0 0 2 This is a remark line molecule.res OSC 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 C45 ca M 3 2 1 1.540 111.208 180.000 -0.12211 5 C42 ca B 4 3 2 1.408 83.106 -140.399 -0.11995 6 C39 ca S 5 4 3 1.410 120.025 -167.372 -0.12700 7 H83 ha E 6 5 4 1.000 119.791 179.989 0.12893 8 H85 ha E 5 4 3 1.000 119.954 12.620 0.12672 9 H89 ha E 4 3 2 1.000 38.663 22.091 0.12569 10 C41 ca M 4 3 2 1.412 153.976 64.883 -0.11876 11 H84 ha E 10 4 3 1.000 120.199 -29.513 0.12776 12 C38 ca M 10 4 3 1.414 119.819 150.505 -0.11170 13 H82 ha E 12 10 4 1.001 120.000 -179.905 0.13068 14 C35 ca M 12 10 4 1.415 119.991 0.090 -0.10709 15 C30 c3 M 14 12 10 1.514 120.490 -179.808 -0.04284 16 H73 hc E 15 14 12 1.000 110.095 -152.838 0.06575 17 H74 hc E 15 14 12 1.000 109.414 -32.505 0.06463 18 C25 c3 M 15 14 12 1.536 108.844 87.121 0.09404 19 O31 oh S 18 15 14 1.433 109.893 74.172 -0.61405 20 H75 ho E 19 18 15 1.000 109.495 -58.925 0.42550 21 H70 h1 E 18 15 14 1.000 108.839 -44.642 0.06042 22 C21 c M 18 15 14 1.502 110.768 -165.040 0.63473 23 O26 o E 22 18 15 1.223 119.765 81.976 -0.59040 24 N16 n M 22 18 15 1.358 119.379 -98.519 -0.48287 25 H60 hn E 24 22 18 1.000 104.637 -55.444 0.31276 26 C9 c3 M 24 22 18 1.459 120.488 -179.095 0.01422 27 C15 c3 3 26 24 22 1.543 110.826 -119.157 0.00234 28 C20 ca S 27 26 24 1.522 110.067 168.455 -0.10472 29 C23 ca B 28 27 26 1.412 120.013 114.755 -0.10803 30 C28 ca B 29 28 27 1.413 120.156 -179.736 -0.12535 31 C34 ca B 30 29 28 1.411 120.019 0.053 -0.12853 32 C29 ca B 31 30 29 1.412 120.107 -0.105 -0.12389 33 C24 ca S 32 31 30 1.410 120.009 0.089 -0.11763 34 H69 ha E 33 32 31 1.000 119.882 179.964 0.13243 35 H72 ha E 32 31 30 1.000 119.999 -179.906 0.12580 36 H79 ha E 31 30 29 1.000 119.972 179.886 0.12233 37 H71 ha E 30 29 28 1.000 119.978 -179.963 0.12506 38 H68 ha E 29 28 27 1.000 119.981 0.279 0.13160 39 H58 hc E 27 26 24 1.000 109.490 47.932 0.06324 40 H59 hc E 27 26 24 1.000 109.526 -72.101 0.06376 41 H53 h1 E 26 24 22 1.000 108.239 -0.171 0.07492 42 C4 c M 26 24 22 1.517 108.415 118.520 0.66223 43 O10 o E 42 26 24 1.225 119.233 57.407 -0.58469 44 N1 n M 42 26 24 1.376 120.268 -122.849 -0.48652 45 C2 c3 M 44 42 26 1.498 126.153 0.302 0.12512 46 C6 c3 3 45 44 42 1.566 111.103 87.031 -0.06752 47 C12 c3 3 46 45 44 1.545 112.697 165.612 0.15268 48 C17 c3 3 47 46 45 1.553 108.521 -59.168 -0.11450 49 C11 c3 B 48 47 46 1.559 111.087 59.022 -0.05529 50 H54 hc E 49 48 47 1.000 108.365 71.564 0.04861 51 H55 hc E 49 48 47 1.000 104.494 -171.840 0.03471 52 H61 hc E 48 47 46 1.000 111.124 -178.805 0.04174 53 H62 hc E 48 47 46 1.000 106.079 -59.903 0.04056 54 O18 oh S 47 46 45 1.432 110.490 61.740 -0.60545 55 H63 ho E 54 47 46 1.000 109.524 -179.218 0.40481 56 H56 h1 E 47 46 45 1.000 109.464 -177.357 0.03516 57 H49 hc E 46 45 44 1.000 109.533 51.018 0.05125 58 H50 hc E 46 45 44 1.000 109.487 -68.976 0.07064 59 H46 h1 E 45 44 42 0.999 109.495 -30.756 0.07501 60 C5 c3 M 45 44 42 1.546 102.489 -150.746 -0.05527 61 H48 hc E 60 45 44 1.000 109.502 77.533 0.07272 62 C7 c3 M 60 45 44 1.548 100.288 -44.175 -0.07383 63 H51 hc E 62 60 45 1.000 112.763 160.019 0.04803 64 H52 hc E 62 60 45 1.000 113.462 -74.823 0.05548 65 C3 c3 M 62 60 45 1.544 101.886 42.769 0.05466 66 H47 h1 E 65 62 60 1.000 111.045 92.826 0.07607 67 C8 c M 65 62 60 1.505 109.526 -146.747 0.62456 68 O14 o E 67 65 62 1.215 119.400 86.147 -0.58119 69 N13 n M 67 65 62 1.355 119.705 -93.469 -0.49700 70 H57 hn E 69 67 65 1.001 109.506 59.439 0.26662 71 C19 c3 M 69 67 65 1.468 120.716 179.435 0.06406 72 H64 h1 E 71 69 67 1.000 109.479 7.075 0.06657 73 H65 h1 E 71 69 67 1.000 109.512 -112.945 0.02719 74 C22 c3 M 71 69 67 1.539 110.201 129.962 -0.00880 75 H66 hc E 74 71 69 1.000 109.490 155.760 0.05004 76 H67 hc E 74 71 69 1.000 109.490 35.723 0.05463 77 C27 c2 M 74 71 69 1.521 111.896 -82.500 -0.15710 78 C32 c3 M 77 74 71 1.504 123.738 158.038 0.30736 79 H76 h1 E 78 77 74 1.000 109.511 48.734 0.05284 80 H77 h1 E 78 77 74 1.000 109.503 -71.273 0.05180 81 N36 nh M 78 77 74 1.474 105.310 168.732 -0.79496 82 C40 c2 B 81 78 77 1.375 127.055 -163.185 0.82447 83 N43 nh B 82 81 78 1.375 120.042 -175.939 -0.90080 84 H86 hn E 83 82 81 1.000 109.481 -60.005 0.37106 85 H87 hn E 83 82 81 1.000 109.478 179.999 0.37877 86 N44 n2 S 82 81 78 1.304 120.176 4.231 -0.96473 87 H88 hn E 86 82 81 1.000 119.987 -179.990 0.39762 88 C37 c3 M 81 78 77 1.476 105.901 17.359 0.29120 89 H80 h1 E 88 81 78 1.000 111.714 101.120 0.06065 90 H81 h1 E 88 81 78 1.000 111.711 -135.926 0.03356 91 C33 c2 M 88 81 78 1.504 104.845 -17.411 -0.18022 92 H78 ha E 91 88 81 1.000 129.316 -168.740 0.14698 LOOP C35 C39 C24 C20 C3 N1 C5 C11 C33 C27 IMPROPER C42 C41 C45 H89 C45 C39 C42 H85 C35 C42 C39 H83 C38 C45 C41 H84 C35 C41 C38 H82 C30 C38 C35 C39 C25 N16 C21 O26 C15 C23 C20 C24 C20 C28 C23 H68 C23 C34 C28 H71 C28 C29 C34 H79 C34 C24 C29 H72 C20 C29 C24 H69 C9 N1 C4 O10 C3 N13 C8 O14 C33 C22 C27 C32 N44 N36 C40 N43 C27 C37 C33 H78 DONE STOP