0 0 2 This is a remark line molecule.res TSB 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 O9 oh M 3 2 1 1.540 111.208 180.000 -0.72608 5 H17 ho E 4 3 2 0.951 73.627 -8.130 0.45123 6 C13 c3 M 4 3 2 1.399 172.757 86.100 0.39734 7 H16 h1 E 6 4 3 1.089 109.778 -25.583 -0.06199 8 C14 c3 3 6 4 3 1.523 107.138 91.171 -0.17283 9 H18 hc E 8 6 4 1.085 111.108 -177.527 0.04024 10 H19 hc E 8 6 4 1.084 111.577 61.209 0.04024 11 H20 hc E 8 6 4 1.085 109.342 -57.630 0.04024 12 C12 c3 M 6 4 3 1.537 112.918 -144.477 0.11023 13 N6 n3 B 12 6 4 1.458 112.967 -49.460 -1.07286 14 H13 hn E 13 12 6 0.999 110.814 -34.748 0.42360 15 H14 hn E 13 12 6 1.003 108.143 -154.337 0.42360 16 H15 h1 E 12 6 4 1.085 107.345 -173.800 0.03507 17 C11 c M 12 6 4 1.529 109.980 68.340 0.87457 18 O8 o E 17 12 6 1.195 121.863 -21.216 -0.65415 19 O3 os M 17 12 6 1.323 118.849 160.829 -0.52718 20 P1 p5 M 19 17 12 1.665 131.341 -15.613 1.34861 21 O6 o E 20 19 17 1.463 109.928 45.680 -0.78533 22 O7 o E 20 19 17 1.470 104.376 -178.667 -0.78533 23 O2 os M 20 19 17 1.626 99.049 -66.343 -0.50094 24 C10 c3 M 23 20 19 1.407 120.061 -75.017 -0.14394 25 H11 h1 E 24 23 20 1.082 110.959 17.413 0.11342 26 H12 h1 E 24 23 20 1.083 107.596 135.928 0.11342 27 C7 c3 M 24 23 20 1.514 112.332 -104.297 0.31929 28 C8 c3 3 27 24 23 1.527 116.880 48.090 0.23239 29 C9 c3 B 28 27 24 1.520 100.904 -159.891 0.21492 30 O5 oh S 29 28 27 1.399 109.924 -77.522 -0.63680 31 H9 ho E 30 29 28 0.947 108.891 -174.210 0.40479 32 H6 h1 E 29 28 27 1.084 112.916 157.869 0.05905 33 O4 oh S 28 27 24 1.378 114.896 76.060 -0.68778 34 H10 ho E 33 28 27 0.960 105.871 -83.207 0.47153 35 H7 h1 E 28 27 24 1.085 108.055 -48.179 0.00918 36 H8 h1 E 27 24 23 1.086 108.302 171.824 0.04375 37 O1 os M 27 24 23 1.425 109.823 -69.252 -0.47130 38 C6 c3 M 37 27 24 1.388 110.983 149.793 0.10084 39 H5 h2 E 38 37 27 1.081 110.550 121.163 0.12326 40 N1 na M 38 37 27 1.457 108.833 -122.303 -0.08469 41 C2 cc B 40 38 37 1.376 128.956 22.636 0.23988 42 N2 nd E 41 40 38 1.284 113.616 -177.905 -0.61135 43 H4 h5 E 41 40 38 1.070 120.821 2.258 0.18048 44 C1 ca M 40 38 37 1.360 125.079 -154.986 0.43223 45 C3 ca M 44 40 38 1.377 105.434 178.114 -0.02342 46 C5 ca M 45 44 40 1.395 116.087 -179.529 0.78106 47 N5 nh B 46 45 44 1.352 122.169 -178.258 -0.94676 48 H1 hn E 47 46 45 0.995 118.206 -14.427 0.40971 49 H2 hn E 47 46 45 0.994 117.373 -165.788 0.40971 50 N4 nb M 46 45 44 1.328 119.002 0.570 -0.83375 51 C4 ca M 50 46 45 1.328 118.249 -0.774 0.64671 52 H3 h5 E 51 50 46 1.076 115.118 -179.682 0.03503 53 N3 nb M 51 50 46 1.313 128.732 0.345 -0.79912 LOOP C6 C9 C3 N2 N3 C1 IMPROPER C12 O8 C11 O3 C6 C1 N1 C2 H4 N1 C2 N2 C3 N1 C1 N3 C1 C5 C3 N2 C3 N4 C5 N5 C5 H1 N5 H2 H3 N4 C4 N3 DONE STOP