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 1.522 111.1 .0 .00000 4 O8 o M 3 2 1 1.540 111.208 180.000 0.000000 5 C12 c M 4 3 2 1.215 75.711 59.036 0.000000 6 N7 n M 5 4 3 1.354 121.364 10.098 0.000000 7 H14 hn E 6 5 4 0.969 119.386 -0.076 0.000000 8 C11 c M 6 5 4 1.341 121.246 179.932 0.000000 9 O7 o E 8 6 5 1.219 117.934 179.978 0.000000 10 N6 nc M 8 6 5 1.330 124.102 -0.011 0.000000 11 C22 cd M 10 8 6 1.323 121.565 0.047 0.000000 12 C13 cd M 11 10 8 1.473 118.642 -0.078 0.000000 13 N8 nc M 12 11 10 1.308 120.461 179.984 0.000000 14 C14 ca M 13 12 11 1.339 120.707 0.009 0.000000 15 C15 ca M 14 13 12 1.409 119.809 179.992 0.000000 16 H15 ha E 15 14 13 1.079 120.012 0.025 0.000000 17 C16 ca M 15 14 13 1.361 119.908 -179.902 0.000000 18 C17 c3 3 17 15 14 1.507 119.603 179.990 0.000000 19 H16 hc E 18 17 15 1.091 109.462 89.918 0.000000 20 H17 hc E 18 17 15 1.090 109.526 -150.069 0.000000 21 H18 hc E 18 17 15 1.089 109.532 -30.006 0.000000 22 C18 ca M 17 15 14 1.390 120.796 0.189 0.000000 23 C19 c3 3 22 17 15 1.507 119.749 179.973 0.000000 24 H19 hc E 23 22 17 1.090 109.464 -90.363 0.000000 25 H20 hc E 23 22 17 1.090 109.395 29.613 0.000000 26 H21 hc E 23 22 17 1.090 109.522 149.586 0.000000 27 C20 ca M 22 17 15 1.378 120.610 -0.397 0.000000 28 H22 ha E 27 22 17 1.080 120.106 -179.879 0.000000 29 C21 ca M 27 22 17 1.393 119.851 0.372 0.000000 30 N9 na M 29 27 22 1.379 120.050 179.692 0.000000 31 C23 c3 M 30 29 27 1.464 120.751 0.199 0.000000 32 H23 h1 E 31 30 29 1.089 109.577 29.829 0.000000 33 H24 h1 E 31 30 29 1.089 109.465 149.875 0.000000 34 C24 c3 M 31 30 29 1.531 109.441 -90.159 0.000000 35 O9 oh S 34 31 30 1.429 109.427 -60.001 0.000000 36 H26 ho E 35 34 31 0.967 106.844 -59.979 0.000000 37 H25 h1 E 34 31 30 1.088 109.475 60.021 0.000000 38 C25 c3 M 34 31 30 1.530 109.457 -179.946 0.000000 39 O10 oh S 38 34 31 1.429 109.486 -60.023 0.000000 40 H28 ho E 39 38 34 0.967 106.788 -59.983 0.000000 41 H27 h1 E 38 34 31 1.090 109.523 59.954 0.000000 42 C26 c3 M 38 34 31 1.530 109.484 -179.988 0.000000 43 O11 oh S 42 38 34 1.429 109.403 -60.052 0.000000 44 H30 ho E 43 42 38 0.967 106.844 -59.998 0.000000 45 H29 h1 E 42 38 34 1.088 109.471 59.953 0.000000 46 C27 c3 M 42 38 34 1.529 109.515 -179.988 0.000000 47 H31 h1 E 46 42 38 1.090 109.442 -60.014 0.000000 48 H32 h1 E 46 42 38 1.090 109.517 59.927 0.000000 49 O12 os M 46 42 38 1.428 109.539 179.988 0.000000 50 P2 p5 M 49 46 42 1.609 106.860 179.985 0.000000 51 O13 o E 50 49 46 1.480 109.415 -60.026 0.000000 52 O14 oh S 50 49 46 1.609 109.471 59.959 0.000000 53 H33 ho E 52 50 49 0.967 106.814 60.019 0.000000 54 O15 os M 50 49 46 1.610 109.507 179.998 0.000000 55 P1 p5 M 54 50 49 1.609 106.864 -179.995 0.000000 56 O1 o E 55 54 50 1.480 109.473 59.935 0.000000 57 O2 oh S 55 54 50 1.611 109.402 -60.024 0.000000 58 H1 ho E 57 55 54 0.966 106.795 -60.066 0.000000 59 O3 os M 55 54 50 1.610 109.544 180.000 0.000000 60 C1 c3 M 59 55 54 1.428 106.828 179.973 0.000000 61 H2 h1 E 60 59 55 1.090 109.428 -60.049 0.000000 62 H3 h1 E 60 59 55 1.090 109.492 59.969 0.000000 63 C2 c3 M 60 59 55 1.530 109.472 -179.993 0.000000 64 C3 c3 3 63 60 59 1.541 109.912 179.704 0.000000 65 O5 oh S 64 63 60 1.429 110.825 119.817 0.000000 66 H6 ho E 65 64 63 0.967 106.844 176.204 0.000000 67 C4 c3 B 64 63 60 1.551 104.048 -121.440 0.000000 68 O6 oh S 67 64 63 1.429 110.907 -139.208 0.000000 69 H8 ho E 68 67 64 0.967 106.756 -67.273 0.000000 70 H7 h1 E 67 64 63 1.091 110.977 97.216 0.000000 71 H5 h1 E 64 63 60 1.090 110.428 -2.882 0.000000 72 H4 h1 E 63 60 59 1.090 109.863 -59.336 0.000000 73 O4 os M 63 60 59 1.437 109.904 61.704 0.000000 74 C5 c3 M 73 63 60 1.444 106.994 145.953 0.000000 75 H9 h2 E 74 73 63 1.089 110.590 78.440 0.000000 76 N1 na M 74 73 63 1.464 110.617 -158.705 0.000000 77 C6 cc M 76 74 73 1.363 126.313 28.518 0.000000 78 H10 h5 E 77 76 74 1.080 124.953 0.018 0.000000 79 N2 nd M 77 76 74 1.301 109.987 -179.968 0.000000 80 C7 ca M 79 77 76 1.354 109.455 -0.061 0.000000 81 C8 ca M 80 79 77 1.406 134.701 179.958 0.000000 82 N3 nh B 81 80 79 1.384 120.761 0.147 0.000000 83 H11 hn E 82 81 80 0.970 119.973 179.958 0.000000 84 H12 hn E 82 81 80 0.970 119.995 -0.033 0.000000 85 N4 nb M 81 80 79 1.329 118.445 -179.883 0.000000 86 C9 ca M 85 81 80 1.321 121.212 -0.041 0.000000 87 H13 h5 E 86 85 81 1.080 118.752 179.935 0.000000 88 N5 nb M 86 85 81 1.316 122.434 0.109 0.000000 89 C10 ca M 88 86 85 1.329 120.669 -0.353 0.000000 LOOP C13 C12 N9 C22 C21 C14 C5 C4 C10 N1 C10 C7 IMPROPER C13 N7 C12 O8 C12 C11 N7 H14 N7 N6 C11 O7 C13 N9 C22 N6 C12 C22 C13 N8 C15 C21 C14 N8 C14 C16 C15 H15 C17 C15 C16 C18 C19 C16 C18 C20 C18 C21 C20 H22 C14 C20 C21 N9 C23 C21 N9 C22 C5 C10 N1 C6 H10 N1 C6 N2 C8 C10 C7 N2 C7 N4 C8 N3 C8 H11 N3 H12 H13 N4 C9 N5 C7 N1 C10 N5 DONE STOP