0 0 2 This is a remark line molecule.res LIG 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 Cl3 cl M 3 2 1 1.540 111.208 180.000 -0.063995 5 C19 ca M 4 3 2 1.780 106.520 -0.571 0.098788 6 C18 ca B 5 4 3 1.397 120.285 -90.232 -0.028596 7 C16 ca S 6 5 4 1.396 120.601 -179.754 -0.197312 8 C20 c B 7 6 5 1.510 120.044 179.674 1.018645 9 O4 o E 8 7 6 1.216 124.746 -100.393 -0.653329 10 O5 oh S 8 7 6 1.356 111.945 80.842 -0.843372 11 H4 ho E 10 8 7 0.957 114.345 -177.968 0.553450 12 Cl4 cl E 6 5 4 1.787 120.567 -0.443 -0.042578 13 C17 ca M 5 4 3 1.402 120.289 89.847 0.086746 14 Cl2 cl E 13 5 4 1.780 120.028 -0.208 -0.057096 15 C15 ca M 13 5 4 1.399 119.689 179.798 -0.135517 16 Cl1 cl E 15 13 5 1.789 119.991 179.771 -0.070927 17 C14 ca M 15 13 5 1.402 121.200 -0.295 0.534029 18 C6 cc M 17 15 13 1.507 120.994 179.264 0.116054 19 C3 cd M 18 17 15 1.358 121.315 91.246 -0.533182 20 C2 cd M 19 18 17 1.468 123.537 0.214 0.378039 21 H2 ha E 20 19 18 1.070 117.865 1.519 0.014288 22 C1 cc M 20 19 18 1.343 121.726 -178.886 -0.778030 23 I3 i E 22 20 19 2.113 120.895 -179.977 0.081431 24 C13 c M 22 20 19 1.498 121.911 -0.324 1.524312 25 O2 o E 24 22 20 1.231 121.520 179.915 -0.755488 26 C5 cc M 24 22 20 1.488 116.141 -0.035 -1.117577 27 I1 i E 26 24 22 2.104 116.991 -179.927 0.133943 28 C4 cd M 26 24 22 1.349 120.639 0.177 1.182229 29 O1 os M 28 26 24 1.378 119.280 179.749 -0.741890 30 C7 ca M 29 28 26 1.372 123.558 -179.237 1.221452 31 C8 ca M 30 29 28 1.407 119.922 -0.299 -0.747016 32 C9 ca M 31 30 29 1.403 118.098 -179.811 0.446177 33 H1 ha E 32 31 30 1.070 119.833 179.404 0.064801 34 C10 ca M 32 31 30 1.390 120.812 -0.186 -0.855526 35 I4 i E 34 32 31 2.130 118.719 179.976 0.073879 36 C11 ca M 34 32 31 1.411 120.287 0.092 1.301448 37 O3 oh S 36 34 32 1.366 123.353 179.976 -0.853495 38 H3 ho E 37 36 34 0.953 115.852 0.814 0.497965 39 C12 ca M 36 34 32 1.406 119.923 0.093 -1.007349 40 I2 i M 39 36 34 2.106 120.208 179.874 0.154599 LOOP C14 C16 C8 C6 C4 C3 C12 C7 IMPROPER C17 C18 C19 Cl3 C19 C16 C18 Cl4 C20 C14 C16 C18 C16 O4 C20 O5 C15 C19 C17 Cl2 C17 C14 C15 Cl1 C15 C16 C14 C6 C14 C8 C6 C3 C6 C2 C3 C4 C1 C3 C2 H2 C13 C2 C1 I3 C1 C5 C13 O2 C13 C4 C5 I1 C5 C3 C4 O1 C8 C12 C7 O1 C7 C9 C8 C6 C8 C10 C9 H1 C9 C11 C10 I4 C10 C12 C11 O3 C7 C11 C12 I2 DONE STOP