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 C2N c3 M 3 2 1 1.540 111.208 180.000 -0.09287 5 H41 hc E 4 3 2 1.102 57.953 -11.418 0.03245 6 H42 hc E 4 3 2 1.101 108.537 -112.117 0.03236 7 H43 hc E 4 3 2 1.102 142.835 66.632 0.03249 8 C2M c3 M 4 3 2 1.552 55.915 145.296 -0.08148 9 H39 hc E 8 4 3 1.102 109.299 -82.738 0.03943 10 H40 hc E 8 4 3 1.104 108.813 35.361 0.03715 11 C2L c3 M 8 4 3 1.553 110.750 155.813 -0.07873 12 H37 hc E 11 8 4 1.102 108.525 -61.180 0.03934 13 H38 hc E 11 8 4 1.102 108.241 56.674 0.04127 14 C2K c3 M 11 8 4 1.556 112.494 177.769 -0.07534 15 H35 hc E 14 11 8 1.102 109.431 -70.498 0.04039 16 H36 hc E 14 11 8 1.104 108.438 46.138 0.03472 17 C2J c3 M 14 11 8 1.559 113.178 164.873 -0.07382 18 H33 hc E 17 14 11 1.104 109.022 178.666 0.03780 19 H34 hc E 17 14 11 1.103 107.644 -65.046 0.03559 20 C2I c3 M 17 14 11 1.558 115.823 55.630 -0.07648 21 H31 hc E 20 17 14 1.104 108.258 -170.095 0.03344 22 H32 hc E 20 17 14 1.101 110.190 -53.551 0.04332 23 C2H c3 M 20 17 14 1.553 113.199 70.929 -0.07830 24 H29 hc E 23 20 17 1.101 110.207 -50.803 0.04106 25 H30 hc E 23 20 17 1.103 109.027 67.858 0.03764 26 C2G c3 M 23 20 17 1.554 111.518 -170.647 -0.08135 27 H27 hc E 26 23 20 1.103 109.977 -49.730 0.03856 28 H28 hc E 26 23 20 1.103 108.120 67.881 0.03928 29 C2F c3 M 26 23 20 1.556 111.871 -170.834 -0.07811 30 H25 hc E 29 26 23 1.102 109.786 -44.325 0.03880 31 H26 hc E 29 26 23 1.102 108.431 73.352 0.04033 32 C2E c3 M 29 26 23 1.555 111.052 -164.304 -0.07669 33 H23 hc E 32 29 26 1.103 110.117 -48.502 0.04270 34 H24 hc E 32 29 26 1.105 107.363 68.289 0.03887 35 C2D c3 M 32 29 26 1.559 113.682 -171.577 -0.07635 36 H21 hc E 35 32 29 1.104 108.102 -162.210 0.04110 37 H22 hc E 35 32 29 1.102 110.181 -44.550 0.04310 38 C2C c3 M 35 32 29 1.555 112.627 79.061 -0.07556 39 H19 hc E 38 35 32 1.100 110.455 -63.034 0.05188 40 H20 hc E 38 35 32 1.103 108.976 55.712 0.04790 41 C2B c3 M 38 35 32 1.553 111.941 175.425 -0.13659 42 H17 hc E 41 38 35 1.102 110.222 -51.789 0.08146 43 H18 hc E 41 38 35 1.102 110.041 67.636 0.06992 44 C2A c M 41 38 35 1.507 109.910 -171.925 0.63073 45 OF o E 44 41 38 1.219 122.219 116.511 -0.52534 46 OE os M 44 41 38 1.335 115.268 -62.526 -0.41856 47 CD c3 M 46 44 41 1.453 114.342 179.772 0.12478 48 CC c3 3 47 46 44 1.558 112.489 69.621 0.18963 49 OD os S 48 47 46 1.432 109.752 167.068 -0.61507 50 P p5 3 49 48 47 1.592 115.586 -177.884 1.39365 51 OA os S 50 49 48 1.593 107.325 142.924 -0.52453 52 CB c3 3 51 50 49 1.431 111.320 -46.228 0.17879 53 CA c3 3 52 51 50 1.558 111.220 -168.555 0.07411 54 NTM n4 3 53 52 51 1.507 118.900 -177.210 -0.56966 55 CN1 c3 3 54 53 52 1.497 107.950 -175.782 0.09140 56 H1 hx E 55 54 53 1.102 112.030 -177.097 0.08425 57 H2 hx E 55 54 53 1.102 111.497 63.001 0.09526 58 H3 hx E 55 54 53 1.102 111.510 -57.123 0.09410 59 CN2 c3 3 54 53 52 1.497 111.138 65.035 0.08534 60 H4 hx E 59 54 53 1.099 112.157 -64.593 0.12772 61 H5 hx E 59 54 53 1.102 111.171 176.227 0.08113 62 H6 hx E 59 54 53 1.102 111.321 56.294 0.09348 63 CN3 c3 3 54 53 52 1.495 111.428 -56.550 0.09130 64 H7 hx E 63 54 53 1.101 111.157 -50.720 0.10220 65 H8 hx E 63 54 53 1.101 111.349 -170.638 0.07892 66 H9 hx E 63 54 53 1.099 112.010 70.000 0.11060 67 H10 hx E 53 52 51 1.103 106.111 -53.210 0.10107 68 H11 hx E 53 52 51 1.103 105.274 59.514 0.10774 69 H12 h1 E 52 51 50 1.100 111.951 -48.069 0.06515 70 H13 h1 E 52 51 50 1.098 107.720 72.004 0.03472 71 OB o E 50 49 48 1.484 105.412 33.046 -0.85180 72 OC o E 50 49 48 1.484 111.670 -91.196 -0.77283 73 H14 h1 E 48 47 46 1.101 112.216 -70.882 0.08510 74 H15 h1 E 48 47 46 1.101 105.913 47.651 0.04766 75 H16 h1 E 47 46 44 1.104 110.534 -52.609 0.08951 76 CE c3 M 47 46 44 1.564 107.873 -169.132 0.14277 77 H44 h1 E 76 47 46 1.104 108.476 5.950 0.04295 78 H45 h1 E 76 47 46 1.102 110.847 -111.359 0.06498 79 OG os M 76 47 46 1.447 111.054 122.708 -0.38965 80 C1A c M 79 76 47 1.338 113.531 177.435 0.64763 81 OH o E 80 79 76 1.223 122.442 -13.940 -0.60251 82 C1B c3 M 80 79 76 1.509 115.217 165.273 -0.13633 83 H46 hc E 82 80 79 1.102 109.144 -177.439 0.07077 84 H47 hc E 82 80 79 1.101 108.960 63.951 0.07901 85 C1C c3 M 82 80 79 1.553 109.282 -57.402 -0.07453 86 H48 hc E 85 82 80 1.101 109.694 64.845 0.06453 87 H49 hc E 85 82 80 1.103 107.933 -52.217 0.04264 88 C1D c3 M 85 82 80 1.556 114.160 -172.064 -0.07934 89 H50 hc E 88 85 82 1.103 107.151 173.262 0.04458 90 H51 hc E 88 85 82 1.102 109.596 56.745 0.03806 91 C1E c3 M 88 85 82 1.556 114.126 -66.632 -0.07763 92 H52 hc E 91 88 85 1.101 109.296 67.163 0.03870 93 H53 hc E 91 88 85 1.102 109.532 -51.519 0.04833 94 C1F c3 M 91 88 85 1.556 110.146 -171.838 -0.07950 95 H54 hc E 94 91 88 1.104 108.564 55.352 0.03803 96 H55 hc E 94 91 88 1.103 109.219 -61.959 0.03643 97 C1G c3 M 94 91 88 1.555 114.419 175.025 -0.07697 98 H56 hc E 97 94 91 1.102 108.268 -60.412 0.04354 99 H57 hc E 97 94 91 1.104 107.714 -177.161 0.03973 100 C1H c3 M 97 94 91 1.555 113.487 62.640 -0.07677 101 H58 hc E 100 97 94 1.103 108.620 45.453 0.03542 102 H59 hc E 100 97 94 1.102 109.659 -72.478 0.04051 103 C1I c3 M 100 97 94 1.557 113.318 165.242 -0.07658 104 H60 hc E 103 100 97 1.103 109.387 -60.449 0.03816 105 H61 hc E 103 100 97 1.101 107.504 -177.351 0.03857 106 C1J c3 M 103 100 97 1.556 113.352 61.708 -0.07629 107 H62 hc E 106 103 100 1.102 109.745 56.639 0.04331 108 H63 hc E 106 103 100 1.102 108.683 -61.336 0.03749 109 C1K c3 M 106 103 100 1.557 113.769 179.970 -0.07838 110 H64 hc E 109 106 103 1.103 108.091 170.684 0.03870 111 H65 hc E 109 106 103 1.103 109.542 53.516 0.03837 112 C1L c3 M 109 106 103 1.555 113.899 -69.423 -0.07837 113 H66 hc E 112 109 106 1.100 109.862 66.857 0.03804 114 H67 hc E 112 109 106 1.102 109.503 -52.001 0.04132 115 C1M c3 M 112 109 106 1.554 111.363 -172.639 -0.08198 116 H68 hc E 115 112 109 1.103 109.634 63.685 0.03914 117 H69 hc E 115 112 109 1.103 109.713 -54.918 0.03761 118 C1N c3 M 115 112 109 1.552 111.439 -175.705 -0.09245 119 H70 hc E 118 115 112 1.101 110.202 -179.708 0.03255 120 H71 hc E 118 115 112 1.101 110.300 60.484 0.03074 121 H72 hc E 118 115 112 1.101 110.396 -59.693 0.03343 LOOP IMPROPER C2B OF C2A OE C1B OH C1A OG DONE STOP