UNL1 -0.3892 6 C -5.8910 0.2060 0.8630 C.3 1 UNL1 -0.0110 7 C -4.7970 -0.4490 0.0300 C.3 1 UNL1 0.0645 8 C -4.6340 -1.9130 0.3830 C.2 1 UNL1 0.3108 9 O -5.3480 -2.7600 -0.1030 O.2 1 UNL1 -0.2505 10 C -2.3440 -2.4700 0.7480 C.3 1 UNL1 0.0958 11 O -3.6680 -2.2420 1.2460 O.3 1 UNL1 -0.4641 12 C -1.5250 -1.2030 0.5060 C.3 1 UNL1 -0.0000 13 C -2.2660 -0.3140 -0.5020 C.3 1 UNL1 -0.0286 14 C -3.5200 0.3130 0.0270 C.3 1 UNL1 -0.0135 15 C -1.3800 0.7920 -1.0790 C.3 1 UNL1 -0.0488 16 C -0.0310 0.2980 -1.6010 C.3 1 UNL1 -0.0468 17 C 0.6630 -0.4450 -0.4760 C.3 1 UNL1 -0.0257 18 C -0.2220 -1.6650 -0.1430 C.3 1 UNL1 -0.0292 19 C 0.6930 -2.5100 0.7470 C.3 1 UNL1 -0.0491 20 C 2.1020 -2.3120 0.1260 C.3 1 UNL1 -0.0491 21 C 1.9920 -1.1160 -0.8520 C.3 1 UNL1 -0.0304 22 C 0.8860 0.4590 0.7360 C.3 1 UNL1 -0.0590 23 C -3.2300 0.6080 1.4880 C.3 1 UNL1 -0.0585 24 C 3.1510 -0.1440 -0.6360 C.3 1 UNL1 -0.0120 25 C 3.0250 1.0250 -1.6150 C.3 1 UNL1 -0.0597 26 C 4.4760 -0.8690 -0.8760 C.3 1 UNL1 0.0841 27 O 4.5300 -1.3290 -2.2280 O.3 1 UNL1 -0.3890 28 C 5.6380 0.0920 -0.6170 C.3 1 UNL1 0.0841 29 O 6.8760 -0.6030 -0.7770 O.3 1 UNL1 -0.3890 30 C 5.5400 0.6380 0.8090 C.3 1 UNL1 -0.0130 31 C 6.6820 1.6260 1.0560 C.3 1 UNL1 -0.0417 32 C 6.5810 2.7820 0.0600 C.3 1 UNL1 -0.0623 33 C 6.5850 2.1720 2.4820 C.3 1 UNL1 -0.0623 34 C 5.6410 -0.5180 1.8060 C.3 1 UNL1 -0.0597 35 H -4.0270 1.6440 -1.5800 H 1 UNL1 0.0296 36 H -2.8420 2.3060 -0.4350 H 1 UNL1 0.0296 37 H -4.5470 2.7160 1.2450 H 1 UNL1 0.0619 38 H -5.8450 4.2070 -0.0140 H 1 UNL1 0.2099 39 H -6.8490 2.1240 1.0050 H 1 UNL1 0.0619 40 H -7.0000 2.3920 -1.3410 H 1 UNL1 0.2099 41 H -5.6560 0.2290 1.9200 H 1 UNL1 0.0299 42 H -6.8150 -0.3840 0.7470 H 1 UNL1 0.0299 43 H -5.1580 -0.4330 -1.0160 H 1 UNL1 0.0420 44 H -1.8090 -3.0980 1.4610 H 1 UNL1 0.0700 45 H -2.4210 -3.0140 -0.1950 H 1 UNL1 0.0700 46 H -1.2810 -0.7290 1.4530 H 1 UNL1 0.0339 47 H -2.5650 -0.9570 -1.3540 H 1 UNL1 0.0310 48 H -1.9170 1.2390 -1.9250 H 1 UNL1 0.0268 49 H -1.2230 1.5660 -0.3360 H 1 UNL1 0.0268 50 H -0.1920 -0.3740 -2.4490 H 1 UNL1 0.0271 51 H 0.5740 1.1470 -1.9250 H 1 UNL1 0.0271 52 H -0.4580 -2.2150 -1.0590 H 1 UNL1 0.0310 53 H 0.6690 -2.1600 1.7780 H 1 UNL1 0.0268 54 H 0.4030 -3.5640 0.7040 H 1 UNL1 0.0268 55 H 2.8240 -2.0830 0.9110 H 1 UNL1 0.0268 56 H 2.4090 -3.2090 -0.4110 H 1 UNL1 0.0268 57 H 1.9610 -1.4610 -1.8820 H 1 UNL1 0.0310 58 H -0.0760 0.8100 1.1100 H 1 UNL1 0.0235 59 H 1.3960 -0.1020 1.5190 H 1 UNL1 0.0235 60 H 1.4960 1.3140 0.4450 H 1 UNL1 0.0235 61 H -4.0900 1.1050 1.9360 H 1 UNL1 0.0235 62 H -3.0350 -0.3260 2.0150 H 1 UNL1 0.0235 63 H -2.3560 1.2560 1.5620 H 1 UNL1 0.0235 64 H 3.1230 0.2340 0.3860 H 1 UNL1 0.0327 65 H 2.1450 1.6170 -1.3630 H 1 UNL1 0.0233 66 H 3.9150 1.6510 -1.5500 H 1 UNL1 0.0233 67 H 2.9250 0.6400 -2.6300 H 1 UNL1 0.0233 68 H 4.5520 -1.7200 -0.1990 H 1 UNL1 0.0622 69 H 4.4680 -0.6230 -2.8860 H 1 UNL1 0.2099 70 H 5.5900 0.9190 -1.3260 H 1 UNL1 0.0622 71 H 6.9870 -1.3520 -0.1770 H 1 UNL1 0.2099 72 H 4.5850 1.1470 0.9390 H 1 UNL1 0.0326 73 H 7.6370 1.1170 0.9270 H 1 UNL1 0.0299 74 H 5.6260 3.2910 0.1890 H 1 UNL1 0.0232 75 H 7.3950 3.4860 0.2360 H 1 UNL1 0.0232 76 H 6.6510 2.3940 -0.9560 H 1 UNL1 0.0232 77 H 6.6570 1.3480 3.1920 H 1 UNL1 0.0232 78 H 7.3980 2.8750 2.6580 H 1 UNL1 0.0232 79 H 5.6300 2.6810 2.6120 H 1 UNL1 0.0232 80 H 6.6320 -0.9680 1.7410 H 1 UNL1 0.0233 81 H 5.4780 -0.1430 2.8160 H 1 UNL1 0.0233 82 H 4.8860 -1.2680 1.5700 H 1 UNL1 0.0233 @BOND 1 1 14 1 2 1 35 1 3 1 36 1 4 2 4 1 5 2 1 1 6 2 37 1 7 3 2 1 8 3 38 1 9 4 6 1 10 4 39 1 11 5 4 1 12 5 40 1 13 6 7 1 14 6 41 1 15 6 42 1 16 7 8 1 17 7 43 1 18 8 9 2 19 8 11 1 20 10 11 1 21 10 44 1 22 10 45 1 23 12 10 1 24 12 46 1 25 13 15 1 26 13 12 1 27 13 47 1 28 14 13 1 29 14 7 1 30 14 23 1 31 15 48 1 32 15 49 1 33 16 15 1 34 16 17 1 35 16 50 1 36 16 51 1 37 17 18 1 38 17 22 1 39 18 12 1 40 18 19 1 41 18 52 1 42 19 53 1 43 19 54 1 44 20 19 1 45 20 55 1 46 20 56 1 47 21 17 1 48 21 24 1 49 21 20 1 50 21 57 1 51 22 58 1 52 22 59 1 53 22 60 1 54 23 61 1 55 23 62 1 56 23 63 1 57 24 64 1 58 25 24 1 59 25 65 1 60 25 66 1 61 25 67 1 62 26 28 1 63 26 24 1 64 26 68 1 65 27 26 1 66 27 69 1 67 28 30 1 68 28 70 1 69 29 28 1 70 29 71 1 71 30 31 1 72 30 34 1 73 30 72 1 74 31 33 1 75 31 73 1 76 32 31 1 77 32 74 1 78 32 75 1 79 32 76 1 80 33 77 1 81 33 78 1 82 33 79 1 83 34 80 1 84 34 81 1 85 34 82 1