@MOLECULE ***** 47 49 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6920 0.5350 0.6130 C.3 1 UNL1 0.0868 2 C -3.0750 0.6080 -0.0370 C.3 1 UNL1 0.0033 3 C -3.9840 1.5190 0.7940 C.3 1 UNL1 -0.0445 4 C -5.3860 1.5210 0.1770 C.3 1 UNL1 -0.0291 5 C -5.9090 0.0840 0.1110 C.3 1 UNL1 0.0477 6 O -5.0020 -0.7170 -0.6490 O.3 1 UNL1 -0.3794 7 C 1.2950 -1.4230 1.3550 C.3 1 UNL1 0.0207 8 C 4.2520 0.8570 1.1880 C.3 1 UNL1 -0.0461 9 C 4.7240 1.7500 0.0370 C.3 1 UNL1 -0.0525 10 C 5.3260 0.8780 -1.0680 C.3 1 UNL1 -0.0530 11 C 4.2620 -0.0890 -1.5930 C.3 1 UNL1 -0.0525 12 C 3.7880 -0.9920 -0.4510 C.3 1 UNL1 -0.0461 13 O -0.9610 -1.7890 -0.4720 O.2 1 UNL1 -0.1580 14 S -0.5750 -0.4220 -0.4470 S.O2 1 UNL1 0.0322 15 O -0.3000 0.2840 -1.6490 O.2 1 UNL1 -0.1580 16 C -3.6870 -0.7950 -0.0950 C.3 1 UNL1 0.0520 17 N 0.8680 -0.4210 0.3660 N.3 1 UNL1 -0.1806 18 C 2.7140 -1.0320 1.8260 C.3 1 UNL1 -0.0317 19 C 3.2250 -0.1390 0.6750 C.3 1 UNL1 -0.0137 20 C 1.9380 0.5850 0.2170 C.3 1 UNL1 0.0258 21 H -1.2970 1.5440 0.7400 H 1 UNL1 0.0519 22 H -1.7730 0.0520 1.5870 H 1 UNL1 0.0519 23 H -2.9830 1.0080 -1.0460 H 1 UNL1 0.0339 24 H -4.0360 1.1470 1.8170 H 1 UNL1 0.0270 25 H -3.5830 2.5330 0.7930 H 1 UNL1 0.0270 26 H -6.0540 2.1240 0.7940 H 1 UNL1 0.0287 27 H -5.3410 1.9390 -0.8280 H 1 UNL1 0.0287 28 H -5.9920 -0.3200 1.1200 H 1 UNL1 0.0560 29 H -6.8890 0.0750 -0.3660 H 1 UNL1 0.0560 30 H 0.6100 -1.4210 2.2030 H 1 UNL1 0.0444 31 H 1.3160 -2.4110 0.8970 H 1 UNL1 0.0444 32 H 5.1040 0.3180 1.6030 H 1 UNL1 0.0271 33 H 3.8020 1.4750 1.9650 H 1 UNL1 0.0271 34 H 3.8770 2.3080 -0.3610 H 1 UNL1 0.0265 35 H 5.4790 2.4460 0.4030 H 1 UNL1 0.0265 36 H 5.6740 1.5130 -1.8820 H 1 UNL1 0.0265 37 H 6.1650 0.3100 -0.6660 H 1 UNL1 0.0265 38 H 3.4170 0.4780 -1.9840 H 1 UNL1 0.0265 39 H 4.6880 -0.7000 -2.3880 H 1 UNL1 0.0265 40 H 3.0130 -1.6650 -0.8190 H 1 UNL1 0.0271 41 H 4.6290 -1.5770 -0.0780 H 1 UNL1 0.0271 42 H -3.0660 -1.4360 -0.7200 H 1 UNL1 0.0563 43 H -3.7410 -1.2100 0.9120 H 1 UNL1 0.0563 44 H 2.6670 -0.4700 2.7590 H 1 UNL1 0.0284 45 H 3.3420 -1.9150 1.9380 H 1 UNL1 0.0284 46 H 2.0270 0.8950 -0.8240 H 1 UNL1 0.0449 47 H 1.7400 1.4460 0.8550 H 1 UNL1 0.0449 @BOND 1 12 11 1 2 12 19 1 3 11 10 1 4 10 9 1 5 18 19 1 6 18 7 1 7 19 20 1 8 19 8 1 9 15 14 2 10 20 17 1 11 13 14 2 12 17 14 1 13 17 7 1 14 14 1 1 15 8 9 1 16 1 2 1 17 2 3 1 18 2 16 1 19 3 4 1 20 16 6 1 21 4 5 1 22 6 5 1 23 1 21 1 24 1 22 1 25 2 23 1 26 3 24 1 27 3 25 1 28 4 26 1 29 4 27 1 30 5 28 1 31 5 29 1 32 7 30 1 33 7 31 1 34 8 32 1 35 8 33 1 36 9 34 1 37 9 35 1 38 10 36 1 39 10 37 1 40 11 38 1 41 11 39 1 42 12 40 1 43 12 41 1 44 16 42 1 45 16 43 1 46 18 44 1 47 18 45 1 48 20 46 1 49 20 47 1