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 O4 oh M 3 2 1 1.540 111.208 -180.000 -0.575780 5 H2 ho E 4 3 2 0.966 14.301 -94.086 0.438522 6 C10 c3 M 4 3 2 1.430 116.406 -156.096 -0.078852 7 C11 c3 3 6 4 3 1.541 113.302 -74.625 0.540274 8 O2 os E 7 6 4 1.440 111.324 -64.229 -0.456866 9 C17 c3 3 7 6 4 1.521 112.416 55.483 -0.464402 10 H19 hc E 9 7 6 1.094 110.598 59.122 0.136057 11 H20 hc E 9 7 6 1.093 110.114 178.810 0.136057 12 H21 hc E 9 7 6 1.094 110.518 -61.509 0.136057 13 H18 h1 E 7 6 4 1.098 107.230 176.567 -0.068760 14 H17 h1 E 6 4 3 1.098 110.644 47.037 0.066120 15 C9 c3 M 6 4 3 1.536 105.338 165.709 0.305093 16 N1 n4 3 15 6 4 1.513 107.215 -51.247 -0.538028 17 H5 hn E 16 15 6 1.023 112.149 -74.950 0.356418 18 H6 hn E 16 15 6 1.030 107.217 43.284 0.356418 19 H7 hn E 16 15 6 1.024 112.555 163.594 0.356418 20 H16 hx E 15 6 4 1.091 110.588 -167.949 0.073216 21 C8 c3 M 15 6 4 1.527 110.895 68.615 -0.317365 22 H14 hc E 21 15 6 1.093 110.040 -63.712 0.130483 23 H15 hc E 21 15 6 1.094 111.231 175.627 0.130483 24 C7 c3 M 21 15 6 1.531 109.354 55.080 0.368154 25 H13 h2 E 24 21 15 1.095 110.290 -172.285 0.089490 26 O1 os M 24 21 15 1.407 107.248 67.234 -0.395485 27 C1 c3 M 26 24 21 1.441 116.348 155.960 0.192704 28 H8 h1 E 27 26 24 1.098 107.820 -26.479 0.081765 29 C3 c3 M 27 26 24 1.532 113.328 92.755 -0.185741 30 H9 hc E 29 27 26 1.095 108.559 -160.865 0.107158 31 H10 hc E 29 27 26 1.093 108.640 -44.311 0.107158 32 C2 c3 M 29 27 26 1.539 113.680 79.466 0.158525 33 O3 oh S 32 29 27 1.426 107.084 -63.840 -0.578488 34 H1 ho E 33 32 29 0.968 108.564 170.529 0.398885 35 C13 c B 32 29 27 1.551 107.214 176.474 0.520673 36 O7 o E 35 32 29 1.221 119.867 -75.962 -0.451988 37 C18 c3 3 35 32 29 1.509 117.826 102.113 -0.322248 38 H22 hc E 37 35 32 1.090 109.490 -171.393 0.095647 39 H23 hc E 37 35 32 1.094 110.815 -49.182 0.095647 40 H24 hc E 37 35 32 1.096 110.120 68.322 0.095647 41 C4 c3 M 32 29 27 1.537 109.541 57.486 -0.151192 42 H11 hc E 41 32 29 1.096 108.184 77.379 0.099625 43 H12 hc E 41 32 29 1.096 109.959 -167.841 0.099625 44 C6 ca M 41 32 29 1.508 114.168 -44.533 0.018761 45 C14 ca S 44 41 32 1.427 117.819 -162.925 0.314511 46 O6 oh S 45 44 41 1.340 117.490 1.329 -0.518023 47 H4 ho E 46 45 44 1.000 105.633 179.484 0.436950 48 C5 ca M 44 41 32 1.384 122.730 18.565 -0.119700 49 C12 ca M 48 44 41 1.427 120.515 178.274 0.321694 50 O5 oh S 49 48 44 1.339 117.578 -178.953 -0.518481 51 H3 ho E 50 49 48 1.003 105.111 179.678 0.401869 52 C15 ca M 49 48 44 1.406 120.460 0.160 -0.255805 53 C19 c S 52 49 48 1.462 119.555 179.834 0.513104 54 O8 o E 53 52 49 1.253 119.878 0.038 -0.449403 55 C16 ca M 52 49 48 1.424 119.000 0.173 -0.288450 56 C20 c M 55 52 49 1.455 120.363 179.780 0.551525 57 O9 o E 56 55 52 1.253 121.247 -179.860 -0.498458 58 C22 ca M 56 55 52 1.484 118.677 0.511 -0.102509 59 C21 ca M 58 56 55 1.420 121.222 -0.966 -0.141283 60 C23 ca M 59 58 56 1.418 117.733 178.880 0.320530 61 O10 os S 60 59 58 1.368 123.165 -176.626 -0.323655 62 C27 c3 3 61 60 59 1.436 115.746 -85.515 -0.030871 63 H28 h1 E 62 61 60 1.096 110.607 -58.188 0.069119 64 H29 h1 E 62 61 60 1.093 111.020 64.464 0.069119 65 H30 h1 E 62 61 60 1.092 106.021 -176.765 0.069119 66 C25 ca M 60 59 58 1.400 120.147 0.083 -0.164271 67 H26 ha E 66 60 59 1.085 117.730 -179.388 0.149882 68 C26 ca M 66 60 59 1.392 121.115 0.283 -0.106109 69 H27 ha E 68 66 60 1.085 120.046 179.882 0.142378 70 C24 ca M 68 66 60 1.393 119.669 -0.216 -0.082880 71 H25 ha E 70 68 66 1.083 121.274 -179.678 0.134212 LOOP C7 O2 C5 C1 C16 C14 C21 C19 C24 C22 IMPROPER C2 C18 C13 O7 C4 C14 C6 C5 C6 C16 C14 O6 C1 C6 C5 C12 C5 C15 C12 O5 C19 C12 C15 C16 C15 C21 C19 O8 C20 C14 C16 C15 C16 C22 C20 O9 C20 C21 C22 C24 C19 C22 C21 C23 C21 C25 C23 O10 C23 C26 C25 H26 C25 C24 C26 H27 C22 C26 C24 H25 DONE STOP