0 0 2 This is a remark line molecule.res CIS 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 C33 CT M 3 2 1 1.540 111.208 180.000 -0.06596 5 H61 HC E 4 3 2 1.087 64.719 151.087 0.01022 6 H62 HC E 4 3 2 1.086 148.236 -125.887 0.01022 7 H63 HC E 4 3 2 1.086 103.846 47.843 0.01022 8 C25 CT M 4 3 2 1.529 52.166 -58.337 0.04833 9 H45 HC E 8 4 3 1.088 109.334 -90.557 -0.00749 10 H46 HC E 8 4 3 1.088 109.340 153.534 -0.00749 11 C23 CT M 8 4 3 1.530 113.049 31.509 0.01434 12 H42 HC E 11 8 4 1.089 109.218 -57.872 -0.00261 13 H43 HC E 11 8 4 1.088 109.198 57.858 -0.00261 14 C21 CT M 11 8 4 1.530 113.342 -179.971 0.00790 15 H39 HC E 14 11 8 1.089 109.287 57.890 -0.01023 16 H40 HC E 14 11 8 1.089 109.214 -57.959 -0.01023 17 C19 CT M 14 11 8 1.530 113.308 -179.993 0.00179 18 H35 HC E 17 14 11 1.089 109.290 -57.808 -0.00391 19 H36 HC E 17 14 11 1.089 109.281 57.998 -0.00391 20 C17 CT M 17 14 11 1.530 113.308 -180.000 0.02338 21 H31 HC E 20 17 14 1.089 109.181 58.456 0.00359 22 H32 HC E 20 17 14 1.087 109.043 -57.436 0.00359 23 C18 CT M 20 17 14 1.530 112.893 -179.749 -0.01332 24 H33 HC E 23 20 17 1.089 108.894 -55.218 0.00495 25 H34 HC E 23 20 17 1.087 109.423 60.812 0.00495 26 C20 CT M 23 20 17 1.539 114.567 -176.588 0.00321 27 H37 HC E 26 23 20 1.089 108.710 58.730 0.03255 28 H38 HC E 26 23 20 1.083 108.644 173.807 0.03255 29 C22 CM M 26 23 20 1.509 114.043 -62.516 -0.18625 30 H41 HA E 29 26 23 1.078 115.176 75.879 0.10458 31 C24 CM M 29 26 23 1.323 127.858 -103.893 -0.26087 32 H44 HA E 31 29 26 1.080 117.236 -179.899 0.12779 33 C26 CT M 31 29 26 1.507 128.466 -0.341 0.06155 34 H47 HC E 33 31 29 1.085 111.118 5.870 0.03043 35 H48 HC E 33 31 29 1.089 108.547 122.339 0.03043 36 C27 CT M 33 31 29 1.535 112.437 -117.251 0.01164 37 H49 HC E 36 33 31 1.087 108.991 60.530 0.00294 38 H50 HC E 36 33 31 1.088 109.243 -55.163 0.00294 39 C28 CT M 36 33 31 1.530 113.046 -177.201 0.01569 40 H51 HC E 39 36 33 1.089 109.276 58.024 -0.01888 41 H52 HC E 39 36 33 1.089 109.280 -57.811 -0.01888 42 C29 CT M 39 36 33 1.529 113.232 -179.871 0.01786 43 H53 HC E 42 39 36 1.088 109.333 57.828 -0.00674 44 H54 HC E 42 39 36 1.089 109.279 -58.018 -0.00674 45 C30 CT M 42 39 36 1.529 113.220 179.965 0.02153 46 H55 HC E 45 42 39 1.088 109.370 57.906 0.00300 47 H56 HC E 45 42 39 1.088 109.382 -58.033 0.00300 48 C31 CT M 45 42 39 1.529 113.053 -179.958 0.01776 49 H57 HC E 48 45 42 1.085 109.761 58.158 -0.00371 50 H58 HC E 48 45 42 1.089 109.369 -58.572 -0.00371 51 C32 CT M 48 45 42 1.534 112.104 179.917 -0.06147 52 H59 HC E 51 48 45 1.082 110.909 58.007 0.02611 53 H60 HC E 51 48 45 1.086 110.111 -61.678 0.02611 54 C35 C M 51 48 45 1.507 113.704 178.538 0.69228 55 O1 O E 54 51 48 1.189 125.035 -123.465 -0.57439 56 O3 OS M 54 51 48 1.331 111.871 56.309 -0.34973 57 C37 CT M 56 54 51 1.415 117.942 173.579 -0.12473 58 H67 H1 E 57 56 54 1.080 109.946 42.163 0.13045 59 H68 H1 E 57 56 54 1.080 105.247 160.242 0.13045 60 C38 CT M 57 56 54 1.519 111.262 -80.714 -0.00068 61 H69 H1 E 60 57 56 1.078 110.579 56.771 0.19298 62 C39 CT 3 60 57 56 1.521 111.508 179.421 0.08478 63 H70 H1 E 62 60 57 1.083 109.459 -62.793 0.08038 64 H71 H1 E 62 60 57 1.081 110.711 57.772 0.08038 65 O5 OS S 62 60 57 1.403 109.352 179.590 -0.41866 66 P1 P 3 65 62 60 1.598 123.089 -103.017 1.02280 67 O6 O2 E 66 65 62 1.476 112.334 -11.904 -0.70218 68 O7 O2 E 66 65 62 1.482 110.934 125.321 -0.70218 69 O8 OS S 66 65 62 1.652 97.356 -123.844 -0.42991 70 C40 CT 3 69 66 65 1.384 117.098 169.028 0.18574 71 H72 H1 E 70 69 66 1.083 106.987 -169.062 0.03307 72 H73 H1 E 70 69 66 1.084 110.356 -52.331 0.03307 73 C41 CT 3 70 69 66 1.547 111.089 72.724 -0.01191 74 H74 HP E 73 70 69 1.077 108.126 -3.705 0.09118 75 H75 HP E 73 70 69 1.082 111.100 116.958 0.09118 76 N1 N3 3 73 70 69 1.522 116.497 -123.377 -0.02294 77 C42 CT 3 76 73 70 1.506 112.603 59.272 -0.11966 78 H76 HP E 77 76 73 1.076 110.300 -61.932 0.10885 79 H77 HP E 77 76 73 1.076 108.580 55.987 0.10885 80 H78 HP E 77 76 73 1.082 107.255 177.245 0.10885 81 C43 CT 3 76 73 70 1.486 110.385 -63.540 -0.11966 82 H79 HP E 81 76 73 1.080 109.122 -176.468 0.10885 83 H80 HP E 81 76 73 1.080 109.361 -56.376 0.10885 84 H81 HP E 81 76 73 1.078 109.479 64.000 0.10885 85 C44 CT 3 76 73 70 1.488 107.163 177.749 -0.11966 86 H82 HP E 85 76 73 1.080 109.474 58.916 0.10885 87 H83 HP E 85 76 73 1.080 109.210 179.068 0.10885 88 H84 HP E 85 76 73 1.079 108.665 -61.120 0.10885 89 O4 OS M 60 57 56 1.419 109.303 -63.490 -0.23535 90 C36 C M 89 60 57 1.326 120.459 102.417 0.65341 91 O2 O E 90 89 60 1.191 123.807 -10.847 -0.58876 92 C16 CT M 90 89 60 1.508 111.883 167.350 -0.06921 93 H29 HC E 92 90 89 1.084 106.935 162.367 0.03925 94 H30 HC E 92 90 89 1.086 105.210 -82.853 0.03925 95 C15 CT M 92 90 89 1.530 115.168 37.693 0.02497 96 H27 HC E 95 92 90 1.083 109.077 -60.481 -0.01118 97 H28 HC E 95 92 90 1.088 109.835 56.437 -0.01118 98 C14 CT M 95 92 90 1.529 111.834 177.870 0.04499 99 H25 HC E 98 95 92 1.089 109.714 -58.727 -0.01116 100 H26 HC E 98 95 92 1.089 109.134 57.215 -0.01116 101 C10 CT M 98 95 92 1.530 113.047 179.046 0.01940 102 H17 HC E 101 98 95 1.088 109.194 -57.614 -0.00368 103 H18 HC E 101 98 95 1.088 109.276 58.062 -0.00368 104 C9 CT M 101 98 95 1.530 113.393 -179.886 0.01822 105 H15 HC E 104 101 98 1.089 109.316 -58.151 -0.02326 106 H16 HC E 104 101 98 1.089 109.306 57.507 -0.02326 107 C8 CT M 104 101 98 1.529 113.351 179.672 0.03606 108 H13 HC E 107 104 101 1.088 109.674 -58.350 -0.00600 109 H14 HC E 107 104 101 1.088 109.308 57.678 -0.00600 110 C7 CT M 107 104 101 1.535 113.102 179.711 0.06172 111 H11 HC E 110 107 104 1.084 109.494 58.358 0.01964 112 H12 HC E 110 107 104 1.089 108.722 -57.450 0.01964 113 C6 CM M 110 107 104 1.507 112.363 -177.612 -0.27149 114 H10 HA E 113 110 107 1.080 114.267 61.610 0.13741 115 C5 CM M 113 110 107 1.323 128.677 -117.616 -0.20744 116 H9 HA E 115 113 110 1.080 117.085 179.646 0.12442 117 C4 CT M 115 113 110 1.508 128.907 -0.256 0.06424 118 H7 HC E 117 115 113 1.089 108.133 118.925 0.01320 119 H8 HC E 117 115 113 1.085 111.175 2.536 0.01320 120 C3 CT M 117 115 113 1.537 113.257 -121.117 -0.00862 121 H5 HC E 120 117 115 1.088 109.146 -54.832 -0.00401 122 H6 HC E 120 117 115 1.088 108.564 -170.213 -0.00401 123 C2 CT M 120 117 115 1.529 113.984 67.919 0.03476 124 H3 HC E 123 120 117 1.088 109.573 -58.095 -0.00235 125 H4 HC E 123 120 117 1.089 109.176 57.831 -0.00235 126 C1 CT M 123 120 117 1.530 113.039 179.606 0.00369 127 H1 HC E 126 123 120 1.088 109.269 58.218 -0.00580 128 H2 HC E 126 123 120 1.089 109.418 -57.649 -0.00580 129 C11 CT M 126 123 120 1.531 113.278 -179.777 0.00603 130 H19 HC E 129 126 123 1.089 109.229 -57.767 -0.00829 131 H20 HC E 129 126 123 1.089 109.224 58.029 -0.00829 132 C12 CT M 129 126 123 1.529 113.325 -179.878 0.01396 133 H21 HC E 132 129 126 1.088 109.313 57.960 -0.00297 134 H22 HC E 132 129 126 1.089 109.356 -57.910 -0.00297 135 C13 CT M 132 129 126 1.530 113.354 -179.998 0.04765 136 H23 HC E 135 132 129 1.088 109.326 -57.896 -0.00604 137 H24 HC E 135 132 129 1.089 109.291 58.002 -0.00604 138 C34 CT M 135 132 129 1.529 113.053 179.978 -0.07330 139 H64 HC E 138 135 132 1.087 111.078 59.985 0.01211 140 H65 HC E 138 135 132 1.085 111.310 -179.993 0.01211 141 H66 HC E 138 135 132 1.086 111.180 -59.891 0.01211 LOOP IMPROPER C24 C20 C22 H41 C22 C26 C24 H44 C32 O1 C35 O3 C16 O2 C36 O4 C5 C7 C6 H10 C6 C4 C5 H9 DONE STOP