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 -0.595509 5 H2 ho E 4 3 2 0.966 164.856 -103.761 0.436762 6 C10 c3 M 4 3 2 1.431 67.696 -23.272 -0.042075 7 C11 c3 3 6 4 3 1.542 113.320 108.315 0.621305 8 O2 os E 7 6 4 1.441 111.249 -64.100 -0.540236 9 C17 c3 3 7 6 4 1.521 112.498 55.581 -0.299511 10 H20 hc E 9 7 6 1.095 110.549 59.298 0.087155 11 H21 hc E 9 7 6 1.093 110.018 178.940 0.087155 12 H22 hc E 9 7 6 1.094 110.556 -61.395 0.087155 13 H19 h1 E 7 6 4 1.097 107.227 176.811 -0.106260 14 H18 h1 E 6 4 3 1.098 110.604 -130.042 0.036170 15 C9 c3 M 6 4 3 1.536 105.304 -11.339 0.379961 16 N1 n4 3 15 6 4 1.512 107.216 -51.349 -0.485418 17 H6 hn E 16 15 6 1.024 112.085 -75.101 0.337259 18 H7 hn E 16 15 6 1.030 107.248 43.138 0.337259 19 H8 hn E 16 15 6 1.023 112.667 163.474 0.337259 20 H17 hx E 15 6 4 1.090 110.589 -168.119 0.027459 21 C8 c3 M 15 6 4 1.527 110.885 68.517 -0.343968 22 H15 hc E 21 15 6 1.095 110.065 -63.732 0.123287 23 H16 hc E 21 15 6 1.093 111.349 175.527 0.123287 24 C7 c3 M 21 15 6 1.532 109.372 55.074 0.460858 25 H14 h2 E 24 21 15 1.095 110.318 -172.267 0.078324 26 O1 os M 24 21 15 1.407 107.182 67.218 -0.513051 27 C1 c3 M 26 24 21 1.441 116.414 154.807 0.527394 28 H9 h1 E 27 26 24 1.097 107.830 -26.359 -0.028979 29 C3 c3 M 27 26 24 1.533 113.268 92.790 -0.109194 30 H10 hc E 29 27 26 1.095 108.599 -160.841 0.047027 31 H11 hc E 29 27 26 1.092 108.607 -44.103 0.047027 32 C2 c3 M 29 27 26 1.540 113.543 79.488 0.245017 33 O3 oh S 32 29 27 1.427 107.142 -64.556 -0.610670 34 H1 ho E 33 32 29 0.968 108.726 164.615 0.383337 35 C13 c B 32 29 27 1.547 107.275 176.190 0.424396 36 O7 o E 35 32 29 1.217 120.938 -74.798 -0.404597 37 C18 c3 3 35 32 29 1.518 116.788 103.028 0.249790 38 O8 oh S 37 35 32 1.411 109.233 -174.299 -0.600137 39 H5 ho E 38 37 35 0.967 107.180 -179.450 0.402861 40 H23 h1 E 37 35 32 1.101 107.930 62.981 -0.029334 41 H24 h1 E 37 35 32 1.101 108.061 -50.997 -0.029334 42 C4 c3 M 32 29 27 1.536 109.689 57.325 -0.149238 43 H12 hc E 42 32 29 1.097 108.065 77.422 0.075069 44 H13 hc E 42 32 29 1.096 110.020 -167.929 0.075069 45 C6 ca M 42 32 29 1.508 114.188 -44.423 0.065593 46 C14 ca S 45 42 32 1.427 117.825 -163.020 0.258176 47 O6 oh S 46 45 42 1.340 117.422 1.144 -0.497717 48 H4 ho E 47 46 45 1.001 105.574 179.517 0.425298 49 C5 ca M 45 42 32 1.384 122.767 18.396 -0.239402 50 C12 ca M 49 45 42 1.427 120.582 178.431 0.350707 51 O5 oh S 50 49 45 1.338 117.656 -179.103 -0.538611 52 H3 ho E 51 50 49 1.002 105.202 179.749 0.408682 53 C15 ca M 50 49 45 1.407 120.402 0.162 -0.275079 54 C19 c S 53 50 49 1.462 119.557 179.706 0.535516 55 O9 o E 54 53 50 1.253 119.833 0.021 -0.465504 56 C16 ca M 53 50 49 1.424 118.998 0.108 -0.181486 57 C20 c M 56 53 50 1.455 120.359 179.881 0.469818 58 O10 o E 57 56 53 1.252 121.244 179.996 -0.490820 59 C22 ca M 57 56 53 1.484 118.631 0.327 -0.024978 60 C21 ca M 59 57 56 1.420 121.292 -0.933 -0.204681 61 C23 ca M 60 59 57 1.416 117.776 178.962 0.385635 62 O11 os S 61 60 59 1.368 123.175 -176.713 -0.386491 63 C27 c3 3 62 61 60 1.437 115.691 -85.489 0.136816 64 H28 h1 E 63 62 61 1.096 110.616 -58.414 0.023736 65 H29 h1 E 63 62 61 1.093 111.060 64.190 0.023736 66 H30 h1 E 63 62 61 1.090 106.118 -177.027 0.023736 67 C25 ca M 61 60 59 1.400 120.186 0.007 -0.183672 68 H26 ha E 67 61 60 1.085 117.771 -179.337 0.140855 69 C26 ca M 67 61 60 1.391 121.075 0.267 -0.042862 70 H27 ha E 69 67 61 1.085 120.051 179.877 0.111909 71 C24 ca M 69 67 61 1.392 119.724 -0.131 -0.102471 72 H25 ha E 71 69 67 1.083 121.345 -179.760 0.123430 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 O9 C20 C14 C16 C15 C16 C22 C20 O10 C20 C21 C22 C24 C19 C22 C21 C23 C21 C25 C23 O11 C23 C26 C25 H26 C25 C24 C26 H27 C22 C26 C24 H25 DONE STOP