@MOLECULE nitralin 42 42 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.8696 -0.2607 -0.0471 S.O2 1 UNL1111111111 2.2747 2 O 4.2419 -1.5975 -0.4483 O.2 1 UNL1111111111 -0.9062 3 O 4.3683 0.9095 -0.7331 O.2 1 UNL1111111111 -0.9137 4 O -0.0595 -3.4460 0.5867 O.2 1 UNL1111111111 -0.4218 5 O 0.1107 3.4073 -0.6883 O.2 1 UNL1111111111 -0.3931 6 O -1.9660 -2.4752 0.5096 O.2 1 UNL1111111111 -0.3890 7 O -1.3628 2.3021 -1.8002 O.2 1 UNL1111111111 -0.4087 8 N -2.1096 0.1423 -0.0288 N.pl3 1 UNL1111111111 -0.4139 9 N -0.7552 -2.4557 0.3929 N.pl3 1 UNL1111111111 0.6405 10 N -0.4274 2.3640 -1.0181 N.pl3 1 UNL1111111111 0.6431 11 C -0.7514 0.0159 -0.1862 C.ar 1 UNL1111111111 0.3597 12 C -3.0076 -0.5813 -0.9611 C.3 1 UNL1111111111 -0.0534 13 C -2.6994 1.3489 0.5835 C.3 1 UNL1111111111 -0.0981 14 C -4.2536 -1.1351 -0.2469 C.3 1 UNL1111111111 -0.2591 15 C -1.9697 1.7275 1.8836 C.3 1 UNL1111111111 -0.2846 16 C -0.0757 -1.2263 0.0398 C.ar 1 UNL1111111111 -0.2450 17 C 0.1038 1.1251 -0.4843 C.ar 1 UNL1111111111 -0.2632 18 C 2.1029 -0.1633 -0.1197 C.ar 1 UNL1111111111 -0.5114 19 C 1.3239 -1.2993 0.0398 C.ar 1 UNL1111111111 0.0850 20 C 1.4924 1.0514 -0.4076 C.ar 1 UNL1111111111 0.0834 21 C -4.8678 -2.2595 -1.0771 C.3 1 UNL1111111111 -0.4350 22 C -2.6564 2.9301 2.5247 C.3 1 UNL1111111111 -0.4319 23 C 4.2472 -0.0852 1.6819 C.3 1 UNL1111111111 -0.7596 24 H -2.4508 -1.4064 -1.4585 H 1 UNL1111111111 0.1553 25 H -3.3084 0.1270 -1.7724 H 1 UNL1111111111 0.1468 26 H -3.7629 1.1034 0.8316 H 1 UNL1111111111 0.1651 27 H -2.7549 2.2097 -0.1188 H 1 UNL1111111111 0.1596 28 H -3.9840 -1.5136 0.7615 H 1 UNL1111111111 0.1676 29 H -4.9971 -0.3338 -0.0816 H 1 UNL1111111111 0.1332 30 H -1.9703 0.8652 2.5799 H 1 UNL1111111111 0.1535 31 H -0.9052 1.9603 1.6966 H 1 UNL1111111111 0.1424 32 H 1.8047 -2.2897 0.1852 H 1 UNL1111111111 0.2106 33 H 2.0960 1.9562 -0.6198 H 1 UNL1111111111 0.2065 34 H -5.1143 -1.9322 -2.0928 H 1 UNL1111111111 0.1430 35 H -4.1847 -3.1165 -1.1540 H 1 UNL1111111111 0.1564 36 H -5.7919 -2.6293 -0.6168 H 1 UNL1111111111 0.1479 37 H -2.6350 3.8076 1.8656 H 1 UNL1111111111 0.1535 38 H -3.7045 2.7203 2.7682 H 1 UNL1111111111 0.1485 39 H -2.1567 3.2174 3.4582 H 1 UNL1111111111 0.1500 40 H 3.8397 -0.9032 2.2877 H 1 UNL1111111111 0.1857 41 H 3.8827 0.8601 2.1000 H 1 UNL1111111111 0.1846 42 H 5.3346 -0.0944 1.8471 H 1 UNL1111111111 0.1910 @BOND 1 1 2 2 2 1 3 2 3 1 18 1 4 1 23 1 5 4 9 2 6 5 10 2 7 6 9 2 8 7 10 2 9 8 11 1 10 8 12 1 11 8 13 1 12 9 16 1 13 10 17 1 14 11 16 ar 15 11 17 ar 16 12 14 1 17 12 24 1 18 12 25 1 19 13 15 1 20 13 26 1 21 13 27 1 22 14 21 1 23 14 28 1 24 14 29 1 25 15 22 1 26 15 30 1 27 15 31 1 28 16 19 ar 29 17 20 ar 30 18 19 ar 31 18 20 ar 32 19 32 1 33 20 33 1 34 21 34 1 35 21 35 1 36 21 36 1 37 22 37 1 38 22 38 1 39 22 39 1 40 23 40 1 41 23 41 1 42 23 42 1