@MOLECULE ***** 42 44 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5440 0.2560 1.0800 C.ar 1 UNL1 -0.0575 2 C 0.7750 -1.0050 0.0560 C.ar 1 UNL1 -0.0101 3 C 3.3730 -0.0490 0.0150 C.ar 1 UNL1 -0.0419 4 C -2.1820 -3.3240 0.1870 C.2 1 UNL1 -0.0236 5 C -0.8560 -2.8720 0.1700 C.2 1 UNL1 -0.0430 6 C -0.6140 -1.5180 0.0790 C.2 1 UNL1 0.0752 7 C -4.0750 1.0440 0.5970 C.3 1 UNL1 0.1455 8 C 4.9850 1.3490 -1.2480 C.3 1 UNL1 -0.0560 9 C 4.7860 0.4740 -0.0090 C.3 1 UNL1 -0.0127 10 C 1.6180 -1.3140 -1.0120 C.ar 1 UNL1 -0.0535 11 C 1.2490 -0.2200 1.1070 C.ar 1 UNL1 -0.0535 12 C 2.9110 -0.8320 -1.0270 C.ar 1 UNL1 -0.0575 13 C -3.2060 -2.4570 0.1050 C.2 1 UNL1 0.0846 14 C -1.7580 -0.5850 0.0060 C.2 1 UNL1 0.3511 15 C -4.2370 -0.2910 -0.1280 C.3 1 UNL1 0.1086 16 C 5.0440 1.3050 1.2500 C.3 1 UNL1 -0.0560 17 C 5.7650 -0.7020 -0.0520 C.3 1 UNL1 -0.0560 18 N -1.4570 0.6900 -0.0320 N.2 1 UNL1 0.0913 19 N -3.0230 -1.1010 0.0010 N.pl3 1 UNL1 -0.1896 20 O -2.1440 2.8920 0.7550 O.2 1 UNL1 -0.1304 21 O -2.7920 2.1040 -1.5020 O.2 1 UNL1 -0.1304 22 S -2.6150 1.8690 -0.1120 S.O2 1 UNL1 0.1529 23 H 2.9120 0.8640 1.8930 H 1 UNL1 0.0621 24 H -2.3840 -4.3830 0.2630 H 1 UNL1 0.0652 25 H -0.0370 -3.5730 0.2280 H 1 UNL1 0.0627 26 H -4.9620 1.6600 0.4440 H 1 UNL1 0.0580 27 H -3.9220 0.8720 1.6620 H 1 UNL1 0.0580 28 H 4.2890 2.1870 -1.2170 H 1 UNL1 0.0238 29 H 6.0080 1.7270 -1.2650 H 1 UNL1 0.0238 30 H 4.8020 0.7570 -2.1440 H 1 UNL1 0.0238 31 H 1.2590 -1.9280 -1.8240 H 1 UNL1 0.0624 32 H 0.6040 0.0150 1.9410 H 1 UNL1 0.0624 33 H 3.5630 -1.0670 -1.8550 H 1 UNL1 0.0621 34 H -4.2150 -2.8430 0.1220 H 1 UNL1 0.1060 35 H -5.0780 -0.8350 0.3030 H 1 UNL1 0.0748 36 H -4.4330 -0.1060 -1.1840 H 1 UNL1 0.0748 37 H 4.3470 2.1430 1.2810 H 1 UNL1 0.0238 38 H 4.9020 0.6820 2.1320 H 1 UNL1 0.0238 39 H 6.0660 1.6840 1.2320 H 1 UNL1 0.0238 40 H 6.7870 -0.3240 -0.0690 H 1 UNL1 0.0238 41 H 5.6230 -1.3250 0.8310 H 1 UNL1 0.0238 42 H 5.5810 -1.2940 -0.9490 H 1 UNL1 0.0238 @BOND 1 8 9 1 2 17 9 1 3 16 9 1 4 9 3 1 5 3 12 ar 6 3 1 ar 7 12 10 ar 8 1 11 ar 9 10 2 ar 10 11 2 ar 11 2 6 1 12 21 22 2 13 18 22 1 14 18 14 2 15 20 22 2 16 22 7 1 17 6 14 1 18 6 5 2 19 14 19 1 20 5 4 1 21 7 15 1 22 19 15 1 23 19 13 1 24 4 13 2 25 1 23 1 26 4 24 1 27 5 25 1 28 7 26 1 29 7 27 1 30 8 28 1 31 8 29 1 32 8 30 1 33 10 31 1 34 11 32 1 35 12 33 1 36 13 34 1 37 15 35 1 38 15 36 1 39 16 37 1 40 16 38 1 41 16 39 1 42 17 40 1 43 17 41 1 44 17 42 1