@MOLECULE ***** 53 53 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.9010 1.7040 -1.4950 O.2 1 UNL1 -0.2510 2 C -7.6380 2.3550 -0.5120 C.2 1 UNL1 0.3047 3 O -8.3050 3.4920 -0.2620 O.3 1 UNL1 -0.4806 4 C -6.5660 1.8850 0.4380 C.3 1 UNL1 0.0449 5 C -5.9730 0.5700 -0.0720 C.3 1 UNL1 -0.0405 6 C -4.8850 0.0940 0.8910 C.3 1 UNL1 -0.0233 7 C -4.2920 -1.2210 0.3820 C.3 1 UNL1 0.0892 8 O -4.4120 -2.3740 1.2170 O.3 1 UNL1 -0.3639 9 C -3.1020 -1.8090 1.1430 C.3 1 UNL1 0.1037 10 C -2.0600 -2.5550 0.3490 C.2 1 UNL1 -0.0532 11 C -0.7950 -2.1330 0.3480 C.2 1 UNL1 -0.0632 12 C 0.2170 -2.8580 -0.4230 C.2 1 UNL1 -0.0620 13 C 1.4970 -2.4320 -0.4240 C.2 1 UNL1 -0.0621 14 C 2.5100 -3.1560 -1.1950 C.2 1 UNL1 -0.0654 15 C 3.7550 -2.6850 -1.2680 C.2 1 UNL1 -0.0803 16 C 4.1600 -1.4940 -0.4390 C.3 1 UNL1 -0.0163 17 C 5.3710 -1.8450 0.3870 C.2 1 UNL1 -0.0842 18 C 6.4330 -1.0790 0.3500 C.2 1 UNL1 -0.0876 19 C 6.3920 0.2310 -0.3920 C.3 1 UNL1 -0.0348 20 C 6.8440 1.3590 0.5390 C.3 1 UNL1 -0.0496 21 C 6.8010 2.6900 -0.2150 C.3 1 UNL1 -0.0530 22 C 7.2530 3.8170 0.7160 C.3 1 UNL1 -0.0559 23 C 7.2110 5.1480 -0.0370 C.3 1 UNL1 -0.0653 24 H -8.9870 3.7500 -0.8970 H 1 UNL1 0.2951 25 H -5.7810 2.6380 0.4990 H 1 UNL1 0.0377 26 H -6.9990 1.7300 1.4260 H 1 UNL1 0.0377 27 H -6.7590 -0.1830 -0.1340 H 1 UNL1 0.0271 28 H -5.5410 0.7260 -1.0610 H 1 UNL1 0.0271 29 H -4.0990 0.8470 0.9530 H 1 UNL1 0.0291 30 H -5.3170 -0.0620 1.8800 H 1 UNL1 0.0291 31 H -4.3280 -1.3690 -0.6980 H 1 UNL1 0.0625 32 H -2.7340 -1.2630 2.0110 H 1 UNL1 0.0667 33 H -2.3380 -3.4300 -0.2190 H 1 UNL1 0.0598 34 H -0.5170 -1.2580 0.9160 H 1 UNL1 0.0615 35 H -0.0600 -3.7330 -0.9910 H 1 UNL1 0.0617 36 H 1.7750 -1.5560 0.1440 H 1 UNL1 0.0617 37 H 2.2480 -4.0720 -1.7050 H 1 UNL1 0.0615 38 H 4.4730 -3.1580 -1.9220 H 1 UNL1 0.0575 39 H 4.3980 -0.6580 -1.0960 H 1 UNL1 0.0350 40 H 3.3390 -1.2150 0.2210 H 1 UNL1 0.0350 41 H 5.3630 -2.7280 1.0090 H 1 UNL1 0.0572 42 H 7.3390 -1.3880 0.8520 H 1 UNL1 0.0569 43 H 7.0580 0.1830 -1.2530 H 1 UNL1 0.0307 44 H 5.3740 0.4260 -0.7300 H 1 UNL1 0.0307 45 H 6.1780 1.4080 1.4000 H 1 UNL1 0.0268 46 H 7.8610 1.1650 0.8770 H 1 UNL1 0.0268 47 H 7.4680 2.6410 -1.0760 H 1 UNL1 0.0265 48 H 5.7840 2.8840 -0.5530 H 1 UNL1 0.0265 49 H 6.5880 3.8660 1.5770 H 1 UNL1 0.0263 50 H 8.2710 3.6230 1.0540 H 1 UNL1 0.0263 51 H 6.1940 5.3420 -0.3760 H 1 UNL1 0.0230 52 H 7.5330 5.9510 0.6260 H 1 UNL1 0.0230 53 H 7.8770 5.0990 -0.8990 H 1 UNL1 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 14 15 2 8 14 13 1 9 12 13 2 10 12 11 1 11 10 11 2 12 10 9 1 13 7 9 1 14 7 8 1 15 15 16 1 16 9 8 1 17 16 17 1 18 17 18 2 19 19 18 1 20 19 20 1 21 21 20 1 22 21 22 1 23 22 23 1 24 3 24 1 25 4 25 1 26 4 26 1 27 5 27 1 28 5 28 1 29 6 29 1 30 6 30 1 31 7 31 1 32 9 32 1 33 10 33 1 34 11 34 1 35 12 35 1 36 13 36 1 37 14 37 1 38 15 38 1 39 16 39 1 40 16 40 1 41 17 41 1 42 18 42 1 43 19 43 1 44 19 44 1 45 20 45 1 46 20 46 1 47 21 47 1 48 21 48 1 49 22 49 1 50 22 50 1 51 23 51 1 52 23 52 1 53 23 53 1