0 0 2 This is a remark line molecule.res DMP 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 C22 CT M 3 2 1 1.540 111.208 180.000 -0.06061 5 H42 HC E 4 3 2 1.086 133.901 -85.455 0.00847 6 H43 HC E 4 3 2 1.086 110.080 57.649 0.00847 7 H44 HC E 4 3 2 1.087 85.038 164.629 0.00847 8 C21 CT M 4 3 2 1.528 28.863 -39.995 0.04735 9 H40 HC E 8 4 3 1.087 109.404 155.472 -0.00915 10 H41 HC E 8 4 3 1.089 109.331 -88.564 -0.00915 11 C20 CT M 8 4 3 1.530 113.036 33.405 0.02549 12 H38 HC E 11 8 4 1.089 109.176 -57.784 -0.00638 13 H39 HC E 11 8 4 1.089 109.159 57.889 -0.00638 14 C19 CT M 11 8 4 1.530 113.409 -179.969 0.00125 15 H36 HC E 14 11 8 1.088 109.278 -57.949 -0.00664 16 H37 HC E 14 11 8 1.089 109.189 57.833 -0.00664 17 C18 CT M 14 11 8 1.529 113.282 179.837 0.02339 18 H34 HC E 17 14 11 1.088 109.258 -57.645 -0.01330 19 H35 HC E 17 14 11 1.089 109.212 58.150 -0.01330 20 C17 CT M 17 14 11 1.530 113.415 -179.722 0.00377 21 H32 HC E 20 17 14 1.089 109.332 -58.118 -0.00321 22 H33 HC E 20 17 14 1.089 109.249 57.715 -0.00321 23 C1 CT M 20 17 14 1.530 113.226 179.691 0.00311 24 H1 HC E 23 20 17 1.089 109.158 -57.153 0.00089 25 H2 HC E 23 20 17 1.089 109.245 58.541 0.00089 26 C2 CT M 23 20 17 1.529 113.537 -179.188 0.00652 27 H3 HC E 26 23 20 1.089 109.217 57.447 -0.00212 28 H4 HC E 26 23 20 1.089 109.410 -58.399 -0.00212 29 C3 CT M 26 23 20 1.530 113.126 179.351 -0.01044 30 H5 HC E 29 26 23 1.088 109.306 58.981 0.00042 31 H6 HC E 29 26 23 1.089 109.084 -56.734 0.00042 32 C4 CT M 29 26 23 1.530 113.553 -178.629 -0.00959 33 H7 HC E 32 29 26 1.089 109.232 57.100 0.00195 34 H8 HC E 32 29 26 1.089 109.429 -58.851 0.00195 35 C5 CT M 32 29 26 1.529 112.973 178.887 -0.01555 36 H9 HC E 35 32 29 1.089 109.360 59.065 0.01403 37 H10 HC E 35 32 29 1.089 109.205 -56.709 0.01403 38 C6 CT M 35 32 29 1.530 113.308 -178.502 0.04840 39 H11 HC E 38 35 32 1.084 109.717 57.058 -0.00915 40 H12 HC E 38 35 32 1.088 109.526 -59.782 -0.00915 41 C7 CT M 38 35 32 1.532 111.699 178.522 -0.06030 42 H13 HC E 41 38 35 1.083 111.146 58.557 0.03100 43 H45 HC E 41 38 35 1.086 109.885 -60.565 0.03100 44 C8 C M 41 38 35 1.507 115.074 -179.946 0.65214 45 O1 O E 44 41 38 1.190 124.598 -134.427 -0.56522 46 O2 OS M 44 41 38 1.330 112.299 46.771 -0.32156 47 C9 CT M 46 44 41 1.416 117.914 171.107 -0.16556 48 H14 H1 E 47 46 44 1.079 109.960 40.726 0.13908 49 H15 H1 E 47 46 44 1.080 105.376 158.955 0.13908 50 C10 CT M 47 46 44 1.519 110.726 -82.089 0.09584 51 H16 H1 E 50 47 46 1.077 110.309 55.680 0.15110 52 C11 CT 3 50 47 46 1.520 111.958 178.051 0.07840 53 H17 H1 E 52 50 47 1.084 109.401 -60.957 0.08158 54 H18 H1 E 52 50 47 1.080 110.990 59.603 0.08158 55 O3 OS S 52 50 47 1.403 109.014 -178.452 -0.36974 56 P1 P 3 55 52 50 1.598 123.150 -108.113 0.88729 57 O4 O2 E 56 55 52 1.477 112.138 -16.761 -0.68202 58 O5 O2 E 56 55 52 1.483 111.194 120.526 -0.68202 59 O6 OS S 56 55 52 1.650 97.211 -128.709 -0.40349 60 C12 CT 3 59 56 55 1.384 117.050 168.589 0.17781 61 H19 H1 E 60 59 56 1.083 106.975 -169.207 0.03593 62 H20 H1 E 60 59 56 1.082 110.343 -52.517 0.03593 63 C13 CT 3 60 59 56 1.547 111.122 72.612 -0.01238 64 H21 HP E 63 60 59 1.077 108.100 -3.502 0.09116 65 H22 HP E 63 60 59 1.082 111.122 117.166 0.09116 66 N1 N3 3 63 60 59 1.521 116.505 -123.120 0.02358 67 C14 CT 3 66 63 60 1.506 112.681 59.211 -0.11351 68 H23 HP E 67 66 63 1.076 110.378 -61.880 0.10250 69 H24 HP E 67 66 63 1.077 108.596 56.041 0.10250 70 H25 HP E 67 66 63 1.081 107.197 177.287 0.10250 71 C15 CT 3 66 63 60 1.486 110.348 -63.558 -0.11351 72 H26 HP E 71 66 63 1.080 109.102 -176.373 0.10250 73 H27 HP E 71 66 63 1.080 109.294 -56.323 0.10250 74 H28 HP E 71 66 63 1.078 109.491 64.081 0.10250 75 C16 CT 3 66 63 60 1.488 107.143 177.753 -0.11351 76 H29 HP E 75 66 63 1.080 109.459 58.882 0.10250 77 H30 HP E 75 66 63 1.081 109.161 178.990 0.10250 78 H31 HP E 75 66 63 1.078 108.628 -61.214 0.10250 79 O7 OS M 50 47 46 1.420 108.904 -64.326 -0.33742 80 C23 C M 79 50 47 1.327 120.191 104.190 0.64466 81 O8 O E 80 79 50 1.191 123.915 -9.713 -0.53844 82 C24 CT M 80 79 50 1.508 110.671 169.021 0.02650 83 H46 HC E 82 80 79 1.086 104.819 -73.268 0.03622 84 H47 HC E 82 80 79 1.085 108.259 39.804 0.03622 85 C25 CT M 82 80 79 1.527 113.946 164.518 -0.06313 86 H48 HC E 85 82 80 1.089 108.203 166.904 0.02119 87 H49 HC E 85 82 80 1.085 109.163 51.016 0.02119 88 C26 CT M 85 82 80 1.530 113.527 -71.841 -0.03071 89 H50 HC E 88 85 82 1.087 109.227 58.775 -0.00759 90 H51 HC E 88 85 82 1.089 109.143 -57.415 -0.00759 91 C27 CT M 88 85 82 1.529 113.276 -179.278 0.03098 92 H52 HC E 91 88 85 1.088 109.267 -58.301 -0.00597 93 H53 HC E 91 88 85 1.089 109.440 57.717 -0.00597 94 C28 CT M 91 88 85 1.531 112.958 179.724 0.02706 95 H54 HC E 94 91 88 1.089 109.147 57.853 0.00348 96 H55 HC E 94 91 88 1.089 109.205 -57.856 0.00348 97 C29 CT M 94 91 88 1.530 113.626 179.982 -0.02573 98 H56 HC E 97 94 91 1.089 109.339 -57.812 -0.00235 99 H57 HC E 97 94 91 1.088 109.387 58.102 -0.00235 100 C30 CT M 97 94 91 1.530 113.058 -179.829 0.02372 101 H58 HC E 100 97 94 1.089 109.171 57.814 -0.00933 102 H59 HC E 100 97 94 1.089 109.186 -57.807 -0.00933 103 C31 CT M 100 97 94 1.529 113.631 179.956 0.00715 104 H60 HC E 103 100 97 1.090 109.310 -57.919 -0.00224 105 H61 HC E 103 100 97 1.088 109.364 57.995 -0.00224 106 C32 CT M 103 100 97 1.530 113.135 -179.873 0.02192 107 H62 HC E 106 103 100 1.088 109.214 57.726 -0.00592 108 H63 HC E 106 103 100 1.089 109.181 -57.985 -0.00592 109 C33 CT M 106 103 100 1.529 113.501 179.895 -0.02242 110 H64 HC E 109 106 103 1.088 109.289 -58.020 -0.00136 111 H65 HC E 109 106 103 1.089 109.344 57.831 -0.00136 112 C34 CT M 109 106 103 1.531 113.200 179.905 0.02231 113 H66 HC E 112 109 106 1.089 109.243 57.797 0.00238 114 H67 HC E 112 109 106 1.088 109.286 -57.986 0.00238 115 C35 CT M 112 109 106 1.530 113.444 179.820 0.01729 116 H68 HC E 115 112 109 1.088 109.329 -57.985 -0.00048 117 H69 HC E 115 112 109 1.088 109.296 57.902 -0.00048 118 C36 CT M 115 112 109 1.528 112.996 179.967 -0.05827 119 H70 HC E 118 115 112 1.086 111.186 59.868 0.01066 120 H71 HC E 118 115 112 1.086 111.289 -179.995 0.01066 121 H72 HC E 118 115 112 1.087 111.116 -60.028 0.01066 LOOP IMPROPER C7 O1 C8 O2 C24 O8 C23 O7 DONE STOP