@MOLECULE ***** 53 56 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1270 4.2850 -0.2040 C.3 1 UNL1 -0.0442 2 C 2.8460 2.9860 0.1660 C.3 1 UNL1 0.0791 3 C 4.0210 0.1050 0.1560 C.3 1 UNL1 0.0204 4 C 4.2630 -1.2780 -0.4550 C.3 1 UNL1 -0.0382 5 C 3.6650 -2.3510 0.4580 C.3 1 UNL1 -0.0464 6 C 2.1520 -2.1340 0.5740 C.3 1 UNL1 -0.0109 7 C -2.1100 -2.8050 -0.3460 C.3 1 UNL1 -0.0144 8 C -0.6220 -2.9240 -0.0130 C.3 1 UNL1 0.0035 9 C 1.5370 -2.1610 -0.8270 C.3 1 UNL1 0.0038 10 C -3.9240 -1.1210 -0.1230 C.ar 1 UNL1 -0.0164 11 C -4.3860 0.1780 0.0140 C.ar 1 UNL1 0.1204 12 C -3.4810 1.2270 0.0830 C.ar 1 UNL1 -0.0196 13 S 1.7580 1.5750 -0.1740 S.O2 1 UNL1 0.0318 14 O 0.5880 1.6430 0.6280 O.2 1 UNL1 -0.1580 15 O 1.6750 1.3350 -1.5720 O.2 1 UNL1 -0.1580 16 N 2.5830 0.2660 0.4160 N.3 1 UNL1 -0.1777 17 C 1.8960 -0.7640 1.2090 C.3 1 UNL1 0.0372 18 C 0.3950 -0.4830 1.2370 C.3 1 UNL1 -0.0156 19 C -0.1760 -0.5610 -0.1820 C.3 1 UNL1 0.0374 20 C -1.6660 -0.3320 -0.1200 C.ar 1 UNL1 -0.0268 21 C -2.5630 -1.3760 -0.1910 C.ar 1 UNL1 -0.0380 22 N 0.1020 -1.8820 -0.7520 N.3 1 UNL1 -0.2947 23 C -2.1270 0.9690 0.0150 C.ar 1 UNL1 -0.0534 24 O -5.7210 0.4230 0.0820 O.3 1 UNL1 -0.4951 25 C -6.1230 1.7870 0.2230 C.3 1 UNL1 0.0788 26 H 2.7800 5.1330 0.0010 H 1 UNL1 0.0246 27 H 1.8710 4.2700 -1.2630 H 1 UNL1 0.0246 28 H 1.2160 4.3770 0.3890 H 1 UNL1 0.0246 29 H 3.7570 2.8940 -0.4270 H 1 UNL1 0.0513 30 H 3.1020 3.0010 1.2250 H 1 UNL1 0.0513 31 H 4.5730 0.1920 1.0920 H 1 UNL1 0.0444 32 H 4.3550 0.8750 -0.5390 H 1 UNL1 0.0444 33 H 3.7900 -1.3310 -1.4360 H 1 UNL1 0.0278 34 H 5.3350 -1.4470 -0.5590 H 1 UNL1 0.0278 35 H 3.8590 -3.3380 0.0360 H 1 UNL1 0.0269 36 H 4.1190 -2.2830 1.4460 H 1 UNL1 0.0269 37 H 1.7160 -2.9150 1.1960 H 1 UNL1 0.0329 38 H -2.2780 -3.1290 -1.3730 H 1 UNL1 0.0326 39 H -2.6830 -3.4410 0.3300 H 1 UNL1 0.0326 40 H -0.4730 -2.7860 1.0580 H 1 UNL1 0.0430 41 H -0.2570 -3.9070 -0.3120 H 1 UNL1 0.0430 42 H 2.0200 -1.4080 -1.4490 H 1 UNL1 0.0430 43 H 1.6880 -3.1460 -1.2700 H 1 UNL1 0.0430 44 H -4.6280 -1.9390 -0.1760 H 1 UNL1 0.0657 45 H -3.8350 2.2420 0.1870 H 1 UNL1 0.0654 46 H 2.2840 -0.7570 2.2280 H 1 UNL1 0.0483 47 H -0.1000 -1.2210 1.8670 H 1 UNL1 0.0299 48 H 0.2210 0.5140 1.6410 H 1 UNL1 0.0299 49 H 0.2850 0.2090 -0.8020 H 1 UNL1 0.0513 50 H -1.4230 1.7860 0.0680 H 1 UNL1 0.0622 51 H -5.7030 2.1970 1.1420 H 1 UNL1 0.0660 52 H -5.7630 2.3620 -0.6290 H 1 UNL1 0.0660 53 H -7.2110 1.8420 0.2650 H 1 UNL1 0.0660 @BOND 1 7 8 1 2 7 21 1 3 10 21 ar 4 10 11 ar 5 24 25 1 6 24 11 1 7 8 22 1 8 21 20 ar 9 11 12 ar 10 22 19 1 11 22 9 1 12 20 19 1 13 20 23 ar 14 12 23 ar 15 19 18 1 16 9 6 1 17 18 17 1 18 6 5 1 19 6 17 1 20 5 4 1 21 17 16 1 22 4 3 1 23 16 3 1 24 16 13 1 25 14 13 2 26 13 15 2 27 13 2 1 28 1 2 1 29 1 26 1 30 1 27 1 31 1 28 1 32 2 29 1 33 2 30 1 34 3 31 1 35 3 32 1 36 4 33 1 37 4 34 1 38 5 35 1 39 5 36 1 40 6 37 1 41 7 38 1 42 7 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 10 44 1 48 12 45 1 49 17 46 1 50 18 47 1 51 18 48 1 52 19 49 1 53 23 50 1 54 25 51 1 55 25 52 1 56 25 53 1