0 0 2 This is a remark line molecule.res TEL 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 C14 ca M 3 2 1 1.540 111.208 -180.000 0.17373 5 C15 ca S 4 3 2 1.398 36.944 78.115 -0.33350 6 H12 ha E 5 4 3 1.071 121.267 -163.402 0.21717 7 H11 ha E 4 3 2 1.069 153.049 43.411 0.17137 8 C13 ca M 4 3 2 1.419 85.959 -116.475 -0.21142 9 H10 ha E 8 4 3 1.070 119.850 170.185 0.20251 10 C12 ca M 8 4 3 1.416 120.394 -9.808 -0.23998 11 H9 ha E 10 8 4 1.070 121.538 -179.868 0.24447 12 C11 ca M 10 8 4 1.407 117.004 0.153 0.65099 13 N3 nd E 12 10 8 1.348 128.962 -179.707 -0.57847 14 C10 ca M 12 10 8 1.388 122.065 -0.576 0.14494 15 N2 na M 14 12 10 1.355 108.054 -179.432 -0.07550 16 C16 c3 3 15 14 12 1.472 126.377 179.863 -0.33036 17 H13 h1 E 16 15 14 1.070 109.473 -151.714 0.17520 18 H14 h1 E 16 15 14 1.071 109.417 -31.756 0.17520 19 H15 h1 E 16 15 14 1.069 109.471 88.249 0.17520 20 C9 cc M 15 14 12 1.371 106.051 0.042 0.46666 21 C8 ca M 20 15 14 1.481 124.255 179.951 0.16087 22 C17 ca B 21 20 15 1.421 119.131 -143.313 -0.11672 23 C18 ca E 22 21 20 1.398 116.741 -178.757 -0.08318 24 H16 ha E 22 21 20 1.069 121.673 1.293 0.29513 25 C7 ca M 21 20 15 1.419 120.180 37.768 -0.47650 26 H8 ha E 25 21 20 1.071 119.313 0.157 0.24027 27 C6 ca M 25 21 20 1.412 121.327 -179.923 0.20466 28 C33 c3 3 27 25 21 1.485 121.018 179.141 -0.45114 29 H27 hc E 28 27 25 1.070 109.474 -11.024 0.15951 30 H28 hc E 28 27 25 1.069 109.519 108.942 0.15951 31 H29 hc E 28 27 25 1.070 109.467 -131.012 0.15951 32 C5 ca M 27 25 21 1.409 116.562 -1.652 0.46657 33 N1 nd M 32 27 25 1.360 128.880 179.916 -0.63419 34 C4 cc M 33 32 27 1.366 105.369 -179.589 0.43697 35 C3 c3 3 34 33 32 1.512 123.762 -179.129 -0.08013 36 C2 c3 3 35 34 33 1.518 111.702 -87.337 0.20727 37 C1 c3 3 36 35 34 1.525 113.443 172.319 -0.24334 38 H1 hc E 37 36 35 1.070 109.462 -174.442 0.06968 39 H2 hc E 37 36 35 1.070 109.443 65.585 0.06968 40 H3 hc E 37 36 35 1.069 109.465 -54.429 0.06968 41 H4 hc E 36 35 34 1.069 107.152 54.226 -0.01523 42 H5 hc E 36 35 34 1.071 108.427 -67.157 -0.01523 43 H6 hc E 35 34 33 1.070 108.179 153.629 0.06018 44 H7 hc E 35 34 33 1.071 108.880 32.963 0.06018 45 N4 na M 34 33 32 1.371 111.858 0.089 -0.02414 46 C19 c3 M 45 34 33 1.454 126.980 179.080 -0.23194 47 H17 h1 E 46 45 34 1.070 108.268 -21.691 0.14436 48 H18 h1 E 46 45 34 1.070 108.993 98.970 0.14436 49 C20 ca M 46 45 34 1.497 111.408 -140.706 0.05749 50 C25 ca B 49 46 45 1.393 119.582 37.548 -0.23042 51 C24 ca S 50 49 46 1.418 120.067 179.902 -0.10649 52 H21 ha E 51 50 49 1.070 120.163 -179.976 0.13993 53 H22 ha E 50 49 46 1.071 119.962 -0.070 0.15837 54 C21 ca M 49 46 45 1.396 119.537 -143.542 -0.23042 55 H19 ha E 54 49 46 1.070 120.494 -0.812 0.15837 56 C22 ca M 54 49 46 1.418 119.135 179.181 -0.10649 57 H20 ha E 56 54 49 1.069 119.670 -178.092 0.13993 58 C23 cp M 56 54 49 1.401 120.667 1.906 0.03826 59 C26 cp M 58 56 54 1.458 120.478 179.129 0.17896 60 C27 ca M 59 58 56 1.415 120.459 112.609 -0.21803 61 C32 c B 60 59 58 1.486 122.371 1.282 0.95128 62 O1 o E 61 60 59 1.208 122.050 -26.278 -0.81187 63 O2 o E 61 60 59 1.343 114.828 154.643 -0.81187 64 C28 ca M 60 59 58 1.419 118.778 179.721 -0.12575 65 H23 ha E 64 60 59 1.070 119.649 -179.231 0.14740 66 C29 ca M 64 60 59 1.397 120.715 0.733 -0.14005 67 H24 ha E 66 64 60 1.070 120.050 -179.836 0.13920 68 C30 ca M 66 64 60 1.400 120.010 0.151 -0.13702 69 H25 ha E 68 66 64 1.070 119.963 178.900 0.14965 70 C31 ca M 68 66 64 1.415 120.063 -1.047 -0.25057 71 H26 ha E 70 68 66 1.071 120.087 -178.944 0.14524 LOOP C10 C15 C9 N3 C5 C18 N4 C18 C23 C24 C31 C26 IMPROPER C15 C13 C14 H11 C10 C14 C15 H12 C14 C12 C13 H10 C11 C13 C12 H9 C10 C12 C11 N3 C11 C15 C10 N2 C16 C10 N2 C9 C8 N2 C9 N3 C17 C7 C8 C9 C8 C18 C17 H16 C17 C5 C18 N4 C8 C6 C7 H8 C33 C7 C6 C5 C18 C6 C5 N1 C3 N4 C4 N1 C19 C18 N4 C4 C19 C25 C20 C21 C20 C24 C25 H22 C25 C23 C24 H21 C20 C22 C21 H19 C21 C23 C22 H20 C24 C22 C23 C26 C27 C31 C26 C23 C32 C28 C27 C26 C27 O1 C32 O2 C27 C29 C28 H23 C28 C30 C29 H24 C29 C31 C30 H25 C30 C26 C31 H26 DONE STOP