0 0 2 This is a remark line molecule.res MOL 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 1.523 111.21 .0 .00000 4 C2 c3 M 3 2 1 1.540 111.208 -180.000 -0.460169 5 H1 hc E 4 3 2 1.093 72.972 92.304 0.153092 6 H2 hc E 4 3 2 1.095 90.105 -17.326 0.153092 7 H3 hc E 4 3 2 1.092 160.217 -173.010 0.153092 8 C1 c3 M 4 3 2 1.530 55.399 -133.810 0.366849 9 C3 c3 3 8 4 3 1.534 111.367 130.745 -0.460169 10 H4 hc E 9 8 4 1.094 111.625 -178.325 0.153092 11 H5 hc E 9 8 4 1.092 108.908 62.581 0.153092 12 H6 hc E 9 8 4 1.095 111.556 -56.306 0.153092 13 C4 c3 3 8 4 3 1.531 112.333 -104.171 -0.460169 14 H7 hc E 13 8 4 1.093 111.526 176.082 0.153092 15 H8 hc E 13 8 4 1.093 112.741 53.300 0.153092 16 H9 hc E 13 8 4 1.093 108.377 -65.196 0.153092 17 N1 n4 M 8 4 3 1.546 108.325 15.365 -0.072751 18 H10 hn E 17 8 4 1.041 110.173 -178.447 0.252231 19 H11 hn E 17 8 4 1.023 108.121 66.552 0.252231 20 C5 c3 M 17 8 4 1.495 119.219 -58.694 -0.298517 21 H12 hx E 20 17 8 1.090 109.727 -16.701 0.154899 22 H13 hx E 20 17 8 1.089 109.906 102.753 0.154899 23 C6 c M 20 17 8 1.538 106.651 -135.171 0.517051 24 O1 o E 23 20 17 1.228 119.474 9.587 -0.460443 25 N2 n M 23 20 17 1.356 115.358 -170.757 -0.409494 26 H14 hn E 25 23 20 1.015 117.885 -5.423 0.311114 27 C7 ca M 25 23 20 1.436 122.962 -172.657 0.023381 28 C8 ca M 27 25 23 1.392 120.762 67.696 -0.228999 29 H15 ha E 28 27 25 1.084 118.259 0.270 0.153499 30 C9 ca M 28 27 25 1.398 121.037 -179.455 0.161795 31 N3 nh B 30 28 27 1.426 121.961 177.990 -0.135289 32 C10 c3 3 31 30 28 1.459 116.172 -25.595 -0.405151 33 H16 h1 E 32 31 30 1.094 108.694 -166.810 0.151796 34 H17 h1 E 32 31 30 1.104 113.786 73.685 0.151796 35 H18 h1 E 32 31 30 1.092 110.051 -48.265 0.151796 36 C11 c3 3 31 30 28 1.467 114.457 106.483 -0.405151 37 H19 h1 E 36 31 30 1.103 112.337 -71.842 0.151796 38 H20 h1 E 36 31 30 1.095 109.280 168.061 0.151796 39 H21 h1 E 36 31 30 1.091 110.647 49.105 0.151796 40 C12 ca M 30 28 27 1.414 118.325 -0.341 -0.034050 41 C13 c3 M 40 30 28 1.507 120.868 174.785 -0.003853 42 H22 hc E 41 40 30 1.094 108.813 -20.049 0.058808 43 H23 hc E 41 40 30 1.100 110.966 97.413 0.058808 44 C14 c3 M 41 40 30 1.537 110.891 -141.461 0.039626 45 H24 hc E 44 41 40 1.101 107.030 60.367 0.047521 46 C15 c3 M 44 41 40 1.527 110.990 177.960 -0.181179 47 H25 hc E 46 44 41 1.095 109.597 -64.148 0.077317 48 H26 hc E 46 44 41 1.097 109.852 53.451 0.077317 49 C16 c3 M 46 44 41 1.537 110.267 174.795 0.042524 50 H27 hc E 49 46 44 1.099 106.709 52.795 0.024033 51 C17 c3 M 49 46 44 1.528 109.321 170.332 -0.176736 52 H28 hx E 51 49 46 1.090 107.817 -38.520 0.098169 53 N4 n4 3 51 49 46 1.549 114.138 -152.212 0.008544 54 H29 hn E 53 51 49 1.025 105.922 27.529 0.284674 55 C18 c3 3 53 51 49 1.507 116.288 -90.449 -0.385936 56 H30 hx E 55 53 51 1.088 108.600 -64.504 0.185305 57 H31 hx E 55 53 51 1.089 107.310 176.389 0.185305 58 H32 hx E 55 53 51 1.086 108.591 56.964 0.185305 59 C19 c3 3 53 51 49 1.506 110.328 143.078 -0.385936 60 H33 hx E 59 53 51 1.089 108.540 179.342 0.185305 61 H34 hx E 59 53 51 1.088 107.604 58.764 0.185305 62 H35 hx E 59 53 51 1.089 108.617 -60.774 0.185305 63 C20 c2 M 51 49 46 1.544 115.708 79.396 0.507589 64 O2 o E 63 51 49 1.239 114.879 -151.138 -0.475003 65 C21 ce M 63 51 49 1.440 118.218 30.708 -0.430367 66 C22 c B 65 63 51 1.505 117.746 169.196 0.663664 67 O3 o E 66 65 63 1.235 122.970 -16.856 -0.530486 68 N5 n B 66 65 63 1.370 116.487 161.361 -0.824201 69 H36 hn E 68 66 65 1.011 114.727 168.177 0.360301 70 H37 hn E 68 66 65 1.015 117.136 23.003 0.360301 71 C23 c M 65 63 51 1.420 121.395 -5.416 0.407764 72 O4 o E 71 65 63 1.267 124.180 172.441 -0.501369 73 C24 c3 M 71 65 63 1.562 122.300 -4.756 0.078294 74 O5 oh S 73 71 65 1.443 102.345 109.205 -0.559932 75 H38 ho E 74 73 71 0.970 108.250 170.389 0.389671 76 C25 c2 M 73 71 65 1.548 109.565 -137.452 0.300612 77 O6 oh S 76 73 71 1.337 112.978 -56.764 -0.461530 78 H39 ho E 77 76 73 1.003 104.489 25.343 0.398457 79 C26 ce M 76 73 71 1.368 123.831 128.180 -0.395916 80 C27 c M 79 76 73 1.480 121.833 170.273 0.640719 81 O7 o E 80 79 76 1.232 123.577 0.688 -0.452846 82 C28 ca M 80 79 76 1.507 116.421 -179.131 -0.262880 83 C29 ca M 82 80 79 1.415 120.689 153.631 0.286838 84 O8 oh M 83 82 80 1.357 120.722 -4.922 -0.456792 85 H40 ho E 84 83 82 0.972 107.629 -171.632 0.355383 LOOP C29 C7 C28 C12 C26 C14 C24 C16 IMPROPER C5 N2 C6 O1 C6 C7 N2 H14 C8 C29 C7 N2 C7 C9 C8 H15 C8 C12 C9 N3 C10 C11 N3 C9 C13 C9 C12 C28 C17 C21 C20 O2 C20 C22 C21 C23 C21 N5 C22 O3 C22 H36 N5 H37 C24 C21 C23 O4 C24 C26 C25 O6 C25 C14 C26 C27 C28 C26 C27 O7 C27 C12 C28 C29 C7 C28 C29 O8 DONE STOP