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 C21 c3 M 3 2 1 1.540 111.208 180.000 -0.24793 5 H41 hc E 4 3 2 1.103 178.192 -161.565 0.05586 6 H42 hc E 4 3 2 1.102 69.711 -171.148 0.05586 7 H43 hc E 4 3 2 1.102 72.622 70.669 0.05586 8 C20 c3 M 4 3 2 1.552 70.310 -49.301 0.07673 9 H39 hc E 8 4 3 1.102 109.306 119.942 -0.00114 10 H40 hc E 8 4 3 1.103 108.823 -121.929 -0.00114 11 C19 c3 M 8 4 3 1.554 110.730 -1.482 0.02405 12 H37 hc E 11 8 4 1.102 108.532 -61.210 0.01872 13 H38 hc E 11 8 4 1.101 108.290 56.651 0.01872 14 C18 c3 M 11 8 4 1.556 112.476 177.761 -0.06750 15 H35 hc E 14 11 8 1.102 109.402 -70.503 0.01051 16 H36 hc E 14 11 8 1.104 108.482 46.107 0.01051 17 C17 c3 M 14 11 8 1.560 113.190 164.867 -0.06189 18 H33 hc E 17 14 11 1.104 109.010 178.681 0.01815 19 H34 hc E 17 14 11 1.103 107.593 -65.079 0.01815 20 C16 c3 M 17 14 11 1.557 115.838 55.583 0.03075 21 H31 hc E 20 17 14 1.104 108.282 -170.108 -0.01816 22 H32 hc E 20 17 14 1.100 110.188 -53.463 -0.01816 23 C15 c3 M 20 17 14 1.555 113.163 70.934 0.02974 24 H29 hc E 23 20 17 1.101 110.160 -50.793 0.00078 25 H30 hc E 23 20 17 1.103 108.982 67.901 0.00078 26 C14 c3 M 23 20 17 1.554 111.473 -170.649 0.00217 27 H27 hc E 26 23 20 1.103 110.009 -49.734 0.00243 28 H28 hc E 26 23 20 1.103 108.106 67.923 0.00243 29 C13 c3 M 26 23 20 1.556 111.821 -170.797 -0.02722 30 H25 hc E 29 26 23 1.103 109.768 -44.357 0.00911 31 H26 hc E 29 26 23 1.101 108.469 73.323 0.00911 32 C12 c3 M 29 26 23 1.555 111.030 -164.243 -0.06868 33 H23 hc E 32 29 26 1.103 110.076 -48.598 0.02602 34 H24 hc E 32 29 26 1.104 107.438 68.263 0.02602 35 C11 c3 M 32 29 26 1.559 113.671 -171.551 -0.03841 36 H21 hc E 35 32 29 1.104 108.135 -162.230 0.02756 37 H22 hc E 35 32 29 1.102 110.130 -44.584 0.02756 38 C10 c3 M 35 32 29 1.555 112.686 79.003 0.01630 39 H19 hc E 38 35 32 1.102 110.407 -63.024 0.02337 40 H20 hc E 38 35 32 1.102 109.005 55.652 0.02337 41 C9 c3 M 38 35 32 1.553 111.942 175.468 -0.19178 42 H17 hc E 41 38 35 1.101 110.207 -51.866 0.06610 43 H18 hc E 41 38 35 1.101 110.053 67.635 0.06610 44 C8 c M 41 38 35 1.507 109.846 -171.898 0.75586 45 O6 o E 44 41 38 1.218 122.240 116.522 -0.59131 46 O5 os M 44 41 38 1.336 115.234 -62.611 -0.54688 47 C7 c3 M 46 44 41 1.453 114.300 179.820 0.51841 48 C6 c3 3 47 46 44 1.559 112.476 69.672 0.05665 49 O4 os S 48 47 46 1.433 109.744 167.007 -0.47184 50 P1 p5 3 49 48 47 1.591 115.556 -177.914 1.26533 51 O1 os S 50 49 48 1.592 107.308 142.984 -0.48425 52 C5 c3 3 51 50 49 1.432 111.329 -46.220 0.23491 53 C4 c3 3 52 51 50 1.558 111.218 -168.522 0.00217 54 N1 n4 3 53 52 51 1.507 118.859 -177.197 0.21264 55 C1 c3 3 54 53 52 1.497 107.920 -175.830 -0.37046 56 H1 hx E 55 54 53 1.102 112.031 -177.159 0.17389 57 H2 hx E 55 54 53 1.103 111.496 62.993 0.17389 58 H3 hx E 55 54 53 1.102 111.537 -57.142 0.17389 59 C2 c3 3 54 53 52 1.496 111.186 64.982 -0.37046 60 H4 hx E 59 54 53 1.099 112.199 -64.561 0.17389 61 H5 hx E 59 54 53 1.102 111.231 176.222 0.17389 62 H6 hx E 59 54 53 1.103 111.352 56.287 0.17389 63 C3 c3 3 54 53 52 1.495 111.368 -56.678 -0.37046 64 H7 hx E 63 54 53 1.101 111.253 -50.662 0.17389 65 H8 hx E 63 54 53 1.102 111.338 -170.651 0.17389 66 H9 hx E 63 54 53 1.100 111.964 70.166 0.17389 67 H10 hx E 53 52 51 1.103 106.077 -53.296 0.07991 68 H11 hx E 53 52 51 1.103 105.305 59.448 0.07991 69 H12 h1 E 52 51 50 1.100 111.875 -48.059 0.02128 70 H13 h1 E 52 51 50 1.097 107.667 71.966 0.02128 71 O2 o E 50 49 48 1.484 105.428 33.086 -0.80726 72 O3 o E 50 49 48 1.485 111.682 -91.198 -0.80726 73 H14 h1 E 48 47 46 1.101 112.183 -70.927 0.06539 74 H15 h1 E 48 47 46 1.101 105.960 47.639 0.06539 75 H16 h1 E 47 46 44 1.103 110.563 -52.623 0.03918 76 C22 c3 M 47 46 44 1.565 107.856 -169.125 -0.16053 77 H44 h1 E 76 47 46 1.104 108.472 5.991 0.12178 78 H45 h1 E 76 47 46 1.102 110.887 -111.325 0.12178 79 O7 os M 76 47 46 1.446 111.068 122.712 -0.47893 80 C23 c M 79 76 47 1.338 113.559 177.473 0.88752 81 O8 o E 80 79 76 1.223 122.426 -13.984 -0.67751 82 C24 c3 M 80 79 76 1.509 115.228 165.299 -0.14845 83 H46 hc E 82 80 79 1.103 109.155 -177.502 0.04101 84 H47 hc E 82 80 79 1.101 108.988 63.943 0.04101 85 C25 c3 M 82 80 79 1.553 109.291 -57.476 0.02248 86 H48 hc E 85 82 80 1.102 109.641 64.835 0.02033 87 H49 hc E 85 82 80 1.103 107.915 -52.118 0.02033 88 C26 c3 M 85 82 80 1.555 114.167 -172.101 -0.11603 89 H50 hc E 88 85 82 1.103 107.149 173.249 0.03115 90 H51 hc E 88 85 82 1.103 109.590 56.840 0.03115 91 C27 c3 M 88 85 82 1.557 114.185 -66.605 0.10745 92 H52 hc E 91 88 85 1.101 109.237 67.202 0.00657 93 H53 hc E 91 88 85 1.102 109.508 -51.508 0.00657 94 C28 c3 M 91 88 85 1.556 110.139 -171.884 -0.17874 95 H54 hc E 94 91 88 1.104 108.554 55.403 0.04373 96 H55 hc E 94 91 88 1.102 109.281 -61.917 0.04373 97 C29 c3 M 94 91 88 1.556 114.392 175.004 0.04305 98 H56 hc E 97 94 91 1.102 108.322 -60.353 0.00702 99 H57 hc E 97 94 91 1.103 107.679 -177.110 0.00702 100 C30 c3 M 97 94 91 1.555 113.439 62.689 -0.03957 101 H58 hc E 100 97 94 1.104 108.621 45.501 0.01075 102 H59 hc E 100 97 94 1.102 109.755 -72.457 0.01075 103 C31 c3 M 100 97 94 1.558 113.288 165.194 -0.06592 104 H60 hc E 103 100 97 1.103 109.399 -60.389 0.02429 105 H61 hc E 103 100 97 1.101 107.495 -177.354 0.02429 106 C32 c3 M 103 100 97 1.555 113.320 61.755 0.03139 107 H62 hc E 106 103 100 1.103 109.766 56.618 0.00691 108 H63 hc E 106 103 100 1.102 108.694 -61.333 0.00691 109 C33 c3 M 106 103 100 1.557 113.740 179.923 -0.11565 110 H64 hc E 109 106 103 1.104 108.045 170.634 0.02261 111 H65 hc E 109 106 103 1.103 109.546 53.533 0.02261 112 C34 c3 M 109 106 103 1.554 113.893 -69.467 0.01447 113 H66 hc E 112 109 106 1.100 109.872 66.949 0.01086 114 H67 hc E 112 109 106 1.102 109.590 -52.025 0.01086 115 C35 c3 M 112 109 106 1.556 111.347 -172.663 0.10470 116 H68 hc E 115 112 109 1.103 109.578 63.760 -0.00686 117 H69 hc E 115 112 109 1.102 109.728 -54.860 -0.00686 118 C36 c3 M 115 112 109 1.551 111.446 -175.663 -0.25711 119 H70 hc E 118 115 112 1.102 110.168 -179.670 0.05766 120 H71 hc E 118 115 112 1.101 110.275 60.499 0.05766 121 H72 hc E 118 115 112 1.101 110.402 -59.624 0.05766 LOOP IMPROPER C9 O6 C8 O5 C24 O8 C23 O7 DONE STOP