0 0 2 This is a remark line molecule.res MOL 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 1.523 111.21 .0 .00000 4 C1 cy M 3 2 1 1.540 111.208 -180.000 0.381461 5 H2 h2 E 4 3 2 1.087 88.419 79.610 0.019615 6 S1 ss M 4 3 2 1.852 88.050 -30.236 -0.429232 7 C2 c3 M 6 4 3 1.898 94.103 -27.896 0.461903 8 C6 c3 3 7 6 4 1.533 108.467 133.379 -0.254389 9 H5 hc E 8 7 6 1.091 111.222 -56.696 0.048998 10 H6 hc E 8 7 6 1.094 110.615 64.233 0.048998 11 H7 hc E 8 7 6 1.094 109.537 -176.441 0.048998 12 C7 c3 3 7 6 4 1.538 109.115 -106.749 -0.254389 13 H8 hc E 12 7 6 1.097 109.553 -176.191 0.048998 14 H9 hc E 12 7 6 1.094 111.016 -57.026 0.048998 15 H10 hc E 12 7 6 1.093 111.902 64.030 0.048998 16 C3 c3 M 7 6 4 1.579 105.240 11.714 0.053242 17 C8 c B 16 7 6 1.563 113.711 93.790 0.701302 18 O2 o E 17 16 7 1.259 116.211 -84.828 -0.711524 19 O3 o E 17 16 7 1.255 114.995 93.774 -0.711524 20 H3 h1 E 16 7 6 1.093 108.640 -144.944 0.038298 21 N1 n M 16 7 6 1.458 105.724 -29.033 -0.456390 22 C5 c M 21 16 7 1.382 130.361 -82.489 0.584126 23 O1 o E 22 21 16 1.215 132.451 -36.408 -0.537432 24 C4 cy M 22 21 16 1.560 91.544 141.916 -0.017421 25 H4 h1 E 24 22 21 1.092 113.233 103.477 0.054819 26 N2 n M 24 22 21 1.431 117.875 -129.098 -0.458240 27 H1 hn E 26 24 22 1.012 117.465 62.073 0.230438 28 C9 c M 26 24 22 1.365 122.872 -121.781 0.619794 29 O4 o E 28 26 24 1.231 122.839 1.830 -0.525805 30 C10 c3 M 28 26 24 1.529 115.165 -177.283 -0.232063 31 H11 hc E 30 28 26 1.095 106.239 -135.012 0.057269 32 H12 hc E 30 28 26 1.093 110.972 -18.375 0.057269 33 C11 ca M 30 28 26 1.520 111.662 104.932 0.182480 34 C12 ca M 33 30 28 1.403 120.507 69.855 -0.175763 35 H13 ha E 34 33 30 1.085 119.262 0.105 0.106335 36 C14 ca M 34 33 30 1.395 120.536 -179.534 -0.068658 37 H15 ha E 36 34 33 1.086 119.657 -179.852 0.082946 38 C16 ca M 36 34 33 1.397 120.238 0.031 -0.121306 39 H17 ha E 38 36 34 1.086 120.226 -179.791 0.083992 40 C15 ca M 38 36 34 1.396 119.587 0.052 -0.068658 41 H16 ha E 40 38 36 1.086 120.156 -179.925 0.082946 42 C13 ca M 40 38 36 1.397 120.107 0.003 -0.175763 43 H14 ha E 42 40 38 1.087 119.694 -179.878 0.106335 LOOP N1 C1 C4 C1 C13 C11 IMPROPER C3 O2 C8 O3 C5 C3 N1 C1 C4 N1 C5 O1 C9 C4 N2 H1 C10 N2 C9 O4 C10 C12 C11 C13 C11 C14 C12 H13 C12 C16 C14 H15 C14 C15 C16 H17 C16 C13 C15 H16 C11 C15 C13 H14 DONE STOP