0 0 2 This is a remark line molecule.res ABI INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N1 n2 M 3 2 1 1.540 111.208 180.000 -0.829900 5 H1 hn E 4 3 2 1.010 106.568 -45.293 0.382000 6 C7 ce M 4 3 2 1.296 56.090 70.049 0.653800 7 N2 nh B 6 4 3 1.305 121.620 -90.536 -0.960800 8 H21 hn E 7 6 4 1.010 120.007 -0.029 0.395300 9 H22 hn E 7 6 4 1.010 120.003 179.964 0.405200 10 C1 ca M 6 4 3 1.387 119.376 89.284 -0.127400 11 C6 ca S 10 6 4 1.407 120.151 -13.534 -0.091000 12 H6 ha E 11 10 6 1.080 120.935 0.988 0.151800 13 C2 ca M 10 6 4 1.428 122.525 167.799 -0.134900 14 H2 ha E 13 10 6 1.080 118.776 -1.105 0.145500 15 C3 ca M 13 10 6 1.415 122.458 178.925 -0.075300 16 H3 ha E 15 13 10 1.080 121.704 179.985 0.151100 17 C4 ca M 15 13 10 1.361 116.559 -0.030 0.074500 18 C5 ca M 17 15 13 1.354 121.743 -0.117 -0.085300 19 N4 na M 18 17 15 1.280 107.274 179.225 -0.249100 20 H4 hn E 19 18 17 1.010 125.913 -179.561 0.307700 21 C8 cc M 19 18 17 1.300 108.178 0.413 -0.032400 22 H8 h5 E 21 19 18 1.080 124.790 179.670 0.198300 23 N3 nd M 21 19 18 1.327 110.388 -0.319 -0.279100 LOOP C5 C6 N3 C4 IMPROPER C1 N1 C7 N2 C6 C2 C1 C7 C5 C1 C6 H6 C3 C1 C2 H2 C2 C4 C3 H3 C3 C5 C4 N3 C6 C4 C5 N4 C5 C8 N4 H4 H8 N4 C8 N3 DONE STOP