@MOLECULE ***** 45 48 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6700 2.5010 -1.0540 C.ar 1 UNL1 -0.0490 2 C -3.2130 -1.0760 1.4580 C.3 1 UNL1 0.0207 3 C -2.8760 0.0560 2.4330 C.3 1 UNL1 -0.0362 4 C -3.5820 1.3380 1.9850 C.3 1 UNL1 -0.0244 5 C -3.4280 0.6200 -0.4050 C.3 1 UNL1 0.0465 6 C 1.6500 0.2680 -0.2550 C.ar 1 UNL1 0.0175 7 C 2.4500 -0.6760 0.3810 C.ar 1 UNL1 0.0451 8 N 3.6790 -0.0720 0.6140 N.am 1 UNL1 -0.2671 9 C 3.6720 1.2060 0.1500 C.2 1 UNL1 0.2515 10 C 0.3280 0.0620 -0.6520 C.ar 1 UNL1 0.0110 11 C -0.2250 -1.2040 -0.4000 C.ar 1 UNL1 0.1133 12 C 0.5550 -2.1470 0.2130 C.ar 1 UNL1 -0.0330 13 C 1.8690 -1.9090 0.6130 C.ar 1 UNL1 -0.0378 14 C 2.3510 1.4700 -0.4320 C.ar 1 UNL1 0.0468 15 C 0.3500 2.3100 -1.4630 C.ar 1 UNL1 -0.0604 16 C -0.3280 1.1350 -1.2800 C.ar 1 UNL1 -0.0521 17 O 4.5990 1.9920 0.2060 O.2 1 UNL1 -0.2696 18 C 4.8190 -0.7190 1.2680 C.3 1 UNL1 0.0173 19 S -1.8860 -1.5700 -0.8610 S.O2 1 UNL1 0.0615 20 O -2.0490 -1.0900 -2.1880 O.2 1 UNL1 -0.1528 21 O -2.1170 -2.9210 -0.4880 O.2 1 UNL1 -0.1528 22 N -2.8740 -0.6460 0.0940 N.3 1 UNL1 -0.1741 23 C 5.6880 -1.4080 0.2140 C.3 1 UNL1 -0.0489 24 C -3.0860 1.7360 0.5930 C.3 1 UNL1 0.0696 25 O -3.7230 2.9490 0.1880 O.3 1 UNL1 -0.3905 26 H 2.1570 3.4510 -1.2190 H 1 UNL1 0.0625 27 H -2.6360 -1.9640 1.7150 H 1 UNL1 0.0444 28 H -4.2780 -1.3030 1.5150 H 1 UNL1 0.0444 29 H -3.2130 -0.2130 3.4340 H 1 UNL1 0.0279 30 H -1.7980 0.2190 2.4440 H 1 UNL1 0.0279 31 H -4.6580 1.1670 1.9510 H 1 UNL1 0.0291 32 H -3.3640 2.1390 2.6910 H 1 UNL1 0.0291 33 H -2.9920 0.8510 -1.3770 H 1 UNL1 0.0469 34 H -4.5100 0.5330 -0.5020 H 1 UNL1 0.0469 35 H 0.1280 -3.1200 0.4060 H 1 UNL1 0.0638 36 H 2.4340 -2.6890 1.1030 H 1 UNL1 0.0637 37 H -0.1610 3.1290 -1.9470 H 1 UNL1 0.0618 38 H -1.3500 1.0340 -1.6140 H 1 UNL1 0.0624 39 H 5.4110 0.0320 1.7920 H 1 UNL1 0.0466 40 H 4.4570 -1.4590 1.9820 H 1 UNL1 0.0466 41 H 5.0960 -2.1590 -0.3100 H 1 UNL1 0.0245 42 H 6.0500 -0.6680 -0.4990 H 1 UNL1 0.0245 43 H 6.5360 -1.8900 0.7010 H 1 UNL1 0.0245 44 H -2.0060 1.8830 0.6200 H 1 UNL1 0.0606 45 H -3.5530 3.6980 0.7760 H 1 UNL1 0.2098 @BOND 1 25 24 1 2 24 4 1 3 24 5 1 4 4 3 1 5 3 2 1 6 5 22 1 7 22 2 1 8 22 19 1 9 21 19 2 10 15 16 ar 11 15 1 ar 12 16 10 ar 13 19 20 2 14 19 11 1 15 1 14 ar 16 10 11 ar 17 10 6 ar 18 11 12 ar 19 6 14 ar 20 6 7 ar 21 14 9 1 22 12 13 ar 23 7 13 ar 24 7 8 1 25 9 17 2 26 9 8 am 27 8 18 1 28 23 18 1 29 1 26 1 30 2 27 1 31 2 28 1 32 3 29 1 33 3 30 1 34 4 31 1 35 4 32 1 36 5 33 1 37 5 34 1 38 12 35 1 39 13 36 1 40 15 37 1 41 16 38 1 42 18 39 1 43 18 40 1 44 23 41 1 45 23 42 1 46 23 43 1 47 24 44 1 48 25 45 1