0 0 2 This is a remark line molecule.res UNK 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 C3 c3 M 3 2 1 1.540 111.208 180.000 -0.07169 5 H4 hc E 4 3 2 1.112 74.028 -157.392 0.05977 6 H5 hc E 4 3 2 1.113 114.648 -52.756 0.05337 7 C2 c3 M 4 3 2 1.514 131.429 100.607 0.14476 8 H3 h1 E 7 4 3 1.111 109.408 32.941 0.08736 9 O1 oh S 7 4 3 1.422 107.663 154.989 -0.60106 10 H23 ho E 9 7 4 0.942 106.882 59.229 0.39817 11 C1 c3 M 7 4 3 1.530 110.437 -87.627 -0.12032 12 H1 hc E 11 7 4 1.111 109.429 -60.771 0.04226 13 H2 hc E 11 7 4 1.113 109.376 -179.420 0.05484 14 C6 c3 M 11 7 4 1.522 110.656 59.953 -0.06540 15 H6 hc E 14 11 7 1.114 109.416 179.720 0.04949 16 H7 hc E 14 11 7 1.113 109.475 59.548 0.04982 17 C5 c3 M 14 11 7 1.523 109.508 -60.356 -0.01048 18 C18 c3 3 17 14 11 1.523 109.452 -65.253 -0.09322 19 H24 hc E 18 17 14 1.113 110.011 -60.003 0.04131 20 H25 hc E 18 17 14 1.113 109.979 179.958 0.04222 21 H26 hc E 18 17 14 1.113 110.024 60.061 0.03428 22 C4 c2 M 17 14 11 1.497 109.409 54.773 -0.11190 23 C7 c2 M 22 17 14 1.337 121.373 127.770 -0.16976 24 H8 ha E 23 22 17 1.100 126.157 -160.030 0.12139 25 C8 c3 M 23 22 17 1.532 125.227 19.257 -0.04759 26 H9 hc E 25 23 22 1.113 109.455 -120.184 0.05008 27 H10 hc E 25 23 22 1.113 109.405 118.453 0.05594 28 C9 c3 M 25 23 22 1.522 108.493 -0.779 -0.07186 29 H11 hc E 28 25 23 1.113 109.470 77.796 0.06452 30 C10 c3 M 28 25 23 1.523 109.494 -42.088 -0.04119 31 H12 hc E 30 28 25 1.113 109.401 -49.611 0.05744 32 C14 c3 M 30 28 25 1.523 109.518 -169.633 -0.10609 33 H16 hc E 32 30 28 1.112 109.400 -76.945 0.04219 34 H17 hc E 32 30 28 1.111 109.445 176.358 0.02202 35 C13 c3 M 32 30 28 1.676 118.914 49.728 -0.07394 36 H14 hc E 35 32 30 1.113 109.365 59.022 0.05567 37 H15 hc E 35 32 30 1.113 109.401 -169.303 0.07260 38 C12 c3 M 35 32 30 1.523 98.578 -55.157 -0.06974 39 C19 c3 3 38 35 32 1.523 109.505 -56.365 -0.09888 40 H27 hc E 39 38 35 1.113 110.013 -59.983 0.03665 41 H28 hc E 39 38 35 1.113 110.044 180.000 0.03482 42 H29 hc E 39 38 35 1.113 109.958 60.053 0.05269 43 C11 c3 M 38 35 32 1.522 109.523 63.677 -0.05841 44 H13 hc E 43 38 35 1.113 109.419 43.886 0.05850 45 C15 c3 M 43 38 35 1.523 104.554 166.911 -0.08535 46 H18 hc E 45 43 38 1.114 109.372 -151.021 0.04489 47 H19 hc E 45 43 38 1.113 109.421 83.023 0.05069 48 C16 c3 M 45 43 38 1.522 104.423 -34.078 -0.09736 49 H20 hc E 48 45 43 1.113 109.477 -110.110 0.04417 50 H21 hc E 48 45 43 1.114 109.415 126.275 0.04918 51 C17 c3 M 48 45 43 1.719 106.548 8.140 -0.06052 52 H22 hc E 51 48 45 1.114 109.372 -93.801 0.06917 53 C20 c3 M 51 48 45 1.523 109.592 133.768 -0.05641 54 C21 c3 3 53 51 48 1.523 109.551 -166.138 -0.10663 55 H31 hc E 54 53 51 1.112 110.026 179.899 0.03252 56 H32 hc E 54 53 51 1.113 109.935 59.903 0.04953 57 H33 hc E 54 53 51 1.113 110.035 -59.910 0.03510 58 H30 hc E 53 51 48 1.113 109.340 -46.291 0.05875 59 C22 c3 M 53 51 48 1.523 109.552 73.715 -0.07651 60 H34 hc E 59 53 51 1.112 109.489 -179.870 0.03947 61 H35 hc E 59 53 51 1.114 109.395 59.908 0.04166 62 C23 c3 M 59 53 51 1.523 109.543 -59.910 -0.10538 63 H36 hc E 62 59 53 1.114 109.365 59.995 0.06765 64 H37 hc E 62 59 53 1.113 109.374 -60.116 0.04000 65 C24 c3 M 62 59 53 1.523 109.554 179.936 -0.07881 66 H38 hc E 65 62 59 1.113 109.338 60.034 0.03970 67 H39 hc E 65 62 59 1.113 109.383 -60.050 0.04194 68 C25 c3 M 65 62 59 1.522 109.528 179.991 -0.07273 69 C27 c3 3 68 65 62 1.524 109.557 59.905 -0.09385 70 H44 hc E 69 68 65 1.112 110.036 179.981 0.03202 71 H45 hc E 69 68 65 1.113 109.945 59.946 0.03384 72 H46 hc E 69 68 65 1.114 109.934 -59.854 0.03578 73 H40 hc E 68 65 62 1.115 109.404 -60.107 0.04873 74 C26 c3 M 68 65 62 1.524 109.532 -179.945 -0.09072 75 H41 hc E 74 68 65 1.112 109.993 -179.963 0.03273 76 H42 hc E 74 68 65 1.112 109.990 59.880 0.03250 77 H43 hc E 74 68 65 1.113 109.955 -59.953 0.03359 LOOP C4 C3 C10 C5 C11 C9 C17 C12 IMPROPER C7 C5 C4 C3 C4 C8 C7 H8 DONE STOP