@MOLECULE ***** 47 50 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6650 -2.2410 0.0710 O.2 1 UNL1 -0.2684 2 C 0.4810 -1.0390 0.1140 C.2 1 UNL1 0.2650 3 C 1.6290 -0.1160 0.0790 C.ar 1 UNL1 0.1547 4 C 3.0500 -0.4810 -0.0040 C.ar 1 UNL1 0.0321 5 C 3.7680 -1.6710 -0.0740 C.ar 1 UNL1 -0.0503 6 C 5.1330 -1.6310 -0.1440 C.ar 1 UNL1 -0.0610 7 C 5.8040 -0.4150 -0.1450 C.ar 1 UNL1 -0.0597 8 C 5.1180 0.7650 -0.0780 C.ar 1 UNL1 -0.0360 9 C 3.7280 0.7540 -0.0060 C.ar 1 UNL1 0.0693 10 N 2.7590 1.7190 0.0710 N.ar 1 UNL1 -0.2660 11 C 3.0260 3.1590 0.0960 C.3 1 UNL1 0.0309 12 N 1.5860 1.1990 0.1120 N.ar 1 UNL1 -0.1656 13 N -0.7740 -0.5520 0.1860 N.am 1 UNL1 -0.3071 14 C -1.9110 -1.4650 0.2140 C.3 1 UNL1 0.0263 15 C -2.6690 -1.4680 -1.1070 C.3 1 UNL1 -0.0188 16 C -3.6200 -0.2740 -1.2270 C.3 1 UNL1 0.0121 17 C -2.8190 -1.2050 1.4100 C.3 1 UNL1 -0.0188 18 C -3.7620 -0.0240 1.1680 C.3 1 UNL1 0.0121 19 N -4.4980 -0.2500 -0.0670 N.3 1 UNL1 -0.2993 20 C -5.7240 0.5070 -0.2190 C.3 1 UNL1 -0.0122 21 C -2.9870 1.2850 1.1400 C.3 1 UNL1 -0.0372 22 C -3.0400 1.9750 -0.2140 C.3 1 UNL1 -0.0502 23 C -2.8380 1.0210 -1.3800 C.3 1 UNL1 -0.0372 24 H -0.9200 0.4070 0.2200 H 1 UNL1 0.1493 25 H 3.2500 -2.6190 -0.0730 H 1 UNL1 0.0625 26 H 5.6930 -2.5530 -0.1980 H 1 UNL1 0.0618 27 H 6.8820 -0.4020 -0.2000 H 1 UNL1 0.0618 28 H 5.6520 1.7030 -0.0790 H 1 UNL1 0.0639 29 H 3.0390 3.5450 -0.9230 H 1 UNL1 0.0473 30 H 2.2450 3.6640 0.6650 H 1 UNL1 0.0473 31 H 3.9920 3.3410 0.5660 H 1 UNL1 0.0473 32 H -1.4900 -2.4880 0.3460 H 1 UNL1 0.0499 33 H -1.9570 -1.4360 -1.9370 H 1 UNL1 0.0298 34 H -3.2510 -2.3910 -1.1900 H 1 UNL1 0.0298 35 H -3.4170 -2.0990 1.6130 H 1 UNL1 0.0298 36 H -2.2080 -0.9940 2.2920 H 1 UNL1 0.0298 37 H -4.2330 -0.4200 -2.1280 H 1 UNL1 0.0463 38 H -1.7760 0.8100 -1.5170 H 1 UNL1 0.0280 39 H -3.1770 1.5230 -2.3030 H 1 UNL1 0.0280 40 H -4.4780 0.0130 2.0020 H 1 UNL1 0.0463 41 H -3.4270 1.9620 1.8930 H 1 UNL1 0.0280 42 H -1.9510 1.1200 1.4410 H 1 UNL1 0.0280 43 H -6.3110 0.0870 -1.0360 H 1 UNL1 0.0391 44 H -6.2990 0.4550 0.7060 H 1 UNL1 0.0391 45 H -5.4840 1.5470 -0.4400 H 1 UNL1 0.0391 46 H -3.9830 2.5170 -0.3260 H 1 UNL1 0.0266 47 H -2.2410 2.7360 -0.2460 H 1 UNL1 0.0266 @BOND 1 1 2 2 2 2 3 1 3 2 13 am 4 3 4 ar 5 3 12 ar 6 4 5 ar 7 4 9 ar 8 5 6 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 1 14 10 12 ar 15 13 14 1 16 14 15 1 17 14 17 1 18 15 16 1 19 16 19 1 20 16 23 1 21 17 18 1 22 18 19 1 23 18 21 1 24 19 20 1 25 21 22 1 26 22 23 1 27 13 24 1 28 5 25 1 29 6 26 1 30 7 27 1 31 8 28 1 32 11 29 1 33 11 30 1 34 11 31 1 35 14 32 1 36 15 33 1 37 15 34 1 38 17 35 1 39 17 36 1 40 16 37 1 41 23 38 1 42 23 39 1 43 18 40 1 44 21 41 1 45 21 42 1 46 20 43 1 47 20 44 1 48 20 45 1 49 22 46 1 50 22 47 1