@MOLECULE ***** 47 50 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.9600 2.0350 -0.5470 C.3 1 UNL1 0.0791 2 C 2.4250 -0.5860 -1.0450 C.ar 1 UNL1 0.1396 3 C 3.7730 -0.1130 -0.6720 C.ar 1 UNL1 0.0264 4 C 4.7170 0.1660 -1.6560 C.ar 1 UNL1 -0.0504 5 C 5.9780 0.6150 -1.3030 C.ar 1 UNL1 -0.0591 6 C 6.3220 0.7920 0.0200 C.ar 1 UNL1 -0.0378 7 C 5.3990 0.5220 1.0260 C.ar 1 UNL1 0.0471 8 C 4.1150 0.0660 0.6830 C.ar 1 UNL1 0.0103 9 C 3.3980 -0.1170 1.9430 C.ar 1 UNL1 -0.0360 10 C 4.2480 0.2160 2.9300 C.ar 1 UNL1 0.0028 11 C -3.2280 -1.3660 0.3130 C.ar 1 UNL1 -0.0052 12 C -4.0810 0.8810 0.3420 C.ar 1 UNL1 0.2035 13 C -4.2690 -0.4850 0.5360 C.ar 1 UNL1 0.1658 14 C -5.6020 -2.3640 1.1250 C.3 1 UNL1 0.0790 15 C -2.8430 1.3630 -0.0780 C.ar 1 UNL1 0.1658 16 C -1.4050 3.1120 -0.8030 C.3 1 UNL1 0.0790 17 C -1.7990 0.4860 -0.3030 C.ar 1 UNL1 -0.0052 18 C -1.9850 -0.8850 -0.1080 C.ar 1 UNL1 0.0310 19 C -0.8720 -1.8240 -0.3460 C.2 1 UNL1 0.2129 20 C 0.3970 -1.3330 -0.9100 C.ar 1 UNL1 0.1291 21 C 0.6790 -1.1720 -2.2380 C.ar 1 UNL1 0.0327 22 N 1.9460 -0.7020 -2.3210 N.ar 1 UNL1 -0.3437 23 N 5.4480 0.6010 2.4000 N.ar 1 UNL1 -0.3606 24 N 1.4900 -0.9690 -0.2080 N.ar 1 UNL1 -0.2245 25 O -5.1060 1.7460 0.5620 O.3 1 UNL1 -0.4885 26 O -2.6630 2.6980 -0.2680 O.3 1 UNL1 -0.4913 27 O -1.0020 -3.0030 -0.0770 O.2 1 UNL1 -0.2850 28 O -5.4790 -0.9520 0.9460 O.3 1 UNL1 -0.4913 29 H -5.3720 2.4770 -1.3520 H 1 UNL1 0.0660 30 H -6.4240 1.1140 -0.8980 H 1 UNL1 0.0660 31 H -6.7340 2.7360 -0.2350 H 1 UNL1 0.0660 32 H 4.4650 0.0320 -2.6970 H 1 UNL1 0.0625 33 H 6.7030 0.8280 -2.0750 H 1 UNL1 0.0618 34 H 7.3110 1.1430 0.2780 H 1 UNL1 0.0638 35 H 2.3790 -0.4560 2.0600 H 1 UNL1 0.0639 36 H 4.0160 0.1870 3.9850 H 1 UNL1 0.0807 37 H -3.3740 -2.4250 0.4680 H 1 UNL1 0.0662 38 H -4.8890 -2.6990 1.8780 H 1 UNL1 0.0660 39 H -6.6150 -2.6020 1.4520 H 1 UNL1 0.0660 40 H -5.3980 -2.8690 0.1810 H 1 UNL1 0.0660 41 H -0.6000 2.7510 -0.1630 H 1 UNL1 0.0660 42 H -1.2830 2.7010 -1.8060 H 1 UNL1 0.0660 43 H -1.3710 4.2010 -0.8500 H 1 UNL1 0.0660 44 H -0.8400 0.8600 -0.6280 H 1 UNL1 0.0662 45 H 0.0160 -1.3810 -3.0650 H 1 UNL1 0.0830 46 H 2.4250 -0.4870 -3.1360 H 1 UNL1 0.1668 47 H 6.2180 0.8880 2.9150 H 1 UNL1 0.1653 @BOND 1 5 6 ar 2 5 4 ar 3 6 7 ar 4 4 3 ar 5 7 23 ar 6 7 8 ar 7 23 10 ar 8 3 8 ar 9 3 2 1 10 8 9 ar 11 10 9 ar 12 22 2 ar 13 22 21 ar 14 2 24 ar 15 21 20 ar 16 24 20 ar 17 14 28 1 18 20 19 1 19 28 13 1 20 11 13 ar 21 11 18 ar 22 19 18 1 23 19 27 2 24 13 12 ar 25 18 17 ar 26 12 25 1 27 12 15 ar 28 17 15 ar 29 1 25 1 30 15 26 1 31 26 16 1 32 1 29 1 33 1 30 1 34 1 31 1 35 4 32 1 36 5 33 1 37 6 34 1 38 9 35 1 39 10 36 1 40 11 37 1 41 14 38 1 42 14 39 1 43 14 40 1 44 16 41 1 45 16 42 1 46 16 43 1 47 17 44 1 48 21 45 1 49 22 46 1 50 23 47 1