0 0 2 This is a remark line molecule.res INH XYZ 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 N12 n3 M 3 2 1 1.540 111.208 180.000 -1.027 5 H33 hn E 4 3 2 1.010 74.558 84.933 0.404 6 H34 hn E 4 3 2 1.009 130.903 -32.149 0.404 7 C11 c M 4 3 2 1.332 66.043 -141.134 0.912 8 O13 o E 7 4 3 1.229 121.419 123.223 -0.627 9 C10 cd M 7 4 3 1.483 117.624 -51.235 -0.088 10 C31 c1 S 9 7 4 1.451 114.153 70.674 0.352 11 N32 n1 E 10 9 7 1.500 177.044 175.093 -0.483 12 C9 cd M 9 7 4 1.362 120.077 -120.222 -0.198 13 H3 ha E 12 9 7 1.082 114.428 13.108 0.208 14 C ca M 12 9 7 1.467 121.288 163.115 -0.013 15 C ca S 14 12 9 1.406 120.251 59.441 -0.131 16 H2 ha E 15 14 12 1.079 119.514 10.421 0.177 17 C ca M 14 12 9 1.406 118.957 -101.035 -0.131 18 H1 ha E 17 14 12 1.079 119.263 -12.601 0.177 19 C ca M 17 14 12 1.407 121.925 170.404 0.199 20 O7 os S 19 17 14 1.371 116.115 176.705 -0.331 21 C25 c3 3 20 19 17 1.416 127.190 176.967 -0.071 22 H27 h1 E 21 20 19 1.090 109.856 -60.394 0.083 23 H28 h1 E 21 20 19 1.087 109.460 -179.812 0.083 24 H29 h1 E 21 20 19 1.089 109.980 60.826 0.083 25 C ca M 19 17 14 1.422 118.908 -5.318 0.150 26 O8 oh S 25 19 17 1.355 122.711 -178.051 -0.596 27 H30 ho E 26 25 19 0.959 111.192 174.696 0.469 28 C ca M 25 19 17 1.414 119.506 -0.619 -0.102 29 C14 c3 M 28 25 19 1.520 121.157 -174.567 -0.067 30 H4 h1 E 29 28 25 1.090 108.893 -50.758 0.124 31 H5 h1 E 29 28 25 1.090 109.216 -169.816 0.124 32 S15 ss M 29 28 25 1.812 109.837 70.178 -0.115 33 C16 ca M 32 29 28 1.770 103.734 -177.287 0.132 34 S20 ss E 33 32 29 1.783 120.976 57.588 -0.030 35 N17 nb M 33 32 29 1.381 121.333 -124.876 -0.286 36 C18 ca M 35 33 32 1.368 108.587 -178.260 0.287 37 C19 ca M 36 35 33 1.387 114.267 0.020 0.010 38 C24 ca M 37 36 35 1.403 120.693 -177.622 -0.236 39 H9 ha E 38 37 36 1.080 120.775 179.938 0.197 40 C23 ca M 38 37 36 1.411 118.418 0.717 -0.152 41 H8 ha E 40 38 37 1.082 119.735 178.928 0.151 42 C22 ca M 40 38 37 1.412 120.582 -0.362 -0.152 43 H7 ha E 42 40 38 1.080 119.577 179.015 0.151 44 C21 ca M 42 40 38 1.410 120.467 -0.069 -0.236 45 H6 ha E 44 42 40 1.080 120.993 178.539 0.197 LOOP C C C19 S20 C21 C18 IMPROPER C10 N12 C11 O13 C31 C11 C10 C9 C C10 C9 H3 C C C C9 C C C H2 C C C H1 C C C O7 C C C O8 C14 C C C N17 S15 C16 S20 C19 C21 C18 N17 C18 C24 C19 S20 C19 C23 C24 H9 C24 C22 C23 H8 C23 C21 C22 H7 C18 C22 C21 H6 DONE STOP