@MOLECULE ***** 50 52 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6310 1.8720 -0.3020 C.ar 1 UNL1 0.1682 2 C 1.7060 2.9230 -0.4170 C.ar 1 UNL1 0.1485 3 C 2.1990 4.2200 -0.6320 C.ar 1 UNL1 0.1472 4 C 0.5710 1.0940 -0.0930 C.ar 1 UNL1 0.1733 5 N 3.5140 4.3920 -0.7170 N.ar 1 UNL1 -0.2188 6 N 3.9280 2.1410 -0.3960 N.ar 1 UNL1 -0.2159 7 C 4.3450 3.3730 -0.6030 C.ar 1 UNL1 0.1205 8 C -5.9500 0.6490 0.2660 C.2 1 UNL1 0.2263 9 C -4.6490 1.3910 0.0980 C.3 1 UNL1 0.0259 10 C -3.4830 0.4040 0.1920 C.3 1 UNL1 -0.0353 11 C -2.1620 1.1570 0.0200 C.3 1 UNL1 0.0015 12 C 2.4180 -0.6240 0.0850 C.3 1 UNL1 0.1676 13 C 1.8430 -2.8660 0.0180 C.3 1 UNL1 0.1157 14 C 0.5640 -3.7070 0.0220 C.3 1 UNL1 0.1510 15 C 2.2960 -2.5940 1.4660 C.3 1 UNL1 0.1133 16 C 2.3210 -1.0500 1.5720 C.3 1 UNL1 0.1286 17 N 1.3340 5.2960 -0.7540 N.pl3 1 UNL1 -0.3413 18 N 0.4670 2.3860 -0.2810 N.ar 1 UNL1 -0.2166 19 N 1.8900 0.7300 -0.0990 N.ar 1 UNL1 -0.2740 20 N -8.2970 0.6470 0.3720 N.3 1 UNL1 -0.2544 21 N -7.1180 1.3190 0.2190 N.am 1 UNL1 -0.2536 22 N 0.2080 -4.0600 -1.3540 N.2 1 UNL1 0.1211 23 N 0.1440 -5.1400 -1.6580 N.2 1 UNL1 0.2187 24 N 0.0790 -6.2200 -1.9620 N.2 1 UNL1 0.1045 25 O -5.9450 -0.5500 0.4440 O.2 1 UNL1 -0.2745 26 O 1.5920 -1.5920 -0.5970 O.3 1 UNL1 -0.3458 27 O 3.6010 -3.1320 1.6910 O.3 1 UNL1 -0.3864 28 O 3.4650 -0.6080 2.3050 O.3 1 UNL1 -0.3847 29 S -0.7840 -0.0100 0.1320 S.3 1 UNL1 -0.0876 30 H 5.4070 3.5570 -0.6780 H 1 UNL1 0.1048 31 H -4.6330 1.8800 -0.8760 H 1 UNL1 0.0359 32 H -4.5540 2.1410 0.8820 H 1 UNL1 0.0359 33 H -3.4990 -0.0850 1.1660 H 1 UNL1 0.0278 34 H -3.5780 -0.3460 -0.5930 H 1 UNL1 0.0278 35 H -2.1470 1.6460 -0.9540 H 1 UNL1 0.0381 36 H -2.0670 1.9070 0.8050 H 1 UNL1 0.0381 37 H 3.4480 -0.6840 -0.2650 H 1 UNL1 0.0867 38 H 2.6300 -3.3910 -0.5240 H 1 UNL1 0.0644 39 H 0.7290 -4.6160 0.6000 H 1 UNL1 0.0607 40 H -0.2460 -3.1330 0.4720 H 1 UNL1 0.0607 41 H 1.5830 -3.0160 2.1740 H 1 UNL1 0.0647 42 H 1.4030 -0.6770 2.0250 H 1 UNL1 0.0665 43 H 0.3760 5.1570 -0.6900 H 1 UNL1 0.1438 44 H 1.6860 6.1870 -0.9020 H 1 UNL1 0.1438 45 H -8.3100 0.1320 1.2400 H 1 UNL1 0.1405 46 H -9.0830 1.2770 0.3140 H 1 UNL1 0.1405 47 H -7.1220 2.2790 0.0770 H 1 UNL1 0.1687 48 H 0.8640 -6.6750 -2.3070 H 1 UNL1 0.2878 49 H 3.6550 -4.0910 1.5790 H 1 UNL1 0.2100 50 H 3.4510 -0.8510 3.2410 H 1 UNL1 0.2101 @UNITY_ATOM_ATTR 23 1 charge 1 @BOND 1 24 23 2 2 23 22 2 3 17 3 1 4 22 14 1 5 18 2 ar 6 18 4 ar 7 29 4 1 8 29 11 1 9 3 2 ar 10 3 5 ar 11 2 1 ar 12 4 19 ar 13 5 7 ar 14 26 13 1 15 26 12 1 16 1 19 ar 17 1 6 ar 18 19 12 1 19 14 13 1 20 7 6 ar 21 11 10 1 22 13 15 1 23 12 16 1 24 10 9 1 25 16 15 1 26 16 28 1 27 15 27 1 28 25 8 2 29 9 8 1 30 8 21 am 31 21 20 1 32 7 30 1 33 9 31 1 34 9 32 1 35 10 33 1 36 10 34 1 37 11 35 1 38 11 36 1 39 12 37 1 40 13 38 1 41 14 39 1 42 14 40 1 43 15 41 1 44 16 42 1 45 17 43 1 46 17 44 1 47 20 45 1 48 20 46 1 49 21 47 1 50 24 48 1 51 27 49 1 52 28 50 1