@MOLECULE LDA 47 46 0 0 0 SMALL GASTEIGER @ATOM 1 N -5.9130 -0.0900 -0.0030 N.4 1 UNL1 0.2128 2 O -5.9940 -0.8590 1.2390 O.co2 1 UNL1 -0.7759 3 C -7.0870 0.7860 -0.1140 C.3 1 UNL1 -0.0441 4 C -5.8780 -1.0100 -1.1470 C.3 1 UNL1 -0.0441 5 C -4.6920 0.7270 0.0060 C.3 1 UNL1 -0.0332 6 C -3.4660 -0.1880 -0.0030 C.3 1 UNL1 -0.0126 7 C -2.1940 0.6630 0.0060 C.3 1 UNL1 -0.0483 8 C -0.9680 -0.2520 -0.0040 C.3 1 UNL1 -0.0529 9 C 0.3040 0.5980 0.0060 C.3 1 UNL1 -0.0531 10 C 1.5300 -0.3170 -0.0040 C.3 1 UNL1 -0.0531 11 C 2.8010 0.5340 0.0050 C.3 1 UNL1 -0.0531 12 C 4.0270 -0.3810 -0.0040 C.3 1 UNL1 -0.0531 13 C 5.2990 0.4700 0.0050 C.3 1 UNL1 -0.0531 14 C 6.5250 -0.4460 -0.0050 C.3 1 UNL1 -0.0533 15 C 7.7970 0.4050 0.0050 C.3 1 UNL1 -0.0559 16 C 9.0230 -0.5100 -0.0050 C.3 1 UNL1 -0.0653 17 H -7.0260 1.3590 -1.0390 H 1 UNL1 0.0776 18 H -7.9930 0.1800 -0.1210 H 1 UNL1 0.0776 19 H -7.1130 1.4690 0.7350 H 1 UNL1 0.0776 20 H -5.0060 -1.6590 -1.0650 H 1 UNL1 0.0776 21 H -6.7830 -1.6160 -1.1540 H 1 UNL1 0.0776 22 H -5.8170 -0.4370 -2.0730 H 1 UNL1 0.0776 23 H -4.6760 1.3470 0.9030 H 1 UNL1 0.0813 24 H -4.6750 1.3660 -0.8770 H 1 UNL1 0.0813 25 H -3.4820 -0.8070 -0.9000 H 1 UNL1 0.0317 26 H -3.4820 -0.8270 0.8800 H 1 UNL1 0.0317 27 H -2.1780 1.2820 0.9030 H 1 UNL1 0.0267 28 H -2.1780 1.3020 -0.8770 H 1 UNL1 0.0267 29 H -0.9840 -0.8720 -0.9010 H 1 UNL1 0.0265 30 H -0.9840 -0.8910 0.8790 H 1 UNL1 0.0265 31 H 0.3200 1.2180 0.9030 H 1 UNL1 0.0265 32 H 0.3200 1.2370 -0.8770 H 1 UNL1 0.0265 33 H 1.5140 -0.9360 -0.9010 H 1 UNL1 0.0265 34 H 1.5130 -0.9550 0.8790 H 1 UNL1 0.0265 35 H 2.8170 1.1530 0.9020 H 1 UNL1 0.0265 36 H 2.8180 1.1730 -0.8780 H 1 UNL1 0.0265 37 H 4.0110 -1.0010 -0.9010 H 1 UNL1 0.0265 38 H 4.0110 -1.0200 0.8790 H 1 UNL1 0.0265 39 H 5.3150 1.0890 0.9020 H 1 UNL1 0.0265 40 H 5.3150 1.1080 -0.8780 H 1 UNL1 0.0265 41 H 6.5090 -1.0650 -0.9010 H 1 UNL1 0.0265 42 H 6.5090 -1.0840 0.8790 H 1 UNL1 0.0265 43 H 7.8130 1.0250 0.9020 H 1 UNL1 0.0263 44 H 7.8130 1.0440 -0.8780 H 1 UNL1 0.0263 45 H 9.9290 0.0960 0.0020 H 1 UNL1 0.0230 46 H 9.0060 -1.1490 0.8780 H 1 UNL1 0.0230 47 H 9.0070 -1.1290 -0.9020 H 1 UNL1 0.0230 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 3 17 1 6 3 18 1 7 3 19 1 8 4 20 1 9 4 21 1 10 4 22 1 11 5 6 1 12 5 23 1 13 5 24 1 14 6 7 1 15 6 25 1 16 6 26 1 17 7 8 1 18 7 27 1 19 7 28 1 20 8 9 1 21 8 29 1 22 8 30 1 23 9 10 1 24 9 31 1 25 9 32 1 26 10 11 1 27 10 33 1 28 10 34 1 29 11 12 1 30 11 35 1 31 11 36 1 32 12 13 1 33 12 37 1 34 12 38 1 35 13 14 1 36 13 39 1 37 13 40 1 38 14 15 1 39 14 41 1 40 14 42 1 41 15 16 1 42 15 43 1 43 15 44 1 44 16 45 1 45 16 46 1 46 16 47 1