@MOLECULE ***** 57 57 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.0110 3.3090 -0.5020 C.2 1 UNL1 0.3047 2 C -4.6890 2.7120 -0.0930 C.3 1 UNL1 0.0451 3 C -4.9170 1.3130 0.4840 C.3 1 UNL1 -0.0395 4 C -3.5750 0.7080 0.8990 C.3 1 UNL1 -0.0343 5 C -3.7990 -0.6700 1.4670 C.2 1 UNL1 -0.0879 6 C -3.1400 -1.6930 0.9830 C.2 1 UNL1 -0.0876 7 C -2.0380 -1.4740 -0.0210 C.3 1 UNL1 -0.0286 8 C -0.7680 -2.1820 0.4540 C.3 1 UNL1 0.0018 9 C -0.9590 -3.7130 0.3980 C.3 1 UNL1 0.0659 10 C 0.4200 -4.2390 -0.0730 C.3 1 UNL1 0.0328 11 C 0.8580 -3.1870 -1.0880 C.2 1 UNL1 0.1429 12 C 0.4020 -1.8650 -0.4950 C.3 1 UNL1 0.0412 13 C 1.5310 -1.2280 0.2730 C.2 1 UNL1 -0.0750 14 C 1.9510 -0.0300 -0.0520 C.2 1 UNL1 -0.0592 15 C 3.0800 0.6070 0.7160 C.3 1 UNL1 0.0734 16 C 4.1900 1.0170 -0.2540 C.3 1 UNL1 -0.0232 17 C 5.2790 1.7750 0.5080 C.3 1 UNL1 -0.0504 18 C 6.3890 2.1840 -0.4620 C.3 1 UNL1 -0.0532 19 C 7.4780 2.9420 0.2990 C.3 1 UNL1 -0.0559 20 C 8.5880 3.3520 -0.6710 C.3 1 UNL1 -0.0653 21 O -6.0550 4.5390 -1.0380 O.3 1 UNL1 -0.4806 22 O -7.0310 2.6800 -0.3480 O.2 1 UNL1 -0.2510 23 O -1.9790 -4.0580 -0.5410 O.3 1 UNL1 -0.3911 24 O 1.4390 -3.3660 -2.1310 O.2 1 UNL1 -0.2967 25 O 3.5970 -0.3280 1.6650 O.3 1 UNL1 -0.3878 26 H -4.2230 3.3450 0.6620 H 1 UNL1 0.0378 27 H -4.0360 2.6440 -0.9630 H 1 UNL1 0.0378 28 H -5.3830 0.6810 -0.2720 H 1 UNL1 0.0273 29 H -5.5700 1.3810 1.3540 H 1 UNL1 0.0273 30 H -3.1080 1.3410 1.6540 H 1 UNL1 0.0307 31 H -2.9220 0.6400 0.0290 H 1 UNL1 0.0307 32 H -4.5040 -0.8130 2.2730 H 1 UNL1 0.0569 33 H -3.3870 -2.6950 1.3030 H 1 UNL1 0.0569 34 H -1.8430 -0.4060 -0.1180 H 1 UNL1 0.0311 35 H -2.3400 -1.8780 -0.9870 H 1 UNL1 0.0311 36 H -0.5220 -1.8710 1.4690 H 1 UNL1 0.0338 37 H -1.2010 -4.1050 1.3860 H 1 UNL1 0.0600 38 H 1.1200 -4.2860 0.7610 H 1 UNL1 0.0367 39 H 0.3190 -5.2140 -0.5490 H 1 UNL1 0.0367 40 H 0.0670 -1.1970 -1.2890 H 1 UNL1 0.0424 41 H 1.9930 -1.7580 1.0920 H 1 UNL1 0.0577 42 H 1.4880 0.5000 -0.8720 H 1 UNL1 0.0595 43 H 2.7100 1.4890 1.2390 H 1 UNL1 0.0637 44 H 3.7750 1.6600 -1.0300 H 1 UNL1 0.0293 45 H 4.6190 0.1260 -0.7120 H 1 UNL1 0.0293 46 H 5.6940 1.1320 1.2840 H 1 UNL1 0.0266 47 H 4.8490 2.6660 0.9660 H 1 UNL1 0.0266 48 H 5.9740 2.8280 -1.2380 H 1 UNL1 0.0265 49 H 6.8180 1.2930 -0.9200 H 1 UNL1 0.0265 50 H 7.8930 2.2990 1.0760 H 1 UNL1 0.0263 51 H 7.0480 3.8330 0.7570 H 1 UNL1 0.0263 52 H 9.3640 3.8920 -0.1280 H 1 UNL1 0.0230 53 H 9.0170 2.4610 -1.1280 H 1 UNL1 0.0230 54 H 8.1730 3.9950 -1.4470 H 1 UNL1 0.0230 55 H -6.9030 4.9210 -1.3000 H 1 UNL1 0.2951 56 H -2.0530 -5.0220 -0.5320 H 1 UNL1 0.2098 57 H 3.9130 -1.0910 1.1620 H 1 UNL1 0.2102 @BOND 1 1 2 1 2 1 21 1 3 1 22 2 4 2 3 1 5 2 26 1 6 2 27 1 7 3 4 1 8 3 28 1 9 3 29 1 10 4 5 1 11 4 30 1 12 4 31 1 13 5 6 2 14 5 32 1 15 6 7 1 16 6 33 1 17 7 8 1 18 7 34 1 19 7 35 1 20 8 9 1 21 8 12 1 22 8 36 1 23 9 10 1 24 9 23 1 25 9 37 1 26 10 11 1 27 10 38 1 28 10 39 1 29 11 12 1 30 11 24 2 31 12 13 1 32 12 40 1 33 13 14 2 34 13 41 1 35 14 15 1 36 14 42 1 37 15 16 1 38 15 25 1 39 15 43 1 40 16 17 1 41 16 44 1 42 16 45 1 43 17 18 1 44 17 46 1 45 17 47 1 46 18 19 1 47 18 48 1 48 18 49 1 49 19 20 1 50 19 50 1 51 19 51 1 52 20 52 1 53 20 53 1 54 20 54 1 55 21 55 1 56 23 56 1 57 25 57 1