methane 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.36643 5 H1 hc E 4 3 2 1.084 70.544 59.998 0.09159 6 H2 hc E 4 3 2 1.084 180.000 90.000 0.09157 7 H3 hc E 4 3 2 1.084 70.545 -180.000 0.09163 8 H4 hc E 4 3 2 1.084 70.544 -59.998 0.09165 LOOP IMPROPER DONE STOP propane 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.20089 5 H1 hc E 4 3 2 1.086 72.250 -64.079 0.03617 6 H2 hc E 4 3 2 1.086 180.000 90.000 0.04393 7 H3 hc E 4 3 2 1.086 72.366 -180.000 0.04404 8 C2 c3 M 4 3 2 1.528 68.862 58.105 0.23296 9 H4 hc E 8 4 3 1.087 109.420 -1.851 -0.03982 10 H5 hc E 8 4 3 1.087 109.418 -117.969 -0.03979 11 C3 c3 M 8 4 3 1.529 112.741 120.079 -0.20007 12 H6 hc E 11 8 4 1.086 111.287 179.971 0.03602 13 H7 hc E 11 8 4 1.087 111.084 59.953 0.04376 14 H8 hc E 11 8 4 1.086 111.111 -59.928 0.04370 LOOP IMPROPER DONE STOP 2-methyl propane 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.32070 5 H1 hc E 4 3 2 1.086 72.199 -64.079 0.06579 6 H2 hc E 4 3 2 1.086 180.000 90.000 0.06579 7 H3 hc E 4 3 2 1.088 72.281 -180.000 0.07203 8 C2 c3 M 4 3 2 1.531 68.739 58.182 0.39771 9 H4 hc E 8 4 3 1.088 107.913 -119.918 -0.04665 10 C4 c3 3 8 4 3 1.531 111.007 -1.861 -0.32097 11 H8 hc E 10 8 4 1.085 111.260 -178.092 0.06580 12 H9 hc E 10 8 4 1.086 111.251 -57.929 0.06587 13 H10 hc E 10 8 4 1.087 110.984 61.952 0.07221 14 C3 c3 M 8 4 3 1.531 111.021 122.074 -0.32011 15 H5 hc E 14 8 4 1.086 111.292 178.143 0.06564 16 H6 hc E 14 8 4 1.086 111.244 57.904 0.06565 17 H7 hc E 14 8 4 1.088 110.940 -61.915 0.07193 LOOP IMPROPER DONE STOP 2,2-dimethyl propane 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.33409 5 H1 hc E 4 3 2 1.087 72.264 -63.980 0.06681 6 H2 hc E 4 3 2 1.087 180.000 90.000 0.06689 7 H3 hc E 4 3 2 1.087 72.265 -180.000 0.06679 8 C2 c3 M 4 3 2 1.535 68.846 57.986 0.53445 9 C4 c3 3 8 4 3 1.535 109.475 0.008 -0.33299 10 H7 hc E 9 8 4 1.087 111.173 -179.990 0.06653 11 H8 hc E 9 8 4 1.086 111.144 -60.037 0.06672 12 H9 hc E 9 8 4 1.087 111.150 59.992 0.06649 13 C5 c3 3 8 4 3 1.535 109.486 -120.003 -0.33653 14 H10 hc E 13 8 4 1.086 111.153 -179.994 0.06745 15 H11 hc E 13 8 4 1.086 111.156 59.985 0.06748 16 H12 hc E 13 8 4 1.086 111.160 -59.999 0.06750 17 C3 c3 M 8 4 3 1.535 109.449 119.978 -0.33424 18 H4 hc E 17 8 4 1.087 111.137 179.983 0.06686 19 H5 hc E 17 8 4 1.086 111.136 60.018 0.06698 20 H6 hc E 17 8 4 1.086 111.179 -59.967 0.06690 LOOP IMPROPER DONE STOP n-butane 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.22373 5 H1 hc E 4 3 2 1.085 72.293 -64.129 0.05406 6 H2 hc E 4 3 2 1.086 180.000 90.000 0.04412 7 H3 hc E 4 3 2 1.086 72.366 -180.000 0.04419 8 C2 c3 M 4 3 2 1.529 68.830 58.016 0.12684 9 H4 hc E 8 4 3 1.088 109.349 -1.987 -0.02313 10 H5 hc E 8 4 3 1.088 109.351 -117.925 -0.02297 11 C3 c3 M 8 4 3 1.530 113.044 120.045 0.13058 12 H6 hc E 11 8 4 1.088 109.270 57.928 -0.02361 13 H7 hc E 11 8 4 1.088 109.268 -57.927 -0.02353 14 C4 c3 M 11 8 4 1.528 113.021 180.000 -0.22853 15 H8 hc E 14 11 8 1.086 111.277 -179.992 0.05504 16 H9 hc E 14 11 8 1.086 111.181 59.963 0.04534 17 H10 hc E 14 11 8 1.086 111.193 -59.951 0.04534 LOOP IMPROPER DONE STOP 2,2-dimethylbutane 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.39140 5 H1 hc E 4 3 2 1.086 72.257 -64.029 0.09100 6 H2 hc E 4 3 2 1.087 180.000 90.000 0.07296 7 H3 hc E 4 3 2 1.087 72.265 -180.000 0.07293 8 C2 c3 M 4 3 2 1.537 68.791 57.918 0.45706 9 C5 c3 3 8 4 3 1.536 108.741 -0.517 -0.31509 10 H9 hc E 9 8 4 1.086 110.626 -56.668 0.06309 11 H10 hc E 9 8 4 1.085 111.947 -176.400 0.06244 12 H11 hc E 9 8 4 1.087 111.129 62.895 0.06171 13 C6 c3 3 8 4 3 1.537 108.712 -119.554 -0.31728 14 H12 hc E 13 8 4 1.086 110.654 56.698 0.06344 15 H13 hc E 13 8 4 1.085 111.907 176.425 0.06302 16 H14 hc E 13 8 4 1.087 111.170 -62.876 0.06240 17 C3 c3 M 8 4 3 1.546 107.884 120.002 0.06669 18 H4 hc E 17 8 4 1.088 108.160 57.139 -0.02357 19 H5 hc E 17 8 4 1.089 108.126 -57.182 -0.02354 20 C4 c3 M 17 8 4 1.530 117.131 -179.991 -0.17287 21 H6 hc E 20 17 8 1.085 109.924 179.964 0.04304 22 H7 hc E 20 17 8 1.085 112.138 60.720 0.03198 23 H8 hc E 20 17 8 1.085 112.107 -60.808 0.03198 LOOP IMPROPER DONE STOP cyclopentane 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 C1 c3 M 3 2 1 1.540 111.208 180.000 0.01446 5 H1 hc E 4 3 2 1.087 72.609 -58.317 0.00488 6 H2 hc E 4 3 2 1.085 180.000 90.000 -0.01640 7 C2 c3 M 4 3 2 1.535 67.110 -180.000 0.01220 8 H3 hc E 7 4 3 1.087 109.448 -141.699 0.00063 9 H4 hc E 7 4 3 1.085 112.712 99.485 -0.01146 10 C3 c3 M 7 4 3 1.550 105.277 -23.529 -0.00592 11 H5 hc E 10 7 4 1.084 111.291 107.728 -0.00126 12 H6 hc E 10 7 4 1.084 110.863 -133.751 -0.00128 13 C4 c3 M 10 7 4 1.549 105.980 -12.819 0.01143 14 H7 hc E 13 10 7 1.086 110.073 105.048 0.00085 15 H8 hc E 13 10 7 1.085 112.528 -135.848 -0.01132 16 C5 c3 M 13 10 7 1.535 105.274 -12.779 0.01466 17 H9 hc E 16 13 10 1.088 110.202 -83.517 0.00491 18 H10 hc E 16 13 10 1.086 112.892 156.475 -0.01637 LOOP C5 C1 IMPROPER DONE STOP n-pentane 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.15761 5 H1 hc E 4 3 2 1.085 72.300 -64.079 0.03568 6 H2 hc E 4 3 2 1.086 180.000 90.000 0.03065 7 H3 hc E 4 3 2 1.086 72.366 -180.000 0.03069 8 C2 c3 M 4 3 2 1.528 68.870 58.071 0.13198 9 H4 hc E 8 4 3 1.088 109.307 -1.985 -0.02942 10 H5 hc E 8 4 3 1.088 109.324 -117.884 -0.02941 11 C3 c3 M 8 4 3 1.529 113.064 120.037 -0.02831 12 H6 hc E 11 8 4 1.089 109.247 57.889 0.00162 13 H7 hc E 11 8 4 1.089 109.292 -57.815 0.00165 14 C4 c3 M 11 8 4 1.529 113.391 179.989 0.13186 15 H8 hc E 14 11 8 1.088 109.305 58.003 -0.02950 16 H9 hc E 14 11 8 1.087 109.340 -57.933 -0.02930 17 C5 c3 M 14 11 8 1.529 113.044 -179.980 -0.15787 18 H10 hc E 17 14 11 1.086 111.321 -179.961 0.03587 19 H11 hc E 17 14 11 1.087 111.154 59.961 0.03072 20 H12 hc E 17 14 11 1.087 111.161 -59.899 0.03071 LOOP IMPROPER DONE STOP 2-methylpentane 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.32050 5 H1 hc E 4 3 2 1.086 72.250 -64.079 0.07439 6 H2 hc E 4 3 2 1.086 180.000 90.000 0.06588 7 H3 hc E 4 3 2 1.088 72.281 -180.000 0.07027 8 C2 c3 M 4 3 2 1.532 68.641 58.148 0.28926 9 H4 hc E 8 4 3 1.090 107.700 -120.082 -0.02516 10 C6 c3 3 8 4 3 1.532 110.286 -2.577 -0.29510 11 H12 hc E 10 8 4 1.086 110.837 -54.489 0.06679 12 H13 hc E 10 8 4 1.085 112.168 -174.544 0.05141 13 H14 hc E 10 8 4 1.088 110.842 64.891 0.07211 14 C3 c3 M 8 4 3 1.537 110.326 122.570 -0.15373 15 H5 hc E 14 8 4 1.088 108.364 50.887 0.02791 16 H6 hc E 14 8 4 1.089 109.045 -64.106 0.03247 17 C4 c3 M 14 8 4 1.532 115.387 172.497 0.16292 18 H7 hc E 17 14 8 1.086 110.150 63.186 -0.01616 19 H8 hc E 17 14 8 1.088 109.315 -53.349 -0.03105 20 C5 c3 M 17 14 8 1.528 112.511 -175.011 -0.20429 21 H9 hc E 20 17 14 1.087 111.237 -179.689 0.04239 22 H10 hc E 20 17 14 1.086 111.268 60.201 0.04706 23 H11 hc E 20 17 14 1.086 111.149 -59.740 0.04314 LOOP IMPROPER DONE STOP 3-methyl pentane 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.10742 5 H1 hc E 4 3 2 1.085 72.689 -64.325 0.02921 6 H2 hc E 4 3 2 1.084 180.000 90.000 0.02550 7 H3 hc E 4 3 2 1.087 72.215 -180.000 0.01759 8 C2 c3 M 4 3 2 1.530 67.719 57.287 0.01974 9 H4 hc E 8 4 3 1.088 108.342 -7.512 -0.01142 10 H5 hc E 8 4 3 1.089 109.366 -122.801 -0.00780 11 C3 c3 M 8 4 3 1.538 115.160 113.999 0.16821 12 H6 hc E 11 8 4 1.091 107.574 -55.063 -0.01239 13 C6 c3 3 11 8 4 1.533 111.889 63.333 -0.25792 14 H12 hc E 13 11 8 1.084 111.672 -178.059 0.05521 15 H13 hc E 13 11 8 1.084 111.677 -58.311 0.05521 16 H14 hc E 13 11 8 1.088 110.788 61.863 0.06158 17 C4 c3 M 11 8 4 1.539 109.804 -171.850 0.01733 18 H7 hc E 17 11 8 1.088 108.366 50.340 -0.01040 19 H8 hc E 17 11 8 1.088 109.085 -64.771 -0.00679 20 C5 c3 M 17 11 8 1.530 115.175 171.784 -0.11139 21 H9 hc E 20 17 11 1.086 110.554 -174.216 0.03039 22 H10 hc E 20 17 11 1.085 112.282 66.058 0.02679 23 H11 hc E 20 17 11 1.087 111.149 -54.740 0.01877 LOOP IMPROPER DONE STOP 2,4-dimethyl pentane 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.32920 5 H1 hc E 4 3 2 1.086 72.250 -64.079 0.07042 6 H2 hc E 4 3 2 1.086 180.000 90.000 0.06607 7 H3 hc E 4 3 2 1.088 72.281 -180.000 0.07559 8 C2 c3 M 4 3 2 1.532 68.644 58.058 0.36324 9 H4 hc E 8 4 3 1.088 107.310 -119.331 -0.03527 10 C7 c3 3 8 4 3 1.532 110.304 -1.914 -0.31525 11 H14 hc E 10 8 4 1.084 112.161 -174.006 0.06222 12 H15 hc E 10 8 4 1.087 110.874 65.452 0.06959 13 H16 hc E 10 8 4 1.086 110.750 -53.946 0.06640 14 C3 c3 M 8 4 3 1.538 109.809 122.831 -0.30286 15 H5 hc E 14 8 4 1.090 108.278 54.326 0.05796 16 H6 hc E 14 8 4 1.090 108.080 -59.998 0.05772 17 C4 c3 M 14 8 4 1.537 117.502 177.104 0.36284 18 H7 hc E 17 14 8 1.087 108.673 60.063 -0.03404 19 C6 c3 3 17 14 8 1.532 109.834 177.150 -0.33461 20 H11 hc E 19 17 14 1.086 111.193 -177.326 0.07204 21 H12 hc E 19 17 14 1.087 111.319 -57.179 0.06749 22 H13 hc E 19 17 14 1.087 111.078 62.784 0.07721 23 C5 c3 M 17 14 8 1.533 112.696 -59.560 -0.32033 24 H8 hc E 23 17 14 1.086 110.799 -177.037 0.06779 25 H9 hc E 23 17 14 1.084 112.154 62.902 0.06390 26 H10 hc E 23 17 14 1.088 110.889 -57.589 0.07108 LOOP IMPROPER DONE STOP 2,2,4-trimethyl pentane 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.33921 5 H1 hc E 4 3 2 1.087 72.271 -64.054 0.07001 6 H2 hc E 4 3 2 1.086 180.000 90.000 0.06507 7 H3 hc E 4 3 2 1.087 72.265 -180.000 0.06716 8 C2 c3 M 4 3 2 1.538 68.806 57.851 0.52955 9 C7 c3 3 8 4 3 1.537 108.409 -1.469 -0.36128 10 H13 hc E 9 8 4 1.086 111.086 60.441 0.07114 11 H14 hc E 9 8 4 1.087 110.622 -59.027 0.07329 12 H15 hc E 9 8 4 1.085 112.161 -178.848 0.07163 13 C8 c3 3 8 4 3 1.536 108.598 -120.174 -0.32546 14 H16 hc E 13 8 4 1.086 110.413 57.618 0.06203 15 H17 hc E 13 8 4 1.084 111.936 177.188 0.06301 16 H18 hc E 13 8 4 1.086 111.268 -61.803 0.06521 17 C3 c3 M 8 4 3 1.548 107.718 118.178 -0.30345 18 H4 hc E 17 8 4 1.088 108.388 51.649 0.04501 19 H5 hc E 17 8 4 1.087 106.703 -61.512 0.04653 20 C4 c3 M 17 8 4 1.549 118.129 175.625 0.40129 21 H6 hc E 20 17 8 1.086 109.212 20.472 -0.05231 22 C6 c3 3 20 17 8 1.533 110.732 138.271 -0.32742 23 H10 hc E 22 20 17 1.087 111.257 179.359 0.06735 24 H11 hc E 22 20 17 1.085 111.276 -60.398 0.06280 25 H12 hc E 22 20 17 1.087 110.940 59.536 0.07323 26 C5 c3 M 20 17 8 1.534 112.149 -98.751 -0.32360 27 H7 hc E 26 20 17 1.087 110.931 177.101 0.06431 28 H8 hc E 26 20 17 1.083 112.156 56.606 0.06359 29 H9 hc E 26 20 17 1.087 110.595 -63.604 0.07054 LOOP IMPROPER DONE STOP methylcyclopentane 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 C6 c3 M 3 2 1 1.540 111.208 180.000 -0.41009 5 H10 hc E 4 3 2 1.087 106.791 -169.759 0.08808 6 H11 hc E 4 3 2 1.087 104.983 76.056 0.08973 7 H12 hc E 4 3 2 1.086 3.565 -62.676 0.09015 8 C1 c3 M 4 3 2 1.525 114.734 -46.404 0.26839 9 H1 hc E 8 4 3 1.090 108.583 58.920 -0.02635 10 C2 c3 M 8 4 3 1.534 114.734 180.000 -0.05153 11 H2 hc E 10 8 4 1.089 109.034 46.404 0.01401 12 H3 hc E 10 8 4 1.086 112.930 -72.545 -0.00107 13 C3 c3 M 10 8 4 1.540 104.707 164.346 -0.02729 14 H4 hc E 13 10 8 1.085 110.373 95.018 0.00532 15 H5 hc E 13 10 8 1.084 111.770 -146.469 0.01009 16 C4 c3 M 13 10 8 1.554 105.706 -24.210 -0.02233 17 H6 hc E 16 13 10 1.085 110.283 118.569 0.00463 18 H7 hc E 16 13 10 1.084 112.212 -122.677 0.00893 19 C5 c3 M 16 13 10 1.540 105.647 -0.535 -0.05478 20 H8 hc E 19 16 13 1.089 110.216 -92.042 0.01467 21 H9 hc E 19 16 13 1.086 112.805 148.332 -0.00054 LOOP C5 C1 IMPROPER DONE STOP n-hexane 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.20554 5 H1 hc E 4 3 2 1.085 72.300 -64.079 0.04234 6 H2 hc E 4 3 2 1.086 180.000 90.000 0.04152 7 H3 hc E 4 3 2 1.086 72.366 -180.000 0.04161 8 C2 c3 M 4 3 2 1.528 68.870 58.071 0.19299 9 H4 hc E 8 4 3 1.088 109.307 -1.985 -0.03956 10 H5 hc E 8 4 3 1.088 109.324 -117.884 -0.03950 11 C3 c3 M 8 4 3 1.529 113.064 120.037 -0.02009 12 H6 hc E 11 8 4 1.089 109.199 57.866 -0.00618 13 H7 hc E 11 8 4 1.089 109.245 -57.792 -0.00625 14 C4 c3 M 11 8 4 1.529 113.391 179.989 -0.02780 15 H8 hc E 14 11 8 1.089 109.289 57.928 -0.00487 16 H9 hc E 14 11 8 1.089 109.339 -57.833 -0.00480 17 C5 c3 M 14 11 8 1.529 113.391 180.000 0.19903 18 H10 hc E 17 14 11 1.088 109.323 57.998 -0.04070 19 H11 hc E 17 14 11 1.088 109.358 -57.929 -0.04069 20 C6 c3 M 17 14 11 1.528 113.064 -179.989 -0.20915 21 H12 hc E 20 17 14 1.085 111.301 179.999 0.04290 22 H13 hc E 20 17 14 1.087 111.130 59.963 0.04238 23 H14 hc E 20 17 14 1.086 111.157 -59.893 0.04238 LOOP IMPROPER DONE STOP cyclohexane 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 C1 c3 M 3 2 1 1.540 111.208 180.000 0.00327 5 H1 hc E 4 3 2 1.089 73.409 61.692 0.00359 6 H2 hc E 4 3 2 1.087 180.000 90.000 -0.00645 7 C2 c3 M 4 3 2 1.532 69.873 -180.000 0.00256 8 H3 hc E 7 4 3 1.089 109.199 123.372 0.00376 9 H4 hc E 7 4 3 1.087 110.181 -119.861 -0.00652 10 C3 c3 M 7 4 3 1.533 111.453 2.652 0.00310 11 H5 hc E 10 7 4 1.088 109.213 -65.960 0.00375 12 H6 hc E 10 7 4 1.087 110.107 177.293 -0.00644 13 C4 c3 M 10 7 4 1.532 111.425 54.799 0.00172 14 H7 hc E 13 10 7 1.089 109.236 65.926 0.00396 15 H8 hc E 13 10 7 1.087 110.122 -177.336 -0.00619 16 C5 c3 M 13 10 7 1.532 111.466 -54.814 0.00301 17 H9 hc E 16 13 10 1.089 109.206 -65.894 0.00373 18 H10 hc E 16 13 10 1.087 110.144 177.314 -0.00633 19 C6 c3 M 16 13 10 1.533 111.403 54.823 0.00170 20 H11 hc E 19 16 13 1.088 109.229 65.971 0.00396 21 H12 hc E 19 16 13 1.087 110.069 -177.295 -0.00619 LOOP C6 C1 IMPROPER DONE STOP methylcyclohexane 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 C7 c3 M 3 2 1 1.540 111.208 180.000 -0.38420 5 H12 hc E 4 3 2 1.087 106.080 -178.957 0.08046 6 H13 hc E 4 3 2 1.087 109.063 65.256 0.08550 7 H14 hc E 4 3 2 1.087 1.753 21.161 0.08578 8 C1 c3 M 4 3 2 1.529 111.561 -57.986 0.26126 9 H1 hc E 8 4 3 1.091 107.899 61.933 -0.02407 10 C2 c3 M 8 4 3 1.535 111.561 180.000 -0.09004 11 H2 hc E 10 8 4 1.090 108.950 57.986 0.02250 12 H3 hc E 10 8 4 1.087 109.838 -58.303 0.01152 13 C3 c3 M 10 8 4 1.532 112.170 179.054 0.00688 14 H4 hc E 13 10 8 1.089 109.217 65.747 -0.00122 15 H5 hc E 13 10 8 1.087 110.042 -177.683 0.00159 16 C4 c3 M 13 10 8 1.530 111.513 -55.078 -0.01019 17 H6 hc E 16 13 10 1.089 109.224 -66.074 0.00549 18 H7 hc E 16 13 10 1.087 110.245 177.110 -0.00198 19 C5 c3 M 16 13 10 1.531 111.228 54.516 0.00764 20 H8 hc E 19 16 13 1.090 109.184 66.314 -0.00117 21 H9 hc E 19 16 13 1.087 110.166 -177.014 0.00148 22 C6 c3 M 19 16 13 1.531 111.523 -54.520 -0.09211 23 H10 hc E 22 19 16 1.090 109.210 -65.836 0.02283 24 H11 hc E 22 19 16 1.087 110.002 177.623 0.01205 LOOP C6 C1 IMPROPER DONE STOP cis-1,2-dimethylcyclohexane 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 C7 c3 M 3 2 1 1.540 111.208 180.000 -0.33993 5 H11 hc E 4 3 2 1.088 70.672 5.311 0.06509 6 H12 hc E 4 3 2 1.084 77.094 119.745 0.07767 7 H13 hc E 4 3 2 1.086 175.512 -61.927 0.07493 8 C2 c3 M 4 3 2 1.532 66.946 -118.837 0.20489 9 H2 hc E 8 4 3 1.091 107.822 -118.615 -0.02574 10 C1 c3 M 8 4 3 1.544 113.054 -0.000 0.20578 11 H1 hc E 10 8 4 1.091 107.387 60.282 -0.02585 12 C8 c3 3 10 8 4 1.532 113.058 -58.567 -0.33795 13 H14 hc E 12 10 8 1.088 110.971 -56.672 0.06465 14 H15 hc E 12 10 8 1.084 112.322 64.078 0.07710 15 H16 hc E 12 10 8 1.086 110.591 -175.993 0.07429 16 C6 c3 M 10 8 4 1.537 110.649 177.496 -0.08409 17 H9 hc E 16 10 8 1.089 108.950 66.666 0.01359 18 H10 hc E 16 10 8 1.087 109.367 -177.421 0.01510 19 C5 c3 M 16 10 8 1.529 112.817 -54.863 -0.00732 20 H7 hc E 19 16 10 1.089 109.363 -65.348 -0.00096 21 H8 hc E 19 16 10 1.087 110.092 177.853 0.00634 22 C4 c3 M 19 16 10 1.528 110.993 55.276 -0.00906 23 H5 hc E 22 19 16 1.090 109.313 66.343 -0.00062 24 H6 hc E 22 19 16 1.087 110.422 -176.709 0.00667 25 C3 c3 M 22 19 16 1.529 111.034 -54.336 -0.08326 26 H3 hc E 25 22 19 1.090 109.205 -66.041 0.01345 27 H4 hc E 25 22 19 1.087 109.893 177.624 0.01523 LOOP C3 C2 IMPROPER DONE STOP n-heptane 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.21525 5 H1 hc E 4 3 2 1.085 72.300 -64.079 0.04886 6 H2 hc E 4 3 2 1.086 180.000 90.000 0.04270 7 H3 hc E 4 3 2 1.086 72.366 -180.000 0.04281 8 C2 c3 M 4 3 2 1.528 68.870 58.071 0.15154 9 H4 hc E 8 4 3 1.088 109.307 -1.985 -0.03087 10 H5 hc E 8 4 3 1.088 109.324 -117.884 -0.03076 11 C3 c3 M 8 4 3 1.529 113.064 120.037 0.07657 12 H6 hc E 11 8 4 1.089 109.199 57.866 -0.02285 13 H7 hc E 11 8 4 1.089 109.245 -57.792 -0.02290 14 C4 c3 M 11 8 4 1.530 113.373 -179.979 -0.07325 15 H8 hc E 14 11 8 1.088 109.277 57.884 -0.00295 16 H9 hc E 14 11 8 1.089 109.252 -57.874 -0.00300 17 C5 c3 M 14 11 8 1.530 113.308 -179.958 0.07445 18 H10 hc E 17 14 11 1.089 109.340 57.937 -0.02233 19 H11 hc E 17 14 11 1.089 109.316 -57.966 -0.02232 20 C6 c3 M 17 14 11 1.530 113.308 -180.000 0.15209 21 H12 hc E 20 17 14 1.088 109.340 57.947 -0.03084 22 H13 hc E 20 17 14 1.088 109.333 -57.986 -0.03063 23 C7 c3 M 20 17 14 1.529 113.027 179.978 -0.21620 24 H14 hc E 23 20 17 1.086 111.287 179.973 0.04912 25 H15 hc E 23 20 17 1.087 111.107 59.904 0.04300 26 H16 hc E 23 20 17 1.086 111.111 -59.926 0.04300 LOOP IMPROPER DONE STOP n-octane 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.19150 5 H1 hc E 4 3 2 1.085 72.300 -64.079 0.04284 6 H2 hc E 4 3 2 1.086 180.000 90.000 0.03791 7 H3 hc E 4 3 2 1.086 72.366 -180.000 0.03796 8 C2 c3 M 4 3 2 1.528 68.870 58.071 0.14844 9 H4 hc E 8 4 3 1.088 109.307 -1.985 -0.03129 10 H5 hc E 8 4 3 1.088 109.324 -117.884 -0.03123 11 C3 c3 M 8 4 3 1.529 113.064 120.037 0.01916 12 H6 hc E 11 8 4 1.089 109.199 57.866 -0.01119 13 H7 hc E 11 8 4 1.089 109.245 -57.792 -0.01119 14 C4 c3 M 11 8 4 1.530 113.373 -179.979 0.02807 15 H8 hc E 14 11 8 1.088 109.277 57.884 -0.01987 16 H9 hc E 14 11 8 1.089 109.243 -57.887 -0.01980 17 C5 c3 M 14 11 8 1.530 113.308 -179.958 0.03825 18 H10 hc E 17 14 11 1.089 109.292 57.914 -0.02178 19 H11 hc E 17 14 11 1.089 109.269 -57.943 -0.02179 20 C6 c3 M 17 14 11 1.530 113.284 179.976 0.01174 21 H12 hc E 20 17 14 1.089 109.291 57.941 -0.00990 22 H13 hc E 20 17 14 1.088 109.319 -57.951 -0.00980 23 C7 c3 M 20 17 14 1.530 113.303 179.967 0.15286 24 H14 hc E 23 20 17 1.088 109.332 58.049 -0.03204 25 H15 hc E 23 20 17 1.088 109.354 -58.005 -0.03204 26 C8 c3 M 23 20 17 1.529 113.000 -179.965 -0.19458 27 H16 hc E 26 23 20 1.086 111.257 -179.966 0.04335 28 H17 hc E 26 23 20 1.086 111.165 59.941 0.03873 29 H18 hc E 26 23 20 1.087 111.121 -59.957 0.03868 LOOP IMPROPER DONE STOP ethylene 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 C1 c2 M 3 2 1 1.540 111.208 180.000 -0.21555 5 H1 ha E 4 3 2 1.076 63.554 -0.000 0.10786 6 H2 ha E 4 3 2 1.076 180.000 90.000 0.10771 7 C2 c2 M 4 3 2 1.318 58.216 -180.000 -0.21562 8 H3 ha E 7 4 3 1.076 121.770 180.000 0.10773 9 H4 ha E 7 4 3 1.075 121.784 0.000 0.10788 LOOP IMPROPER C2 H1 C1 H2 C1 H3 C2 H4 DONE STOP propylene 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 C1 c2 M 3 2 1 1.540 111.208 180.000 -0.38090 5 H1 ha E 4 3 2 1.076 63.554 -0.000 0.12482 6 H2 ha E 4 3 2 1.078 180.000 90.000 0.14703 7 C2 c2 M 4 3 2 1.318 58.022 -180.000 0.05423 8 H3 ha E 7 4 3 1.078 118.574 0.000 0.05586 9 C3 c3 M 7 4 3 1.512 124.883 180.000 -0.17121 10 H4 hc E 9 7 4 1.084 111.301 -180.000 0.04941 11 H5 hc E 9 7 4 1.086 111.304 -60.004 0.06037 12 H6 hc E 9 7 4 1.086 111.304 60.004 0.06038 LOOP IMPROPER C2 H1 C1 H2 C1 C3 C2 H3 DONE STOP 2-methyl propene 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 C1 c2 M 3 2 1 1.540 111.208 180.000 -0.48756 5 H1 ha E 4 3 2 1.077 63.649 -0.000 0.15001 6 H2 ha E 4 3 2 1.077 180.000 90.000 0.14994 7 C2 c2 M 4 3 2 1.320 58.188 -180.000 0.28997 8 C4 c3 3 7 4 3 1.520 120.870 0.000 -0.25278 9 H6 hc E 8 7 4 1.084 111.861 180.000 0.06683 10 H7 hc E 8 7 4 1.085 111.085 -59.781 0.06737 11 H8 hc E 8 7 4 1.085 111.085 59.781 0.06737 12 C3 c3 M 7 4 3 1.520 120.931 180.000 -0.25276 13 H3 hc E 12 7 4 1.083 111.936 -180.000 0.06692 14 H4 hc E 12 7 4 1.085 111.055 -59.760 0.06734 15 H5 hc E 12 7 4 1.086 111.069 59.717 0.06734 LOOP IMPROPER C2 H1 C1 H2 C1 C3 C2 C4 DONE STOP 1-butene 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 C1 c2 M 3 2 1 1.540 111.208 180.000 -0.32949 5 H1 ha E 4 3 2 1.075 63.602 -0.000 0.12309 6 H2 ha E 4 3 2 1.078 180.000 90.000 0.12130 7 C2 c2 M 4 3 2 1.318 58.022 -180.000 -0.06945 8 H3 ha E 7 4 3 1.080 118.580 0.000 0.07331 9 C3 c3 M 7 4 3 1.516 125.196 180.000 0.14535 10 H4 hc E 9 7 4 1.087 109.409 -57.978 -0.00239 11 H5 hc E 9 7 4 1.087 109.409 57.978 -0.00239 12 C4 c3 M 9 7 4 1.529 112.969 -180.000 -0.18499 13 H6 hc E 12 9 7 1.086 111.071 180.000 0.03930 14 H7 hc E 12 9 7 1.086 111.113 -59.977 0.04319 15 H8 hc E 12 9 7 1.086 111.113 59.977 0.04319 LOOP IMPROPER C2 H1 C1 H2 C1 C3 C2 H3 DONE STOP 2-methyl-2-butene 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.25792 5 H1 hc E 4 3 2 1.083 72.598 -64.749 0.08243 6 H2 hc E 4 3 2 1.086 180.000 90.000 0.06141 7 H3 hc E 4 3 2 1.086 72.583 -180.000 0.06143 8 C2 c2 M 4 3 2 1.520 68.665 57.870 0.14657 9 C5 c3 3 8 4 3 1.517 118.209 -59.914 -0.18686 10 H8 hc E 9 8 4 1.083 111.733 -0.032 0.05192 11 H9 hc E 9 8 4 1.087 111.412 120.359 0.05737 12 H10 hc E 9 8 4 1.088 111.347 -120.298 0.05741 13 C3 c2 M 8 4 3 1.324 120.586 120.078 -0.17292 14 H4 ha E 13 8 4 1.079 118.358 0.016 0.08803 15 C4 c3 M 13 8 4 1.509 125.319 179.995 -0.15298 16 H5 hc E 15 13 8 1.084 110.922 -179.993 0.05974 17 H6 hc E 15 13 8 1.088 111.792 -60.062 0.05218 18 H7 hc E 15 13 8 1.087 111.862 60.055 0.05220 LOOP IMPROPER C3 C1 C2 C5 C2 C4 C3 H4 DONE STOP 3-methyl-1-butene 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 C1 c2 M 3 2 1 1.540 111.208 180.000 -0.30809 5 H1 ha E 4 3 2 1.076 63.554 -0.000 0.12125 6 H2 ha E 4 3 2 1.077 180.000 90.000 0.11461 7 C2 c2 M 4 3 2 1.319 58.142 -180.000 -0.12971 8 H3 ha E 7 4 3 1.080 118.993 0.000 0.09139 9 C3 c3 M 7 4 3 1.509 125.502 180.000 0.31779 10 H4 hc E 9 7 4 1.086 108.047 0.000 -0.00823 11 C5 c3 3 9 7 4 1.535 110.668 -118.313 -0.31447 12 H8 hc E 11 9 7 1.086 110.905 179.166 0.07251 13 H9 hc E 11 9 7 1.085 111.087 58.750 0.06839 14 H10 hc E 11 9 7 1.087 110.969 -61.144 0.07407 15 C4 c3 M 9 7 4 1.535 110.648 118.345 -0.31450 16 H5 hc E 15 9 7 1.086 110.862 -179.121 0.07250 17 H6 hc E 15 9 7 1.085 111.087 -58.851 0.06840 18 H7 hc E 15 9 7 1.087 110.959 61.162 0.07409 LOOP IMPROPER C2 H1 C1 H2 C1 C3 C2 H3 DONE STOP 1-pentene 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 C1 c2 M 3 2 1 1.540 111.208 180.000 -0.33271 5 H1 ha E 4 3 2 1.075 63.602 -0.000 0.12221 6 H2 ha E 4 3 2 1.078 180.000 90.000 0.12498 7 C2 c2 M 4 3 2 1.319 57.985 -180.000 -0.03129 8 H3 ha E 7 4 3 1.079 118.614 0.000 0.05654 9 C3 c3 M 7 4 3 1.516 125.159 180.000 -0.03174 10 H4 hc E 9 7 4 1.088 109.454 -57.983 0.02926 11 H5 hc E 9 7 4 1.088 109.454 57.983 0.02926 12 C4 c3 M 9 7 4 1.530 113.127 -180.000 0.15721 13 H6 hc E 12 9 7 1.088 109.217 -58.006 -0.02383 14 H7 hc E 12 9 7 1.088 109.245 57.972 -0.02383 15 C5 c3 M 12 9 7 1.527 112.863 180.000 -0.21286 16 H8 hc E 15 12 9 1.085 111.237 -180.000 0.04975 17 H9 hc E 15 12 9 1.087 111.127 -59.913 0.04353 18 H10 hc E 15 12 9 1.087 111.127 59.913 0.04353 LOOP IMPROPER C2 H1 C1 H2 C1 C3 C2 H3 DONE STOP trans-2-pentene 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.16959 5 H1 hc E 4 3 2 1.084 72.554 -64.575 0.05661 6 H2 hc E 4 3 2 1.086 180.000 90.000 0.05472 7 H3 hc E 4 3 2 1.086 72.416 -180.000 0.05482 8 C2 c2 M 4 3 2 1.513 68.480 57.416 -0.02129 9 H4 ha E 8 4 3 1.079 116.460 -60.138 0.05799 10 C3 c2 M 8 4 3 1.319 124.812 119.831 -0.23497 11 H5 ha E 10 8 4 1.081 118.713 0.044 0.10766 12 C4 c3 M 10 8 4 1.516 125.083 -179.993 0.18313 13 H6 hc E 12 10 8 1.087 109.646 -58.113 -0.01808 14 H7 hc E 12 10 8 1.087 109.668 58.126 -0.01817 15 C5 c3 M 12 10 8 1.529 112.819 -179.966 -0.14811 16 H8 hc E 15 12 10 1.086 111.132 179.958 0.02867 17 H9 hc E 15 12 10 1.086 111.136 -59.966 0.03332 18 H10 hc E 15 12 10 1.086 111.101 59.928 0.03330 LOOP IMPROPER C3 C1 C2 H4 C2 C4 C3 H5 DONE STOP 4-methyl-1-pentene 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 C1 c2 M 3 2 1 1.540 111.208 180.000 -0.32404 5 H1 ha E 4 3 2 1.076 63.554 -0.178 0.11684 6 H2 ha E 4 3 2 1.077 180.000 90.000 0.12494 7 C2 c2 M 4 3 2 1.319 58.142 -180.000 -0.01909 8 H3 ha E 7 4 3 1.080 118.831 0.000 0.06669 9 C3 c3 M 7 4 3 1.505 125.562 179.532 -0.13589 10 H4 hc E 9 7 4 1.090 108.367 -116.796 0.04250 11 H5 hc E 9 7 4 1.088 109.683 -0.823 0.05540 12 C4 c3 M 9 7 4 1.539 114.032 122.364 0.31244 13 H6 hc E 12 9 7 1.089 107.742 53.641 -0.02655 14 C6 c3 3 12 9 7 1.531 111.921 -64.948 -0.27432 15 H10 hc E 14 12 9 1.087 110.887 178.367 0.05840 16 H11 hc E 14 12 9 1.084 111.739 57.815 0.05352 17 H12 hc E 14 12 9 1.087 110.742 -62.276 0.06697 18 C5 c3 M 12 9 7 1.532 110.458 171.095 -0.33922 19 H7 hc E 18 12 9 1.086 111.119 -178.495 0.07989 20 H8 hc E 18 12 9 1.086 111.363 -58.267 0.06932 21 H9 hc E 18 12 9 1.087 110.931 61.800 0.07220 LOOP IMPROPER C2 H1 C1 H2 C1 C3 C2 H3 DONE STOP 1-hexene 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 C1 c2 M 3 2 1 1.540 111.208 180.000 -0.36003 5 H1 ha E 4 3 2 1.075 63.602 -0.000 0.12501 6 H2 ha E 4 3 2 1.078 180.000 90.000 0.13328 7 C2 c2 M 4 3 2 1.319 57.985 -180.000 0.01981 8 H3 ha E 7 4 3 1.079 118.614 0.000 0.04900 9 C3 c3 M 7 4 3 1.516 125.124 180.000 -0.06853 10 H4 hc E 9 7 4 1.088 109.412 -58.018 0.03306 11 H5 hc E 9 7 4 1.088 109.412 58.018 0.03307 12 C4 c3 M 9 7 4 1.530 113.039 -180.000 0.03159 13 H6 hc E 12 9 7 1.088 109.273 -57.988 -0.00390 14 H7 hc E 12 9 7 1.088 109.273 57.988 -0.00390 15 C5 c3 M 12 9 7 1.529 113.125 180.000 0.13407 16 H8 hc E 15 12 9 1.087 109.317 -57.974 -0.02922 17 H9 hc E 15 12 9 1.088 109.303 58.004 -0.02920 18 C6 c3 M 15 12 9 1.528 112.993 -180.000 -0.16462 19 H10 hc E 18 15 12 1.086 111.281 180.000 0.03860 20 H11 hc E 18 15 12 1.086 111.153 -59.950 0.03096 21 H12 hc E 18 15 12 1.086 111.153 59.950 0.03096 LOOP IMPROPER C2 H1 C1 H2 C1 C3 C2 H3 DONE STOP cyclohexene 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 C1 c2 M 3 2 1 1.540 111.208 180.000 -0.15672 5 H1 ha E 4 3 2 1.078 60.563 -178.841 0.07929 6 C2 c2 M 4 3 2 1.321 180.000 90.000 -0.15836 7 H2 ha E 6 4 3 1.078 119.442 -90.000 0.07992 8 C3 c3 M 6 4 3 1.509 123.680 90.046 0.06050 9 H3 hc E 8 6 4 1.089 109.337 107.704 0.00825 10 H4 hc E 8 6 4 1.087 109.523 -136.605 0.00129 11 C4 c3 M 8 6 4 1.532 111.756 -14.366 0.00923 12 H5 hc E 11 8 6 1.087 109.250 -75.814 0.01113 13 H6 hc E 11 8 6 1.087 110.065 167.224 -0.01259 14 C5 c3 M 11 8 6 1.529 110.865 44.566 0.00935 15 H7 hc E 14 11 8 1.088 109.191 59.363 0.01104 16 H8 hc E 14 11 8 1.086 110.612 176.652 -0.01274 17 C6 c3 M 14 11 8 1.532 110.843 -60.971 0.06209 18 H9 hc E 17 14 11 1.090 110.032 -77.101 0.00769 19 H10 hc E 17 14 11 1.087 110.099 166.493 0.00064 LOOP C6 C1 IMPROPER C2 C6 C1 H1 C1 C3 C2 H2 DONE STOP trans-2-heptene 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.17674 5 H1 hc E 4 3 2 1.084 72.554 -64.575 0.05822 6 H2 hc E 4 3 2 1.086 180.000 90.000 0.05735 7 H3 hc E 4 3 2 1.086 72.416 -180.000 0.05741 8 C2 c2 M 4 3 2 1.513 68.480 57.416 -0.05831 9 H4 ha E 8 4 3 1.079 116.460 -60.138 0.07460 10 C3 c2 M 8 4 3 1.320 124.787 119.874 -0.12381 11 H5 ha E 10 8 4 1.082 118.728 -0.035 0.07871 12 C4 c3 M 10 8 4 1.516 125.058 -179.993 -0.07476 13 H6 hc E 12 10 8 1.087 109.672 -58.110 0.02397 14 H7 hc E 12 10 8 1.088 109.642 58.133 0.02417 15 C5 c3 M 12 10 8 1.530 112.938 179.950 0.10187 16 H8 hc E 15 12 10 1.088 109.296 -57.875 -0.01949 17 H9 hc E 15 12 10 1.089 109.231 57.937 -0.01950 18 C6 c3 M 15 12 10 1.529 113.220 179.985 0.11970 19 H10 hc E 18 15 12 1.088 109.304 -57.942 -0.02555 20 H11 hc E 18 15 12 1.088 109.301 57.991 -0.02582 21 C7 c3 M 18 15 12 1.528 113.037 -179.949 -0.19266 22 H12 hc E 21 18 15 1.085 111.258 -179.972 0.04718 23 H13 hc E 21 18 15 1.087 111.116 -59.935 0.03671 24 H14 hc E 21 18 15 1.086 111.163 59.908 0.03675 LOOP IMPROPER C3 C1 C2 H4 C2 C4 C3 H5 DONE STOP 1-methylcyclohexene 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 C7 c3 M 3 2 1 1.540 111.208 180.000 -0.37313 5 H10 hc E 4 3 2 1.088 61.683 -67.854 0.10058 6 H11 hc E 4 3 2 1.084 152.776 6.251 0.09760 7 H12 hc E 4 3 2 1.088 57.221 69.723 0.09725 8 C1 c2 M 4 3 2 1.507 95.331 -178.854 0.14421 9 C2 c2 M 8 4 3 1.323 122.335 -179.384 -0.22613 10 H1 ha E 9 8 4 1.079 119.138 -1.350 0.09119 11 C3 c3 M 9 8 4 1.509 124.550 178.650 0.01421 12 H2 hc E 11 9 8 1.091 109.424 107.488 0.02091 13 H3 hc E 11 9 8 1.087 109.475 -137.013 0.01827 14 C4 c3 M 11 9 8 1.530 112.081 -14.670 -0.01483 15 H4 hc E 14 11 9 1.088 109.381 -75.556 0.01571 16 H5 hc E 14 11 9 1.086 110.218 167.138 -0.00085 17 C5 c3 M 14 11 9 1.528 110.420 44.561 0.01083 18 H6 hc E 17 14 11 1.087 109.127 59.735 0.01174 19 H7 hc E 17 14 11 1.086 110.698 177.011 -0.00078 20 C6 c3 M 17 14 11 1.530 110.729 -60.681 -0.07014 21 H8 hc E 20 17 14 1.090 109.975 -76.882 0.03480 22 H9 hc E 20 17 14 1.088 109.910 167.240 0.02854 LOOP C6 C1 IMPROPER C2 C6 C1 C7 C1 C3 C2 H1 DONE STOP 1-octene 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 C1 c2 M 3 2 1 1.540 111.208 180.000 -0.34079 5 H1 ha E 4 3 2 1.075 63.602 -0.000 0.12345 6 H2 ha E 4 3 2 1.078 180.000 90.000 0.12661 7 C2 c2 M 4 3 2 1.319 57.985 -180.000 -0.02208 8 H3 ha E 7 4 3 1.079 118.561 0.000 0.05563 9 C3 c3 M 7 4 3 1.516 125.159 180.000 -0.02021 10 H4 hc E 9 7 4 1.088 109.394 -58.008 0.02468 11 H5 hc E 9 7 4 1.088 109.394 58.008 0.02467 12 C4 c3 M 9 7 4 1.531 113.047 -180.000 0.10768 13 H6 hc E 12 9 7 1.089 109.161 -57.897 -0.02286 14 H7 hc E 12 9 7 1.089 109.161 57.897 -0.02287 15 C5 c3 M 12 9 7 1.529 113.132 180.000 -0.05476 16 H8 hc E 15 12 9 1.089 109.256 -57.888 -0.00515 17 H9 hc E 15 12 9 1.089 109.256 57.888 -0.00514 18 C6 c3 M 15 12 9 1.529 113.266 -180.000 0.05786 19 H10 hc E 18 15 12 1.088 109.372 -57.924 -0.02108 20 H11 hc E 18 15 12 1.089 109.329 57.988 -0.02105 21 C7 c3 M 18 15 12 1.530 113.329 180.000 0.16409 22 H12 hc E 21 18 15 1.089 109.261 -57.931 -0.03411 23 H13 hc E 21 18 15 1.088 109.276 57.902 -0.03410 24 C8 c3 M 21 18 15 1.528 113.038 -180.000 -0.21073 25 H14 hc E 24 21 18 1.086 111.228 180.000 0.04657 26 H15 hc E 24 21 18 1.086 111.138 -59.934 0.04185 27 H16 hc E 24 21 18 1.086 111.138 59.934 0.04184 LOOP IMPROPER C2 H1 C1 H2 C1 C3 C2 H3 DONE STOP 1,3-butadiene 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 C1 c2 M 3 2 1 1.540 111.208 180.000 -0.30971 5 H1 ha E 4 3 2 1.075 63.411 -0.000 0.12015 6 H2 ha E 4 3 2 1.077 180.000 90.000 0.12516 7 C2 ce M 4 3 2 1.323 58.197 -180.000 -0.02500 8 H3 ha E 7 4 3 1.078 119.517 0.000 0.08927 9 C3 ce M 7 4 3 1.467 124.147 180.000 -0.02427 10 H4 ha E 9 7 4 1.078 116.336 0.000 0.08917 11 C4 c2 M 9 7 4 1.323 124.170 -180.000 -0.31056 12 H5 ha E 11 9 7 1.074 121.607 180.000 0.12038 13 H6 ha E 11 9 7 1.076 121.781 0.000 0.12541 LOOP IMPROPER C2 H1 C1 H2 C1 C3 C2 H3 C4 C2 C3 H4 C3 H5 C4 H6 DONE STOP 2-methyl-1,3-butadiene 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 C1 c2 M 3 2 1 1.540 111.208 180.000 -0.41437 5 H1 ha E 4 3 2 1.076 63.554 -0.000 0.14450 6 H2 ha E 4 3 2 1.076 180.000 90.000 0.13054 7 C2 ce M 4 3 2 1.325 58.325 -180.000 0.24650 8 C5 c3 3 7 4 3 1.508 121.789 0.000 -0.25784 9 H6 hc E 8 7 4 1.082 110.950 0.000 0.07038 10 H7 hc E 8 7 4 1.086 111.040 120.345 0.07698 11 H8 hc E 8 7 4 1.086 111.040 -120.345 0.07699 12 C3 ce M 7 4 3 1.477 119.643 180.000 -0.14656 13 H3 ha E 12 7 4 1.078 115.225 0.000 0.10336 14 C4 c2 M 12 7 4 1.324 126.147 -180.000 -0.24670 15 H4 ha E 14 12 7 1.074 120.946 180.000 0.10824 16 H5 ha E 14 12 7 1.074 122.766 0.000 0.10798 LOOP IMPROPER C2 H1 C1 H2 C1 C5 C2 C3 C4 C2 C3 H3 C3 H4 C4 H5 DONE STOP 2,3-dimethyl-1,3-butadiene 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 C1 c2 M 3 2 1 1.540 111.208 180.000 -0.36081 5 H1 ha E 4 3 2 1.075 64.126 -0.000 0.12816 6 H2 ha E 4 3 2 1.073 180.000 90.000 0.12454 7 C2 ce M 4 3 2 1.326 56.969 -180.000 0.13733 8 C6 c3 3 7 4 3 1.512 120.036 0.000 -0.24220 9 H8 hc E 8 7 4 1.083 110.576 0.000 0.07625 10 H9 hc E 8 7 4 1.085 111.285 120.103 0.06839 11 H10 hc E 8 7 4 1.085 111.285 -120.103 0.06841 12 C3 ce M 7 4 3 1.491 121.762 180.000 0.13751 13 C5 c3 3 12 7 4 1.512 118.202 0.000 -0.24221 14 H5 hc E 13 12 7 1.083 110.576 -180.000 0.07631 15 H6 hc E 13 12 7 1.085 111.285 -59.897 0.06835 16 H7 hc E 13 12 7 1.086 111.269 59.925 0.06833 17 C4 c2 M 12 7 4 1.326 121.762 -180.000 -0.36137 18 H3 ha E 17 12 7 1.076 121.119 180.000 0.12838 19 H4 ha E 17 12 7 1.073 123.031 0.064 0.12461 LOOP IMPROPER C2 H1 C1 H2 C1 C6 C2 C3 C4 C5 C3 C2 C3 H3 C4 H4 DONE STOP 1,4-pentadiene 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 C1 c2 M 3 2 1 1.540 111.208 180.000 -0.31250 5 H1 ha E 4 3 2 1.076 63.554 -0.000 0.12019 6 H2 ha E 4 3 2 1.078 180.000 90.000 0.11752 7 C2 c2 M 4 3 2 1.318 57.926 -180.000 -0.07957 8 H3 ha E 7 4 3 1.078 118.564 0.000 0.07950 9 C3 c3 M 7 4 3 1.515 124.846 180.000 0.08531 10 H4 hc E 9 7 4 1.086 109.184 -57.789 0.03252 11 H5 hc E 9 7 4 1.087 109.169 57.818 0.03252 12 C4 c2 M 9 7 4 1.516 113.818 -180.000 -0.08235 13 H6 ha E 12 9 7 1.078 116.617 0.000 0.08116 14 C5 c2 M 12 9 7 1.318 124.854 180.000 -0.31289 15 H7 ha E 14 12 9 1.075 121.525 -180.000 0.12069 16 H8 ha E 14 12 9 1.078 122.058 0.000 0.11791 LOOP IMPROPER C2 H1 C1 H2 C1 C3 C2 H3 C5 C3 C4 H6 C4 H7 C5 H8 DONE STOP 1,5-hexadiene 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 C1 c2 M 3 2 1 1.540 111.208 180.000 -0.32422 5 H1 ha E 4 3 2 1.075 63.602 -0.000 0.12132 6 H2 ha E 4 3 2 1.078 180.000 90.000 0.12249 7 C2 c2 M 4 3 2 1.319 57.985 -180.000 -0.04232 8 H3 ha E 7 4 3 1.079 118.561 0.000 0.06030 9 C3 c3 M 7 4 3 1.515 125.060 180.000 0.00734 10 H4 hc E 9 7 4 1.087 109.534 58.118 0.02680 11 H5 hc E 9 7 4 1.087 109.534 -58.118 0.02680 12 C4 c3 M 9 7 4 1.531 112.895 -180.000 0.01492 13 H6 hc E 12 9 7 1.087 109.176 57.917 0.02535 14 H7 hc E 12 9 7 1.088 109.204 -57.883 0.02534 15 C5 c2 M 12 9 7 1.514 112.930 180.000 -0.04452 16 H8 ha E 15 12 9 1.080 116.341 0.000 0.06080 17 C6 c2 M 15 12 9 1.318 125.132 -180.000 -0.32450 18 H9 ha E 17 15 12 1.075 121.624 180.000 0.12163 19 H10 ha E 17 15 12 1.078 121.978 0.000 0.12247 LOOP IMPROPER C2 H1 C1 H2 C1 C3 C2 H3 C6 C4 C5 H8 C5 H9 C6 H10 DONE STOP acetylene 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 C1 c1 M 3 2 1 1.540 111.208 180.000 -0.18840 5 H1 ha E 4 3 2 1.057 0.000 -90.000 0.18886 6 C2 c1 M 4 3 2 1.185 180.000 90.000 -0.18994 7 H2 ha E 6 4 3 1.057 180.000 -180.000 0.18948 LOOP IMPROPER DONE STOP propyne 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 C1 c1 M 3 2 1 1.540 111.208 180.000 -0.38223 5 H1 ha E 4 3 2 1.057 0.000 -90.000 0.22395 6 C2 c1 M 4 3 2 1.187 180.000 90.000 0.10836 7 C3 c3 M 6 4 3 1.468 180.000 -180.000 -0.18260 8 H2 hc E 7 6 4 1.084 110.643 56.545 0.07754 9 H3 hc E 7 6 4 1.083 110.646 176.551 0.07745 10 H4 hc E 7 6 4 1.084 110.637 -63.410 0.07753 LOOP IMPROPER DONE STOP 1-butyne 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 C1 c1 M 3 2 1 1.540 111.208 180.000 -0.30473 5 H1 ha E 4 3 2 1.057 0.108 -179.998 0.20433 6 C2 c1 M 4 3 2 1.187 180.000 90.000 -0.05050 7 C3 c3 M 6 4 3 1.473 179.611 -90.000 0.17331 8 H2 hc E 7 6 4 1.085 108.715 -122.502 0.00054 9 H3 hc E 7 6 4 1.085 108.722 121.852 0.00060 10 C4 c3 M 7 6 4 1.532 112.683 -0.324 -0.11940 11 H4 hc E 10 7 6 1.085 110.234 -179.985 0.02320 12 H5 hc E 10 7 6 1.083 110.885 60.057 0.03632 13 H6 hc E 10 7 6 1.084 110.868 -60.076 0.03632 LOOP IMPROPER DONE STOP 1-pentyne 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 C1 c1 M 3 2 1 1.540 111.208 180.000 -0.31834 5 H1 ha E 4 3 2 1.057 0.000 -90.000 0.20777 6 C2 c1 M 4 3 2 1.187 180.000 90.000 -0.02188 7 C3 c3 M 6 4 3 1.472 179.494 -90.000 0.02537 8 H2 hc E 7 6 4 1.087 108.792 -122.383 0.03043 9 H3 hc E 7 6 4 1.086 108.810 121.887 0.03043 10 C4 c3 M 7 6 4 1.535 112.862 -0.243 0.15373 11 H4 hc E 10 7 6 1.085 109.002 58.031 -0.02014 12 H5 hc E 10 7 6 1.086 109.010 -58.034 -0.02015 13 C5 c3 M 10 7 6 1.527 112.093 -179.996 -0.19414 14 H6 hc E 13 10 7 1.086 110.960 -179.984 0.04827 15 H7 hc E 13 10 7 1.086 111.291 60.094 0.03935 16 H8 hc E 13 10 7 1.087 111.273 -60.095 0.03930 LOOP IMPROPER DONE STOP 1-hexyne 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 C1 c1 M 3 2 1 1.540 111.208 180.000 -0.35434 5 H1 ha E 4 3 2 1.057 0.054 -179.997 0.21646 6 C2 c1 M 4 3 2 1.187 180.000 90.000 0.04488 7 C3 c3 M 6 4 3 1.472 179.533 -90.000 -0.04762 8 H2 hc E 7 6 4 1.087 108.763 -122.371 0.04023 9 H3 hc E 7 6 4 1.086 108.781 121.875 0.04021 10 C4 c3 M 7 6 4 1.535 112.823 -0.243 0.05681 11 H4 hc E 10 7 6 1.087 109.002 57.999 -0.00626 12 H5 hc E 10 7 6 1.086 109.025 -57.973 -0.00626 13 C5 c3 M 10 7 6 1.529 112.431 -179.998 0.14335 14 H6 hc E 13 10 7 1.088 109.395 58.001 -0.03071 15 H7 hc E 13 10 7 1.088 109.395 -58.044 -0.03076 16 C6 c3 M 13 10 7 1.527 112.761 179.998 -0.17943 17 H8 hc E 16 13 10 1.086 111.209 -179.993 0.04279 18 H9 hc E 16 13 10 1.086 111.167 60.004 0.03531 19 H10 hc E 16 13 10 1.086 111.199 -59.973 0.03534 LOOP IMPROPER DONE STOP 1-heptyne 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 C1 c1 M 3 2 1 1.540 111.208 180.000 -0.32564 5 H1 ha E 4 3 2 1.057 0.054 -179.997 0.20928 6 C2 c1 M 4 3 2 1.188 180.000 90.000 -0.01452 7 C3 c3 M 6 4 3 1.471 179.533 -90.000 0.07217 8 H2 hc E 7 6 4 1.086 108.777 -122.200 0.01656 9 H3 hc E 7 6 4 1.087 108.767 122.046 0.01650 10 C4 c3 M 7 6 4 1.535 112.823 -0.081 0.03841 11 H4 hc E 10 7 6 1.087 108.944 57.978 -0.00727 12 H5 hc E 10 7 6 1.086 108.985 -57.924 -0.00723 13 C5 c3 M 10 7 6 1.529 112.393 -179.999 -0.02254 14 H6 hc E 13 10 7 1.089 109.404 58.005 -0.00395 15 H7 hc E 13 10 7 1.089 109.393 -57.997 -0.00386 16 C6 c3 M 13 10 7 1.529 113.098 -179.960 0.17722 17 H8 hc E 16 13 10 1.088 109.289 57.928 -0.03638 18 H9 hc E 16 13 10 1.088 109.253 -57.949 -0.03642 19 C7 c3 M 16 13 10 1.528 112.986 -180.000 -0.19021 20 H10 hc E 19 16 13 1.086 111.197 179.984 0.04070 21 H11 hc E 19 16 13 1.086 111.134 59.984 0.03862 22 H12 hc E 19 16 13 1.087 111.127 -59.980 0.03857 LOOP IMPROPER DONE STOP 1-octyne 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 C1 c1 M 3 2 1 1.540 111.208 180.000 -0.32658 5 H1 ha E 4 3 2 1.057 0.054 -179.997 0.20951 6 C2 c1 M 4 3 2 1.188 180.000 90.000 -0.00955 7 C3 c3 M 6 4 3 1.471 179.533 -90.000 0.02677 8 H2 hc E 7 6 4 1.086 108.781 -121.875 0.02703 9 H3 hc E 7 6 4 1.086 108.777 122.401 0.02700 10 C4 c3 M 7 6 4 1.535 112.823 0.243 0.11551 11 H4 hc E 10 7 6 1.087 108.941 57.977 -0.02124 12 H5 hc E 10 7 6 1.086 108.990 -57.925 -0.02129 13 C5 c3 M 10 7 6 1.529 112.393 179.998 -0.04306 14 H6 hc E 13 10 7 1.089 109.347 57.960 -0.00692 15 H7 hc E 13 10 7 1.089 109.331 -57.948 -0.00695 16 C6 c3 M 13 10 7 1.530 113.049 -179.957 0.04666 17 H8 hc E 16 13 10 1.088 109.314 57.941 -0.01687 18 H9 hc E 16 13 10 1.088 109.280 -57.966 -0.01677 19 C7 c3 M 16 13 10 1.530 113.236 -179.999 0.15746 20 H10 hc E 19 16 13 1.087 109.326 58.003 -0.03150 21 H11 hc E 19 16 13 1.087 109.324 -58.047 -0.03152 22 C8 c3 M 19 16 13 1.529 112.965 179.959 -0.20846 23 H12 hc E 22 19 16 1.085 111.262 179.992 0.04671 24 H13 hc E 22 19 16 1.087 111.086 59.957 0.04200 25 H14 hc E 22 19 16 1.086 111.129 -59.913 0.04206 LOOP IMPROPER DONE STOP 1-nonyne 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 C1 c1 M 3 2 1 1.540 111.208 180.000 -0.34002 5 H1 ha E 4 3 2 1.057 0.054 -179.997 0.21288 6 C2 c1 M 4 3 2 1.188 180.000 90.000 0.01609 7 C3 c3 M 6 4 3 1.471 179.533 -90.000 -0.00455 8 H2 hc E 7 6 4 1.086 108.772 -122.324 0.03226 9 H3 hc E 7 6 4 1.086 108.771 121.922 0.03220 10 C4 c3 M 7 6 4 1.535 112.823 -0.162 0.07723 11 H4 hc E 10 7 6 1.086 108.996 57.928 -0.01322 12 H5 hc E 10 7 6 1.087 108.935 -57.974 -0.01318 13 C5 c3 M 10 7 6 1.529 112.356 -179.999 0.05934 14 H6 hc E 13 10 7 1.089 109.355 58.002 -0.02405 15 H7 hc E 13 10 7 1.088 109.381 -58.023 -0.02389 16 C6 c3 M 13 10 7 1.531 112.997 179.958 -0.00172 17 H8 hc E 16 13 10 1.088 109.225 57.947 -0.01370 18 H9 hc E 16 13 10 1.088 109.287 -57.900 -0.01362 19 C7 c3 M 16 13 10 1.530 113.184 179.999 0.02509 20 H10 hc E 19 16 13 1.088 109.329 58.006 -0.01122 21 H11 hc E 19 16 13 1.089 109.317 -57.954 -0.01119 22 C8 c3 M 19 16 13 1.531 113.268 -179.959 0.15049 23 H12 hc E 22 19 16 1.088 109.310 57.969 -0.03043 24 H13 hc E 22 19 16 1.088 109.309 -57.966 -0.03042 25 C9 c3 M 22 19 16 1.528 113.006 -179.999 -0.19807 26 H14 hc E 25 22 19 1.085 111.266 179.993 0.04457 27 H15 hc E 25 22 19 1.086 111.138 59.903 0.03956 28 H16 hc E 25 22 19 1.087 111.129 -59.984 0.03955 LOOP IMPROPER DONE STOP benzene 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 C1 ca M 3 2 1 1.540 111.208 180.000 -0.08044 5 H1 ha E 4 3 2 1.075 59.978 -180.000 0.08027 6 C2 ca M 4 3 2 1.386 180.000 90.000 -0.08007 7 H2 ha E 6 4 3 1.075 120.022 -90.000 0.08034 8 C3 ca M 6 4 3 1.387 119.986 90.000 -0.08119 9 H3 ha E 8 6 4 1.076 119.986 -180.000 0.08044 10 C4 ca M 8 6 4 1.386 120.008 0.000 -0.07939 11 H4 ha E 10 8 6 1.075 119.971 -180.000 0.07978 12 C5 ca M 10 8 6 1.386 120.006 0.000 -0.07879 13 H5 ha E 12 10 8 1.075 120.022 -180.000 0.07945 14 C6 ca M 12 10 8 1.386 120.006 0.000 -0.08054 15 H6 ha E 14 12 10 1.076 120.006 -180.000 0.08014 LOOP C6 C1 IMPROPER C6 C2 C1 H1 C1 C3 C2 H2 C2 C4 C3 H3 C5 C3 C4 H4 C6 C4 C5 H5 C5 C1 C6 H6 DONE STOP toluene 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 C7 c3 M 3 2 1 1.540 111.208 180.000 -0.30287 5 H6 hc E 4 3 2 1.086 88.206 -70.296 0.08337 6 H7 hc E 4 3 2 1.084 140.822 45.829 0.07984 7 H8 hc E 4 3 2 1.085 33.274 56.443 0.07985 8 C1 ca M 4 3 2 1.512 94.857 178.783 0.22540 9 C2 ca M 8 4 3 1.390 120.825 179.331 -0.19188 10 H1 ha E 9 8 4 1.076 119.552 1.522 0.10093 11 C3 ca M 9 8 4 1.386 120.941 -178.636 -0.05772 12 H2 ha E 11 9 8 1.075 119.719 -179.889 0.08225 13 C4 ca M 11 9 8 1.386 120.192 -0.047 -0.12033 14 H3 ha E 13 11 9 1.075 120.248 -179.863 0.08818 15 C5 ca M 13 11 9 1.384 119.388 -0.048 -0.05699 16 H4 ha E 15 13 11 1.076 120.073 -179.775 0.08203 17 C6 ca M 15 13 11 1.386 120.256 0.048 -0.19355 18 H5 ha E 17 15 13 1.076 119.580 -179.838 0.10150 LOOP C6 C1 IMPROPER C7 C6 C1 C2 C3 C1 C2 H1 C4 C2 C3 H2 C3 C5 C4 H3 C4 C6 C5 H4 C5 C1 C6 H5 DONE STOP 1,2,4-trimethylbenzene 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 C3 ca M 3 2 1 1.540 111.208 180.000 -0.30091 5 H1 ha E 4 3 2 1.077 149.410 180.000 0.12935 6 C2 ca M 4 3 2 1.384 30.623 -180.000 0.14308 7 C8 c3 3 6 4 3 1.512 119.979 180.000 -0.24129 8 H7 hc E 7 6 4 1.087 111.559 120.143 0.06974 9 H8 hc E 7 6 4 1.084 111.002 0.000 0.06722 10 H9 hc E 7 6 4 1.087 111.559 -120.143 0.06973 11 C1 ca M 6 4 3 1.403 119.212 0.000 0.07594 12 C9 c3 3 11 6 4 1.511 121.167 180.000 -0.25163 13 H10 hc E 12 11 6 1.086 111.694 59.968 0.07387 14 H11 hc E 12 11 6 1.086 111.694 -59.968 0.07387 15 H12 hc E 12 11 6 1.084 110.897 -180.000 0.06967 16 C6 ca M 11 6 4 1.384 118.426 0.000 -0.14800 17 H3 ha E 16 11 6 1.077 119.279 180.000 0.10821 18 C5 ca M 16 11 6 1.388 121.684 0.000 -0.22452 19 H2 ha E 18 16 11 1.076 119.519 180.000 0.11552 20 C4 ca M 18 16 11 1.382 120.449 0.000 0.21458 21 C7 c3 M 20 18 16 1.511 121.759 180.000 -0.24398 22 H4 hc E 21 20 18 1.086 111.252 -120.101 0.06756 23 H5 hc E 21 20 18 1.086 111.237 120.173 0.06756 24 H6 hc E 21 20 18 1.084 111.215 0.000 0.06442 LOOP C4 C3 IMPROPER C4 C2 C3 H1 C8 C1 C2 C3 C9 C6 C1 C2 C1 C5 C6 H3 C6 C4 C5 H2 C7 C5 C4 C3 DONE STOP ethylbenzene 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 C8 c3 M 3 2 1 1.540 111.208 180.000 -0.03693 5 H8 hc E 4 3 2 1.086 85.140 0.530 0.00666 6 H9 hc E 4 3 2 1.085 38.751 -126.617 0.00922 7 H10 hc E 4 3 2 1.085 146.017 -114.960 0.00931 8 C7 c3 M 4 3 2 1.533 91.943 111.274 0.07124 9 H6 hc E 8 4 3 1.086 109.251 -143.617 -0.00537 10 H7 hc E 8 4 3 1.085 109.233 -27.424 -0.00536 11 C1 ca M 8 4 3 1.515 112.795 94.483 0.00951 12 C2 ca M 11 8 4 1.391 120.887 89.273 -0.10800 13 H1 ha E 12 11 8 1.077 119.471 1.784 0.08815 14 C3 ca M 12 11 8 1.385 120.982 -178.373 -0.09688 15 H2 ha E 14 12 11 1.076 119.749 -179.828 0.08396 16 C4 ca M 14 12 11 1.385 120.212 -0.095 -0.07053 17 H3 ha E 16 14 12 1.075 120.326 -179.801 0.07768 18 C5 ca M 16 14 12 1.385 119.382 -0.001 -0.09691 19 H4 ha E 18 16 14 1.077 120.047 -179.700 0.08375 20 C6 ca M 18 16 14 1.385 120.200 0.000 -0.10758 21 H5 ha E 20 18 16 1.077 119.519 -179.716 0.08809 LOOP C6 C1 IMPROPER C7 C2 C1 C6 C1 C3 C2 H1 C2 C4 C3 H2 C3 C5 C4 H3 C4 C6 C5 H4 C1 C5 C6 H5 DONE STOP m-xylene 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.27023 5 H1 hc E 4 3 2 1.087 72.437 64.201 0.07435 6 H2 hc E 4 3 2 1.084 180.000 90.000 0.07188 7 H3 hc E 4 3 2 1.085 72.016 -180.000 0.07104 8 C2 ca M 4 3 2 1.512 68.665 -57.529 0.25539 9 C3 ca M 8 4 3 1.389 120.709 149.355 -0.32250 10 H4 ha E 9 8 4 1.078 118.975 1.497 0.12578 11 C4 ca M 9 8 4 1.389 121.948 -178.543 0.25135 12 C8 c3 3 11 9 8 1.513 120.654 -178.528 -0.26608 13 H8 hc E 12 11 9 1.087 110.901 89.140 0.07345 14 H9 hc E 12 11 9 1.084 111.334 -30.596 0.07133 15 H10 hc E 12 11 9 1.084 111.296 -151.153 0.06994 16 C5 ca M 11 9 8 1.389 118.494 0.130 -0.24275 17 H5 ha E 16 11 9 1.076 119.838 179.891 0.11130 18 C6 ca M 16 11 9 1.384 120.331 -0.248 -0.02228 19 H6 ha E 18 16 11 1.077 119.779 -179.917 0.08212 20 C7 ca M 18 16 11 1.384 120.418 0.183 -0.24650 21 H7 ha E 20 18 16 1.077 119.782 -179.978 0.11240 LOOP C7 C2 IMPROPER C1 C7 C2 C3 C4 C2 C3 H4 C8 C5 C4 C3 C4 C6 C5 H5 C5 C7 C6 H6 C6 C2 C7 H7 DONE STOP o-xylene 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.28403 5 H1 hc E 4 3 2 1.086 72.868 64.373 0.08081 6 H2 hc E 4 3 2 1.086 180.000 90.000 0.08072 7 H3 hc E 4 3 2 1.083 72.318 -180.000 0.07874 8 C2 ca M 4 3 2 1.512 68.424 -58.051 0.12052 9 C3 ca M 8 4 3 1.402 120.942 120.059 0.11949 10 C8 c3 3 9 8 4 1.512 120.876 0.039 -0.28062 11 H8 hc E 10 9 8 1.086 111.590 59.980 0.07996 12 H9 hc E 10 9 8 1.086 111.641 -59.960 0.08017 13 H10 hc E 10 9 8 1.084 110.850 179.989 0.07757 14 C4 ca M 9 8 4 1.386 119.003 -179.963 -0.17597 15 H4 ha E 14 9 8 1.077 119.173 -179.991 0.10535 16 C5 ca M 14 9 8 1.386 121.511 0.013 -0.09528 17 H5 ha E 16 14 9 1.075 120.043 -179.994 0.08976 18 C6 ca M 16 14 9 1.381 119.527 -0.024 -0.09676 19 H6 ha E 18 16 14 1.075 120.520 179.968 0.09012 20 C7 ca M 18 16 14 1.388 119.482 0.068 -0.17584 21 H7 ha E 20 18 16 1.076 119.310 179.964 0.10529 LOOP C7 C2 IMPROPER C1 C7 C2 C3 C8 C4 C3 C2 C5 C3 C4 H4 C4 C6 C5 H5 C5 C7 C6 H6 C6 C2 C7 H7 DONE STOP p-xylene 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.26958 5 H1 hc E 4 3 2 1.087 72.487 64.325 0.07516 6 H2 hc E 4 3 2 1.085 180.000 90.000 0.07227 7 H3 hc E 4 3 2 1.084 72.116 -180.000 0.07235 8 C2 ca M 4 3 2 1.511 68.697 -57.619 0.18522 9 C3 ca M 8 4 3 1.389 121.148 149.459 -0.17209 10 H4 ha E 9 8 4 1.077 119.578 1.441 0.10449 11 C4 ca M 9 8 4 1.384 121.154 -178.518 -0.17155 12 H5 ha E 11 9 8 1.077 119.262 179.973 0.10461 13 C5 ca M 11 9 8 1.390 121.172 -0.115 0.18295 14 C8 c3 3 13 11 9 1.512 121.142 -178.546 -0.26875 15 H8 hc E 14 13 11 1.087 111.124 89.334 0.07509 16 H9 hc E 14 13 11 1.085 111.306 -30.428 0.07226 17 H10 hc E 14 13 11 1.084 111.295 -150.876 0.07213 18 C6 ca M 13 11 9 1.389 117.652 0.170 -0.17028 19 H6 ha E 18 13 11 1.077 119.556 179.932 0.10421 20 C7 ca M 18 13 11 1.385 121.200 -0.200 -0.17332 21 H7 ha E 20 18 13 1.076 119.277 -179.949 0.10482 LOOP C7 C2 IMPROPER C1 C7 C2 C3 C4 C2 C3 H4 C5 C3 C4 H5 C8 C4 C5 C6 C5 C7 C6 H6 C6 C2 C7 H7 DONE STOP propylbenzene 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 C9 c3 M 3 2 1 1.540 111.208 180.000 -0.19520 5 H10 hc E 4 3 2 1.086 88.154 -69.963 0.03778 6 H11 hc E 4 3 2 1.086 140.737 46.179 0.03999 7 H12 hc E 4 3 2 1.086 33.475 56.920 0.03998 8 C8 c3 M 4 3 2 1.528 94.881 178.984 0.23619 9 H8 hc E 8 4 3 1.086 109.733 31.668 -0.04372 10 H9 hc E 8 4 3 1.087 109.719 148.129 -0.04363 11 C7 c3 M 8 4 3 1.536 112.615 -90.111 -0.13773 12 H6 hc E 11 8 4 1.087 109.078 -57.932 0.03640 13 H7 hc E 11 8 4 1.087 109.066 57.948 0.03644 14 C1 ca M 11 8 4 1.514 113.041 -179.994 0.09132 15 C2 ca M 14 11 8 1.391 120.890 89.287 -0.14043 16 H1 ha E 15 14 11 1.077 119.471 1.785 0.09520 17 C3 ca M 15 14 11 1.385 121.023 -178.372 -0.08526 18 H2 ha E 17 15 14 1.075 119.812 -179.889 0.08391 19 C4 ca M 17 15 14 1.386 120.147 -0.094 -0.08571 20 H3 ha E 19 17 15 1.076 120.253 -179.802 0.08105 21 C5 ca M 19 17 15 1.385 119.443 -0.048 -0.08532 22 H4 ha E 21 19 17 1.076 120.054 -179.761 0.08377 23 C6 ca M 21 19 17 1.386 120.159 0.095 -0.14022 24 H5 ha E 23 21 19 1.077 119.467 -179.765 0.09520 LOOP C6 C1 IMPROPER C7 C2 C1 C6 C1 C3 C2 H1 C2 C4 C3 H2 C3 C5 C4 H3 C4 C6 C5 H4 C1 C5 C6 H5 DONE STOP 2-propylbenzene 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 C8 c3 M 3 2 1 1.540 111.208 180.000 -0.27426 5 H7 hc E 4 3 2 1.086 89.683 -0.580 0.06952 6 H8 hc E 4 3 2 1.085 118.031 -111.046 0.05349 7 H9 hc E 4 3 2 1.085 18.292 -170.704 0.06556 8 C7 c3 M 4 3 2 1.535 116.876 112.407 0.21494 9 H6 hc E 8 4 3 1.087 107.257 -159.296 -0.00232 10 C9 c3 3 8 4 3 1.535 111.129 -42.392 -0.27420 11 H10 hc E 10 8 4 1.086 110.570 -58.121 0.06950 12 H11 hc E 10 8 4 1.085 111.106 -178.242 0.05348 13 H12 hc E 10 8 4 1.086 111.426 61.529 0.06553 14 C1 ca M 8 4 3 1.523 111.982 83.680 0.09799 15 C2 ca M 14 8 4 1.390 120.513 117.216 -0.17823 16 H1 ha E 15 14 8 1.077 119.453 0.000 0.08479 17 C3 ca M 15 14 8 1.387 121.202 -180.000 -0.03960 18 H2 ha E 17 15 14 1.076 119.713 180.000 0.07715 19 C4 ca M 17 15 14 1.383 120.207 0.000 -0.12930 20 H3 ha E 19 17 15 1.075 120.416 180.000 0.08865 21 C5 ca M 19 17 15 1.387 119.257 0.000 -0.04796 22 H4 ha E 21 19 17 1.076 119.971 180.000 0.07647 23 C6 ca M 21 19 17 1.384 120.337 0.000 -0.16814 24 H5 ha E 23 21 19 1.076 118.990 180.000 0.09694 LOOP C6 C1 IMPROPER C7 C2 C1 C6 C1 C3 C2 H1 C2 C4 C3 H2 C3 C5 C4 H3 C4 C6 C5 H4 C1 C5 C6 H5 DONE STOP butylbenzene 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 C10 c3 M 3 2 1 1.540 111.208 180.000 -0.22291 5 H12 hc E 4 3 2 1.086 85.087 0.265 0.05203 6 H13 hc E 4 3 2 1.087 38.711 -126.263 0.04372 7 H14 hc E 4 3 2 1.086 145.932 -114.460 0.04371 8 C9 c3 M 4 3 2 1.528 91.950 111.474 0.14752 9 H10 hc E 8 4 3 1.088 109.353 -143.479 -0.02844 10 H11 hc E 8 4 3 1.088 109.349 -27.579 -0.02851 11 C8 c3 M 8 4 3 1.529 112.944 94.472 0.13733 12 H8 hc E 11 8 4 1.088 109.566 -58.037 -0.02668 13 H9 hc E 11 8 4 1.089 109.547 58.083 -0.02665 14 C7 c3 M 11 8 4 1.535 113.003 179.974 -0.24153 15 H6 hc E 14 11 8 1.087 109.142 -57.947 0.05330 16 H7 hc E 14 11 8 1.087 109.144 57.952 0.05334 17 C1 ca M 14 11 8 1.514 113.055 -179.989 0.18677 18 C2 ca M 17 14 11 1.391 120.890 89.287 -0.17852 19 H1 ha E 18 17 14 1.077 119.471 1.785 0.10522 20 C3 ca M 18 17 14 1.385 121.023 -178.372 -0.07443 21 H2 ha E 20 18 17 1.075 119.812 -179.889 0.08345 22 C4 ca M 20 18 17 1.386 120.147 -0.094 -0.09746 23 H3 ha E 22 20 18 1.076 120.253 -179.802 0.08337 24 C5 ca M 22 20 18 1.385 119.443 -0.048 -0.07436 25 H4 ha E 24 22 20 1.076 120.054 -179.761 0.08335 26 C6 ca M 24 22 20 1.386 120.159 0.095 -0.17911 27 H5 ha E 26 24 22 1.077 119.467 -179.765 0.10551 LOOP C6 C1 IMPROPER C7 C2 C1 C6 C1 C3 C2 H1 C2 C4 C3 H2 C3 C5 C4 H3 C4 C6 C5 H4 C1 C5 C6 H5 DONE STOP 2-butylbenzene 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 C10 c3 M 3 2 1 1.540 111.208 180.000 -0.12721 5 H12 hc E 4 3 2 1.086 69.800 -74.464 0.03053 6 H13 hc E 4 3 2 1.084 55.955 54.789 0.02749 7 H14 hc E 4 3 2 1.086 159.102 12.064 0.02424 8 C9 c3 M 4 3 2 1.530 88.464 173.089 0.09540 9 H10 hc E 8 4 3 1.086 108.826 121.127 -0.03021 10 H11 hc E 8 4 3 1.087 109.395 5.532 -0.01463 11 C7 c3 M 8 4 3 1.542 114.444 -117.742 0.07309 12 H6 hc E 11 8 4 1.087 107.084 -54.611 0.01117 13 C8 c3 3 11 8 4 1.537 112.726 63.149 -0.20185 14 H7 hc E 13 11 8 1.085 111.310 -62.235 0.05040 15 H8 hc E 13 11 8 1.085 110.562 177.990 0.04478 16 H9 hc E 13 11 8 1.085 111.427 58.164 0.04897 17 C1 ca M 11 8 4 1.523 111.073 -170.958 0.13001 18 C2 ca M 17 11 8 1.389 120.531 114.294 -0.17549 19 H1 ha E 18 17 11 1.077 119.465 0.262 0.08289 20 C3 ca M 18 17 11 1.387 121.262 -179.738 -0.03638 21 H2 ha E 20 18 17 1.076 119.706 -179.939 0.07657 22 C4 ca M 20 18 17 1.383 120.190 0.000 -0.14120 23 H3 ha E 22 20 18 1.075 120.440 -179.938 0.09005 24 C5 ca M 22 20 18 1.387 119.288 0.000 -0.01967 25 H4 ha E 24 22 20 1.075 119.996 -179.938 0.07187 26 C6 ca M 24 22 20 1.384 120.282 0.000 -0.22192 27 H5 ha E 26 24 22 1.075 119.012 -179.939 0.11108 LOOP C6 C1 IMPROPER C7 C2 C1 C6 C1 C3 C2 H1 C2 C4 C3 H2 C3 C5 C4 H3 C4 C6 C5 H4 C1 C5 C6 H5 DONE STOP tert-butylbenzene 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 C8 c3 M 3 2 1 1.540 111.208 180.000 -0.30237 5 H6 hc E 4 3 2 1.086 82.542 -0.957 0.07397 6 H7 hc E 4 3 2 1.084 25.150 -175.267 0.06455 7 H8 hc E 4 3 2 1.086 119.453 -107.477 0.06198 8 C7 c3 M 4 3 2 1.541 120.633 108.380 0.35510 9 C9 c3 3 8 4 3 1.536 107.888 -150.273 -0.28950 10 H9 hc E 9 8 4 1.085 109.523 59.152 0.06998 11 H10 hc E 9 8 4 1.086 111.895 178.217 0.06118 12 H11 hc E 9 8 4 1.085 111.945 -60.009 0.06121 13 C10 c3 3 8 4 3 1.541 109.456 -33.090 -0.30230 14 H12 hc E 13 8 4 1.086 110.312 -60.255 0.07395 15 H13 hc E 13 8 4 1.085 110.881 179.991 0.06201 16 H14 hc E 13 8 4 1.084 111.958 59.506 0.06454 17 C1 ca M 8 4 3 1.539 109.587 87.111 0.08053 18 C2 ca M 17 8 4 1.390 122.999 119.922 -0.16893 19 H1 ha E 18 17 8 1.073 120.526 0.000 0.09218 20 C3 ca M 18 17 8 1.389 121.399 -180.000 -0.05696 21 H2 ha E 20 18 17 1.076 119.359 180.000 0.07864 22 C4 ca M 20 18 17 1.380 120.530 0.000 -0.11335 23 H3 ha E 22 20 18 1.076 120.580 180.000 0.08546 24 C5 ca M 22 20 18 1.387 118.978 0.000 -0.04963 25 H4 ha E 24 22 20 1.075 120.104 180.000 0.07620 26 C6 ca M 24 22 20 1.382 120.233 0.000 -0.17960 27 H5 ha E 26 24 22 1.075 118.379 180.000 0.10118 LOOP C6 C1 IMPROPER C7 C2 C1 C6 C1 C3 C2 H1 C2 C4 C3 H2 C3 C5 C4 H3 C4 C6 C5 H4 C1 C5 C6 H5 DONE STOP tert-amylbenzene 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 C9 c3 M 3 2 1 1.540 111.208 180.000 -0.12804 5 H8 hc E 4 3 2 1.086 89.420 -82.116 0.03169 6 H9 hc E 4 3 2 1.085 139.111 34.093 0.01946 7 H10 hc E 4 3 2 1.084 31.389 43.851 0.01953 8 C8 c3 M 4 3 2 1.531 95.773 168.181 0.11337 9 H6 hc E 8 4 3 1.088 108.713 33.982 -0.04211 10 H7 hc E 8 4 3 1.087 108.777 148.833 -0.04192 11 C7 c3 M 8 4 3 1.552 116.787 -88.530 0.35899 12 C10 c3 3 11 8 4 1.541 110.414 -59.312 -0.30099 13 H11 hc E 12 11 8 1.083 110.518 69.989 0.06574 14 H12 hc E 12 11 8 1.085 110.937 -170.727 0.06034 15 H13 hc E 12 11 8 1.085 112.469 -49.613 0.06109 16 C11 c3 3 11 8 4 1.541 110.488 59.202 -0.30102 17 H14 hc E 16 11 8 1.084 110.496 -69.977 0.06582 18 H15 hc E 16 11 8 1.085 110.912 170.758 0.06023 19 H16 hc E 16 11 8 1.084 112.438 49.620 0.06128 20 C1 ca M 11 8 4 1.542 106.998 179.979 -0.00154 21 C2 ca M 20 11 8 1.394 121.491 88.540 -0.13665 22 H1 ha E 21 20 11 1.074 120.305 2.310 0.08465 23 C3 ca M 21 20 11 1.386 121.639 -177.690 -0.07134 24 H2 ha E 23 21 20 1.075 119.442 -179.816 0.08063 25 C4 ca M 23 21 20 1.384 120.400 0.096 -0.10023 26 H3 ha E 25 23 21 1.076 120.524 -179.814 0.08390 27 C5 ca M 25 23 21 1.383 118.934 0.190 -0.07287 28 H4 ha E 27 25 23 1.076 120.185 179.855 0.08104 29 C6 ca M 27 25 23 1.386 120.416 -0.141 -0.13518 30 H5 ha E 29 27 25 1.073 118.084 179.923 0.08415 LOOP C6 C1 IMPROPER C7 C2 C1 C6 C1 C3 C2 H1 C2 C4 C3 H2 C3 C5 C4 H3 C4 C6 C5 H4 C1 C5 C6 H5 DONE STOP naphthalene 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 C1 ca M 3 2 1 1.540 111.208 180.000 -0.19125 5 H1 ha E 4 3 2 1.076 59.575 -180.000 0.10561 6 C2 ca M 4 3 2 1.358 180.000 90.000 -0.07457 7 H2 ha E 6 4 3 1.075 120.214 -90.000 0.08680 8 C3 ca M 6 4 3 1.417 120.256 90.000 -0.07210 9 H3 ha E 8 6 4 1.075 119.510 -180.000 0.08626 10 C4 ca M 8 6 4 1.358 120.234 0.000 -0.19381 11 H4 ha E 10 8 6 1.076 120.376 -180.000 0.10599 12 C5 ca M 10 8 6 1.420 120.800 0.000 0.14960 13 C6 ca M 12 10 8 1.420 122.082 -180.000 -0.19622 14 H5 ha E 13 12 10 1.076 118.784 0.000 0.10675 15 C7 ca M 13 12 10 1.358 120.791 180.000 -0.07002 16 H6 ha E 15 13 12 1.075 120.214 -180.000 0.08562 17 C8 ca M 15 13 12 1.417 120.256 0.000 -0.07364 18 H7 ha E 17 15 13 1.075 119.510 -180.000 0.08643 19 C9 ca M 17 15 13 1.358 120.234 0.000 -0.19386 20 H8 ha E 19 17 15 1.076 120.376 -180.000 0.10656 21 C10 ca M 19 17 15 1.420 120.800 0.000 0.14585 LOOP C10 C1 C10 C5 IMPROPER C10 C2 C1 H1 C1 C3 C2 H2 C2 C4 C3 H3 C5 C3 C4 H4 C6 C10 C5 C4 C5 C7 C6 H5 C6 C8 C7 H6 C7 C9 C8 H7 C8 C10 C9 H8 C5 C9 C10 C1 DONE STOP anthracene 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 C1 ca M 3 2 1 1.540 111.208 180.000 -0.16784 5 H1 ha E 4 3 2 1.076 59.383 -180.000 0.09949 6 C2 ca M 4 3 2 1.348 180.000 90.000 -0.08017 7 H2 ha E 6 4 3 1.075 120.333 -90.000 0.08716 8 C3 ca M 6 4 3 1.433 120.449 90.000 -0.07717 9 H3 ha E 8 6 4 1.075 119.117 -180.000 0.08659 10 C4 ca M 8 6 4 1.347 120.513 0.000 -0.17119 11 H4 ha E 10 8 6 1.076 120.583 -180.000 0.10006 12 C5 ca M 10 8 6 1.436 120.914 0.000 0.14988 13 C6 ca M 12 10 8 1.390 122.168 -180.000 -0.30639 14 H5 ha E 13 12 10 1.077 119.237 0.000 0.13406 15 C7 ca M 13 12 10 1.389 121.529 180.000 0.14999 16 C8 ca M 15 13 12 1.436 122.160 -180.000 -0.17213 17 H6 ha E 16 15 13 1.076 118.461 0.000 0.10027 18 C9 ca M 16 15 13 1.347 120.923 180.000 -0.07488 19 H7 ha E 18 16 15 1.076 120.379 -180.000 0.08593 20 C10 ca M 18 16 15 1.433 120.484 0.000 -0.08211 21 H8 ha E 20 18 16 1.075 119.152 -180.000 0.08765 22 C11 ca M 20 18 16 1.347 120.478 0.000 -0.16714 23 H9 ha E 22 20 18 1.075 120.629 -180.000 0.09971 24 C12 ca M 22 20 18 1.437 120.913 0.000 0.14166 25 C13 ca M 24 22 20 1.389 122.131 -180.000 -0.29869 26 H10 ha E 25 24 22 1.077 119.273 0.000 0.13249 27 C14 ca M 25 24 22 1.389 121.494 180.000 0.14278 LOOP C14 C1 C14 C5 C12 C7 IMPROPER C14 C2 C1 H1 C1 C3 C2 H2 C2 C4 C3 H3 C5 C3 C4 H4 C6 C14 C5 C4 C5 C7 C6 H5 C6 C8 C7 C12 C7 C9 C8 H6 C8 C10 C9 H7 C9 C11 C10 H8 C10 C12 C11 H9 C7 C11 C12 C13 C12 C14 C13 H10 C5 C13 C14 C1 DONE STOP phenanthrene 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 C1 ca M 3 2 1 1.540 111.208 180.000 -0.17031 5 H1 ha E 4 3 2 1.076 59.767 -180.000 0.09691 6 C2 ca M 4 3 2 1.366 180.000 90.000 -0.06476 7 H2 ha E 6 4 3 1.075 120.452 -90.000 0.08470 8 C3 ca M 6 4 3 1.402 119.491 90.000 -0.09441 9 H3 ha E 8 6 4 1.075 119.918 -180.000 0.08783 10 C4 ca M 8 6 4 1.369 120.328 0.000 -0.13662 11 H4 ha E 10 8 6 1.073 118.425 -180.000 0.09826 12 C5 ca M 10 8 6 1.410 121.441 0.000 0.02704 13 C6 ca M 12 10 8 1.461 123.024 -180.000 0.00651 14 C7 ca M 13 12 10 1.410 123.015 0.000 -0.12681 15 H5 ha E 14 13 12 1.072 120.197 0.000 0.09574 16 C8 ca M 14 13 12 1.368 121.380 180.000 -0.09778 17 H6 ha E 16 14 13 1.076 119.797 -180.000 0.08783 18 C9 ca M 16 14 13 1.402 120.415 0.000 -0.06118 19 H7 ha E 18 16 14 1.075 120.128 -180.000 0.08367 20 C10 ca M 18 16 14 1.366 119.456 0.000 -0.17374 21 H8 ha E 20 18 16 1.075 120.257 -180.000 0.09703 22 C11 ca M 20 18 16 1.409 120.989 0.000 0.15328 23 C12 ca M 22 20 18 1.441 120.326 -180.000 -0.18424 24 H9 ha E 23 22 20 1.076 118.306 0.000 0.11237 25 C13 ca M 23 22 20 1.339 121.087 180.000 -0.17058 26 H10 ha E 25 23 22 1.076 120.584 -180.000 0.10976 27 C14 ca M 25 23 22 1.440 121.102 0.000 0.13952 LOOP C14 C1 C14 C5 C11 C6 IMPROPER C14 C2 C1 H1 C1 C3 C2 H2 C2 C4 C3 H3 C5 C3 C4 H4 C6 C14 C5 C4 C5 C7 C6 C11 C6 C8 C7 H5 C7 C9 C8 H6 C8 C10 C9 H7 C9 C11 C10 H8 C6 C10 C11 C12 C11 C13 C12 H9 C12 C14 C13 H10 C5 C13 C14 C1 DONE STOP acenaphthene 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.05267 5 H1 hc E 4 3 2 1.085 73.116 58.194 0.03255 6 H2 hc E 4 3 2 1.085 180.000 90.000 0.03255 7 C2 c3 M 4 3 2 1.563 68.655 -180.000 -0.05318 8 H3 hc E 7 4 3 1.084 111.320 -60.833 0.03279 9 H4 hc E 7 4 3 1.085 111.301 180.000 0.03288 10 C3 ca M 7 4 3 1.518 104.894 59.574 0.10817 11 C4 ca M 10 7 4 1.359 132.328 179.981 -0.22442 12 H5 ha E 11 10 7 1.076 121.865 0.050 0.10626 13 C5 ca M 11 10 7 1.423 118.691 -179.971 -0.00836 14 H6 ha E 13 11 10 1.077 118.453 -179.954 0.08019 15 C6 ca M 13 11 10 1.365 122.378 -0.010 -0.27269 16 H7 ha E 15 13 11 1.076 120.087 -179.963 0.11909 17 C7 ca M 15 13 11 1.420 120.003 -0.003 0.24952 18 C8 ca M 17 15 13 1.421 127.282 179.985 -0.27247 19 H8 ha E 18 17 15 1.076 119.864 0.007 0.11882 20 C9 ca M 18 17 15 1.365 120.005 -179.977 -0.00775 21 H9 ha E 20 18 17 1.076 119.186 179.979 0.07977 22 C10 ca M 20 18 17 1.423 122.398 0.020 -0.22447 23 H10 ha E 22 20 18 1.077 119.456 -179.997 0.10624 24 C11 ca M 22 20 18 1.359 118.668 -0.023 0.10860 25 C12 ca M 24 22 20 1.408 118.859 0.015 -0.09142 LOOP C11 C1 C12 C3 C12 C7 IMPROPER C2 C4 C3 C12 C5 C3 C4 H5 C4 C6 C5 H6 C5 C7 C6 H7 C6 C8 C7 C12 C7 C9 C8 H8 C8 C10 C9 H9 C9 C11 C10 H10 C1 C10 C11 C12 C7 C11 C12 C3 DONE STOP p-chlorotoluene 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 C3 ca M 3 2 1 1.540 111.208 180.000 -0.00254 5 H2 ha E 4 3 2 1.074 154.867 179.874 0.07620 6 C2 ca M 4 3 2 1.385 84.573 -0.042 -0.22798 7 H1 ha E 6 4 3 1.076 118.928 179.912 0.11578 8 C1 ca M 6 4 3 1.390 121.328 0.070 0.23632 9 C7 c3 3 8 6 4 1.511 120.943 -178.678 -0.28804 10 H5 hc E 9 8 6 1.087 110.894 89.401 0.08137 11 H6 hc E 9 8 6 1.084 111.270 -30.375 0.07779 12 H7 hc E 9 8 6 1.084 111.280 -150.876 0.07782 13 C6 ca M 8 6 4 1.390 118.053 0.138 -0.22879 14 H4 ha E 13 8 6 1.076 119.701 179.748 0.11608 15 C5 ca M 13 8 6 1.385 121.364 -0.140 -0.00257 16 H3 ha E 15 13 8 1.073 120.608 179.930 0.07622 17 C4 ca M 15 13 8 1.382 119.262 0.003 -0.03026 18 Cl1 cl M 17 15 13 1.745 119.644 179.857 -0.07739 LOOP C4 C3 IMPROPER C4 C2 C3 H2 C3 C1 C2 H1 C7 C6 C1 C2 C5 C1 C6 H4 C6 C4 C5 H3 C5 C3 C4 Cl1 DONE STOP fluoromethane 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 C1 c3 M 3 2 1 1.540 111.208 180.000 0.06610 5 H1 h1 E 4 3 2 1.082 70.169 -59.075 0.03153 6 H2 h1 E 4 3 2 1.082 180.000 90.000 0.03154 7 H3 h1 E 4 3 2 1.082 70.175 -180.000 0.03157 8 F1 f M 4 3 2 1.365 70.924 60.453 -0.16075 LOOP IMPROPER DONE STOP 1,1-difluoroethane 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 C2 c3 M 3 2 1 1.540 111.208 180.000 -0.25498 5 H2 hc E 4 3 2 1.083 110.092 -180.000 0.07339 6 H3 hc E 4 3 2 1.083 110.085 59.654 0.07342 7 H4 hc E 4 3 2 1.084 109.293 -60.151 0.08767 8 C1 c3 M 4 3 2 1.502 0.000 -90.000 0.33503 9 H1 h2 E 8 4 3 1.079 113.770 45.000 0.02328 10 F2 f E 8 4 3 1.346 110.029 45.000 -0.16894 11 F1 f M 8 4 3 1.346 110.033 45.000 -0.16886 LOOP IMPROPER DONE STOP tetrafluoromethane 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 F1 f M 3 2 1 1.540 111.208 180.000 -0.10820 5 C1 c3 M 4 3 2 1.302 109.471 -120.011 0.43276 6 F3 f E 5 4 3 1.301 109.477 -59.987 -0.10817 7 F4 f E 5 4 3 1.302 109.454 60.012 -0.10821 8 F2 f M 5 4 3 1.302 109.471 -180.000 -0.10818 LOOP IMPROPER DONE STOP hexafluoroethane 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 F1 f M 3 2 1 1.540 111.208 180.000 -0.07914 5 C2 c3 M 4 3 2 1.311 38.142 145.721 0.23682 6 F2 f E 5 4 3 1.312 109.137 120.392 -0.07917 7 F3 f E 5 4 3 1.311 109.164 -120.438 -0.07909 8 C1 c3 M 5 4 3 1.526 109.805 0.000 0.23988 9 F5 f E 8 5 4 1.311 109.786 -60.021 -0.07984 10 F6 f E 8 5 4 1.311 109.796 59.999 -0.07970 11 F4 f M 8 5 4 1.311 109.805 180.000 -0.07976 LOOP IMPROPER DONE STOP octafluoropropane 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 F1 f M 3 2 1 1.540 111.208 180.000 -0.08492 5 C3 c3 M 4 3 2 1.310 39.145 -0.000 0.32717 6 F2 f E 5 4 3 1.312 108.966 120.598 -0.09673 7 F3 f E 5 4 3 1.312 108.966 -120.598 -0.09673 8 C2 c3 M 5 4 3 1.532 108.897 0.000 0.02208 9 F4 f E 8 5 4 1.327 107.840 -58.943 -0.05970 10 F5 f E 8 5 4 1.327 107.840 58.943 -0.05970 11 C1 c3 M 8 5 4 1.531 116.065 -180.000 0.32647 12 F7 f E 11 8 5 1.312 110.508 -60.355 -0.09658 13 F8 f E 11 8 5 1.312 110.508 60.355 -0.09657 14 F6 f M 11 8 5 1.310 108.878 180.000 -0.08479 LOOP IMPROPER DONE STOP fluorobenzene 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 F1 f M 3 2 1 1.540 111.208 180.000 -0.14226 5 C1 ca M 4 3 2 1.331 92.800 -180.000 0.25790 6 C2 ca M 5 4 3 1.378 118.844 180.000 -0.19262 7 H1 ha E 6 5 4 1.074 119.659 0.000 0.11183 8 C3 ca M 6 5 4 1.386 118.484 -180.000 -0.03970 9 H2 ha E 8 6 5 1.075 119.433 180.000 0.08600 10 C4 ca M 8 6 5 1.386 120.517 0.000 -0.14244 11 H3 ha E 10 8 6 1.074 120.182 180.000 0.09590 12 C5 ca M 10 8 6 1.386 119.684 0.000 -0.04060 13 H4 ha E 12 10 8 1.075 120.103 180.000 0.08622 14 C6 ca M 12 10 8 1.386 120.544 0.000 -0.19197 15 H5 ha E 14 12 10 1.073 121.923 180.000 0.11174 LOOP C6 C1 IMPROPER C6 C2 C1 F1 C1 C3 C2 H1 C2 C4 C3 H2 C5 C3 C4 H3 C6 C4 C5 H4 C5 C1 C6 H5 DONE STOP 2-chloro-1,1,1-trifluoroethane 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 Cl1 cl M 3 2 1 1.540 111.208 180.000 -0.04571 5 C2 c3 M 4 3 2 1.771 83.843 -87.168 -0.32258 6 H1 h1 E 5 4 3 1.077 108.613 144.943 0.16024 7 H2 h1 E 5 4 3 1.078 108.609 -95.419 0.16029 8 C1 c3 M 5 4 3 1.512 112.195 24.766 0.41183 9 F2 f E 8 5 4 1.316 112.242 -60.990 -0.11841 10 F3 f E 8 5 4 1.316 112.254 60.985 -0.11848 11 F1 f M 8 5 4 1.324 108.463 -179.988 -0.12718 LOOP IMPROPER DONE STOP chlorofluoromethane 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 F1 f M 3 2 1 1.540 111.208 180.000 -0.09456 5 C1 c3 M 4 3 2 1.342 109.461 0.000 -0.00624 6 H1 h2 E 5 4 3 1.075 109.454 -56.744 0.09621 7 H2 h2 E 5 4 3 1.076 109.461 -180.000 0.09602 8 Cl1 cl M 5 4 3 1.772 109.881 61.620 -0.09142 LOOP IMPROPER DONE STOP chlorotrifluoromethane 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 F1 f M 3 2 1 1.540 111.208 180.000 -0.04725 5 C1 c3 M 4 3 2 1.306 108.665 118.056 0.16304 6 F3 f E 5 4 3 1.306 108.645 61.927 -0.04707 7 Cl1 cl E 5 4 3 1.747 110.259 -59.049 -0.02163 8 F2 f M 5 4 3 1.306 108.665 180.000 -0.04710 LOOP IMPROPER DONE STOP dichlorodifluoromethane 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 F1 f M 3 2 1 1.540 111.208 180.000 0.00288 5 C1 c3 M 4 3 2 1.313 107.878 -118.493 -0.04679 6 Cl1 cl E 5 4 3 1.752 109.155 -61.504 0.02066 7 Cl2 cl E 5 4 3 1.752 109.152 61.510 0.02049 8 F2 f M 5 4 3 1.313 107.878 -180.000 0.00276 LOOP IMPROPER DONE STOP fluorotrichloromethane 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 Cl1 cl M 3 2 1 1.540 111.208 180.000 0.05681 5 C1 c3 M 4 3 2 1.758 110.900 -123.700 -0.21182 6 Cl3 cl E 5 4 3 1.758 110.914 -56.309 0.05688 7 F1 f E 5 4 3 1.322 108.021 61.862 0.04123 8 Cl2 cl M 5 4 3 1.758 110.900 -180.000 0.05690 LOOP IMPROPER DONE STOP 1,1,2-trichloro-1,2,2-trifluoroethane 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 F1 f M 3 2 1 1.540 111.208 180.000 -0.00110 5 C2 c3 M 4 3 2 1.318 39.381 144.980 0.01868 6 F2 f E 5 4 3 1.315 108.471 118.618 -0.00788 7 Cl1 cl E 5 4 3 1.753 108.667 -122.148 0.02959 8 C1 c3 M 5 4 3 1.549 107.942 0.000 -0.21445 9 Cl2 cl E 8 5 4 1.759 109.396 55.709 0.07176 10 Cl3 cl E 8 5 4 1.754 111.718 178.718 0.06531 11 F3 f M 8 5 4 1.326 107.125 -61.768 0.03808 LOOP IMPROPER DONE STOP 1,1,2,2-tetrachlorodifluoroethane 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 Cl1 cl M 3 2 1 1.540 111.208 180.000 0.07785 5 C2 c3 M 4 3 2 1.760 32.198 145.208 -0.20986 6 Cl2 cl E 5 4 3 1.759 109.629 122.630 0.07785 7 F1 f E 5 4 3 1.325 108.844 -118.434 0.05400 8 C1 c3 M 5 4 3 1.559 110.818 0.000 -0.20902 9 Cl4 cl E 8 5 4 1.759 110.814 -58.061 0.07774 10 F2 f E 8 5 4 1.325 107.843 60.961 0.05376 11 Cl3 cl M 8 5 4 1.760 110.818 -180.000 0.07768 LOOP IMPROPER DONE STOP chloropentafluoroethane 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 F1 f M 3 2 1 1.540 111.208 180.000 -0.01945 5 C2 c3 M 4 3 2 1.318 39.098 144.054 -0.02992 6 F2 f E 5 4 3 1.318 108.590 116.953 -0.01951 7 Cl1 cl E 5 4 3 1.749 109.853 -122.865 0.01728 8 C1 c3 M 5 4 3 1.532 108.043 0.000 0.28863 9 F4 f E 8 5 4 1.310 110.509 178.122 -0.08418 10 F5 f E 8 5 4 1.310 110.511 -60.822 -0.08431 11 F3 f M 8 5 4 1.312 108.670 58.656 -0.06853 LOOP IMPROPER DONE STOP 1,1-dichorotetrafluoroethane 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 F1 f M 3 2 1 1.540 111.208 180.000 -0.06922 5 C2 c3 M 4 3 2 1.311 38.492 145.083 0.30941 6 F2 f E 5 4 3 1.311 108.426 119.426 -0.06913 7 F3 f E 5 4 3 1.309 109.122 -121.884 -0.07892 8 C1 c3 M 5 4 3 1.540 109.515 0.000 -0.24903 9 Cl2 cl E 8 5 4 1.755 110.579 -58.627 0.06186 10 F4 f E 8 5 4 1.328 106.207 59.359 0.03316 11 Cl1 cl M 8 5 4 1.755 110.593 177.385 0.06188 LOOP IMPROPER DONE STOP 1,2-dichlorotetrafluoroethane 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 Cl1 cl M 3 2 1 1.540 111.208 180.000 0.02101 5 C2 c3 M 4 3 2 1.753 31.863 147.667 0.03096 6 F1 f E 5 4 3 1.316 109.472 120.415 -0.02722 7 F2 f E 5 4 3 1.317 109.468 -120.407 -0.02707 8 C1 c3 M 5 4 3 1.539 111.177 0.000 0.04238 9 F3 f E 8 5 4 1.316 108.907 -59.250 -0.02960 10 F4 f E 8 5 4 1.317 108.903 59.258 -0.02950 11 Cl2 cl M 8 5 4 1.752 111.160 -180.000 0.01905 LOOP IMPROPER DONE STOP 1-bromo-1-chloro-2,2,2-trifluoroethane 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 F1 f M 3 2 1 1.540 111.208 180.000 -0.09849 5 C2 c3 M 4 3 2 1.318 70.217 0.000 0.39690 6 F2 f E 5 4 3 1.317 107.750 119.373 -0.10570 7 F3 f E 5 4 3 1.311 108.447 -123.241 -0.08963 8 C1 c3 M 5 4 3 1.525 109.783 0.000 -0.44353 9 H1 h2 E 8 5 4 1.075 108.276 60.596 0.25862 10 Br1 br E 8 5 4 1.930 110.153 177.280 0.04217 11 Cl1 cl M 8 5 4 1.760 110.976 -58.361 0.03966 LOOP IMPROPER DONE STOP bromotrifluoromethane 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 F1 f M 3 2 1 1.540 111.208 180.000 -0.02651 5 C1 c3 M 4 3 2 1.306 108.759 118.285 0.08249 6 F3 f E 5 4 3 1.306 108.752 61.714 -0.02629 7 Br1 br E 5 4 3 1.918 110.151 -59.143 -0.00332 8 F2 f M 5 4 3 1.306 108.759 180.000 -0.02637 LOOP IMPROPER DONE STOP 1-bromo-1,2,2,2-tetrafluoroethane 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 F1 f M 3 2 1 1.540 111.208 180.000 -0.09545 5 C2 c3 M 4 3 2 1.318 71.235 0.000 0.36669 6 F2 f E 5 4 3 1.316 108.199 119.965 -0.11527 7 F3 f E 5 4 3 1.311 108.348 -122.023 -0.09481 8 C1 c3 M 5 4 3 1.519 108.765 0.000 -0.22546 9 H1 h2 E 8 5 4 1.075 110.012 60.797 0.19253 10 Br1 br E 8 5 4 1.925 111.259 -179.681 0.00041 11 F4 f M 8 5 4 1.339 107.746 -59.190 -0.02863 LOOP IMPROPER DONE STOP chloromethane 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.19589 5 H1 h1 E 4 3 2 1.078 69.537 -57.490 0.10160 6 H2 h1 E 4 3 2 1.078 180.000 90.000 0.10144 7 H3 h1 E 4 3 2 1.078 69.531 -180.000 0.10159 8 Cl1 cl M 4 3 2 1.784 71.541 61.254 -0.10874 LOOP IMPROPER DONE STOP dichloromethane 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 Cl1 cl M 3 2 1 1.540 111.208 180.000 -0.04428 5 C1 c3 M 4 3 2 1.768 108.230 0.000 -0.21871 6 H1 h2 E 5 4 3 1.074 108.217 59.487 0.15381 7 H2 h2 E 5 4 3 1.074 108.230 -180.000 0.15354 8 Cl2 cl M 5 4 3 1.768 112.857 -60.244 -0.04437 LOOP IMPROPER DONE STOP tetrachloromethane 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 Cl1 cl M 3 2 1 1.540 111.208 180.000 0.09019 5 C1 c3 M 4 3 2 1.766 109.478 -120.014 -0.36075 6 Cl3 cl E 5 4 3 1.766 109.474 -59.982 0.09018 7 Cl4 cl E 5 4 3 1.766 109.442 60.005 0.09002 8 Cl2 cl M 5 4 3 1.766 109.478 -180.000 0.09036 LOOP IMPROPER DONE STOP chloroethane 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.03602 5 H1 hc E 4 3 2 1.086 71.526 -62.340 0.02412 6 H2 hc E 4 3 2 1.083 180.000 90.000 0.02445 7 H3 hc E 4 3 2 1.083 71.481 -180.000 0.02441 8 C2 c3 M 4 3 2 1.518 68.953 57.690 -0.00274 9 H4 h1 E 8 4 3 1.079 111.785 0.774 0.05635 10 H5 h1 E 8 4 3 1.079 111.760 -121.632 0.05628 11 Cl1 cl M 8 4 3 1.799 111.524 119.586 -0.14684 LOOP IMPROPER DONE STOP 1,1-dichloroethane 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 C2 c3 M 3 2 1 1.540 111.208 180.000 -0.09303 5 H2 hc E 4 3 2 1.083 109.472 -180.000 0.05740 6 H3 hc E 4 3 2 1.083 109.465 60.499 0.05734 7 H4 hc E 4 3 2 1.082 110.616 -59.764 0.06224 8 C1 c3 M 4 3 2 1.516 0.000 -90.000 -0.09414 9 H1 h2 E 8 4 3 1.074 111.917 45.000 0.14325 10 Cl2 cl E 8 4 3 1.782 110.946 45.000 -0.06656 11 Cl1 cl M 8 4 3 1.783 110.938 45.000 -0.06649 LOOP IMPROPER DONE STOP E-1,2-dichloroethane 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 Cl1 cl M 3 2 1 1.540 111.208 180.000 -0.11244 5 C2 c3 M 4 3 2 1.792 72.593 -60.226 -0.05944 6 H3 h1 E 5 4 3 1.077 107.435 -117.884 0.08573 7 H4 h1 E 5 4 3 1.078 107.407 -0.000 0.08588 8 C1 c3 M 5 4 3 1.516 109.397 121.035 -0.05789 9 H1 h1 E 8 5 4 1.077 111.411 -61.362 0.08544 10 H2 h1 E 8 5 4 1.078 111.387 61.412 0.08536 11 Cl2 cl M 8 5 4 1.792 109.424 -179.989 -0.11264 LOOP IMPROPER DONE STOP 1,1,1-trichloroethane 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 C2 c3 M 3 2 1 1.540 111.208 180.000 -0.26190 5 H1 hc E 4 3 2 1.081 137.919 -33.339 0.12584 6 H2 hc E 4 3 2 1.082 93.923 -158.356 0.12593 7 H3 hc E 4 3 2 1.081 93.925 91.807 0.12543 8 C1 c3 M 4 3 2 1.521 28.442 -33.339 -0.17774 9 Cl2 cl E 8 4 3 1.778 109.874 119.942 0.02081 10 Cl3 cl E 8 4 3 1.778 109.924 -120.059 0.02073 11 Cl1 cl M 8 4 3 1.778 109.885 -0.027 0.02091 LOOP IMPROPER DONE STOP 1,1,2-trichloroethane 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 Cl1 cl M 3 2 1 1.540 111.208 180.000 -0.07366 5 C2 c3 M 4 3 2 1.781 68.458 118.205 -0.15152 6 H2 h1 E 5 4 3 1.077 107.161 119.376 0.12929 7 H3 h1 E 5 4 3 1.078 108.312 -122.148 0.13740 8 C1 c3 M 5 4 3 1.521 111.542 0.000 -0.16697 9 H1 h2 E 8 5 4 1.074 111.347 52.336 0.18427 10 Cl3 cl E 8 5 4 1.771 112.258 -67.958 -0.02586 11 Cl2 cl M 8 5 4 1.781 108.226 169.661 -0.03296 LOOP IMPROPER DONE STOP 1,1,1,2-tetrachloroethane 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 Cl1 cl M 3 2 1 1.540 111.208 180.000 -0.01713 5 C2 c3 M 4 3 2 1.772 81.987 -86.340 -0.31129 6 H1 h1 E 5 4 3 1.078 107.877 145.309 0.19896 7 H2 h1 E 5 4 3 1.078 107.882 -95.998 0.19919 8 C1 c3 M 5 4 3 1.532 114.208 24.690 -0.24743 9 Cl3 cl E 8 5 4 1.768 111.261 -61.539 0.06614 10 Cl4 cl E 8 5 4 1.768 111.315 61.536 0.06613 11 Cl2 cl M 8 5 4 1.781 106.008 179.985 0.04544 LOOP IMPROPER DONE STOP 1,1,2,2-tetrachloroethane 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 Cl1 cl M 3 2 1 1.540 111.208 180.000 0.01054 5 C2 c3 M 4 3 2 1.773 69.288 -119.239 -0.26577 6 H2 h2 E 5 4 3 1.075 107.804 -120.737 0.24414 7 Cl2 cl E 5 4 3 1.773 109.411 122.284 0.01054 8 C1 c3 M 5 4 3 1.536 110.712 -0.000 -0.26295 9 H1 h2 E 8 5 4 1.075 110.306 60.761 0.24335 10 Cl4 cl E 8 5 4 1.773 110.742 -58.478 0.01008 11 Cl3 cl M 8 5 4 1.773 110.742 180.000 0.01008 LOOP IMPROPER DONE STOP pentachloroethane 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 Cl1 cl M 3 2 1 1.540 111.208 180.000 0.05999 5 C2 c3 M 4 3 2 1.767 82.717 15.860 -0.37568 6 H1 h2 E 5 4 3 1.075 107.322 -142.985 0.28729 7 Cl2 cl E 5 4 3 1.767 110.017 100.518 0.06009 8 C1 c3 M 5 4 3 1.553 112.346 -25.470 -0.32597 9 Cl4 cl E 8 5 4 1.774 108.472 -59.154 0.08879 10 Cl5 cl E 8 5 4 1.762 112.208 62.350 0.11666 11 Cl3 cl M 8 5 4 1.775 108.454 -176.132 0.08883 LOOP IMPROPER DONE STOP hexachloroethane 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 Cl1 cl M 3 2 1 1.540 111.208 180.000 0.14310 5 C2 c3 M 4 3 2 1.769 32.718 144.065 -0.43018 6 Cl2 cl E 5 4 3 1.769 108.817 120.773 0.14305 7 Cl3 cl E 5 4 3 1.769 108.832 -120.803 0.14310 8 C1 c3 M 5 4 3 1.582 110.118 0.000 -0.42617 9 Cl5 cl E 8 5 4 1.769 110.109 -60.006 0.14231 10 Cl6 cl E 8 5 4 1.769 110.126 59.977 0.14233 11 Cl4 cl M 8 5 4 1.769 110.135 180.000 0.14246 LOOP IMPROPER DONE STOP 1-chloropropane 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 C3 c3 M 3 2 1 1.540 111.208 180.000 -0.17263 5 H5 hc E 4 3 2 1.085 68.072 -179.487 0.03818 6 H6 hc E 4 3 2 1.086 71.373 61.767 0.03861 7 H7 hc E 4 3 2 1.085 174.851 144.189 0.03872 8 C2 c3 M 4 3 2 1.529 73.317 -58.426 0.22040 9 H3 hc E 8 4 3 1.085 110.142 -117.023 -0.02568 10 H4 hc E 8 4 3 1.085 110.115 0.791 -0.02548 11 C1 c3 M 8 4 3 1.521 111.138 121.870 -0.16203 12 H1 h1 E 11 8 4 1.079 111.626 -61.043 0.09143 13 H2 h1 E 11 8 4 1.080 111.606 61.042 0.09130 14 Cl1 cl M 11 8 4 1.798 111.755 179.990 -0.13283 LOOP IMPROPER DONE STOP 2-chloropropane 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.23434 5 H1 hc E 4 3 2 1.083 71.539 -62.338 0.06200 6 H2 hc E 4 3 2 1.086 180.000 90.000 0.07478 7 H3 hc E 4 3 2 1.084 71.548 -180.000 0.07530 8 C2 c3 M 4 3 2 1.521 70.722 59.057 0.15484 9 H4 h1 E 8 4 3 1.079 110.103 -116.737 0.05179 10 Cl1 cl E 8 4 3 1.816 109.339 -2.679 -0.16175 11 C3 c3 M 8 4 3 1.521 113.249 119.488 -0.23613 12 H5 hc E 11 8 4 1.083 111.187 -179.811 0.06246 13 H6 hc E 11 8 4 1.087 109.290 60.533 0.07527 14 H7 hc E 11 8 4 1.084 110.855 -59.003 0.07578 LOOP IMPROPER DONE STOP 1,2-dichloropropane 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 C3 c3 M 3 2 1 1.540 111.208 180.000 -0.19771 5 H4 hc E 4 3 2 1.082 69.725 -179.210 0.06150 6 H5 hc E 4 3 2 1.086 62.701 56.112 0.07124 7 H6 hc E 4 3 2 1.084 168.699 98.664 0.06905 8 C2 c3 M 4 3 2 1.524 79.606 -62.683 0.10465 9 H3 h1 E 8 4 3 1.079 110.551 -4.509 0.08312 10 Cl1 cl E 8 4 3 1.801 109.483 -120.255 -0.12662 11 C1 c3 M 8 4 3 1.520 110.855 117.520 -0.26260 12 H1 h1 E 11 8 4 1.080 109.115 -51.351 0.14288 13 H2 h1 E 11 8 4 1.079 111.130 69.255 0.14412 14 Cl2 cl M 11 8 4 1.786 113.297 -169.676 -0.08963 LOOP IMPROPER DONE STOP 1,3-dichloropropane 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 Cl1 cl M 3 2 1 1.540 111.208 180.000 -0.12209 5 C3 c3 M 4 3 2 1.793 111.222 -1.063 -0.14589 6 H5 h1 E 5 4 3 1.080 106.438 61.232 0.08640 7 H6 h1 E 5 4 3 1.080 106.476 177.268 0.08625 8 C2 c3 M 5 4 3 1.523 111.173 -60.739 0.22526 9 H3 hc E 8 5 4 1.083 109.805 -59.079 -0.01742 10 H4 hc E 8 5 4 1.082 109.834 59.011 -0.01731 11 C1 c3 M 8 5 4 1.524 110.045 179.995 -0.14507 12 H1 h1 E 11 8 5 1.080 111.741 -61.141 0.08604 13 H2 h1 E 11 8 5 1.080 111.766 61.130 0.08606 14 Cl2 cl M 11 8 5 1.792 111.164 179.978 -0.12223 LOOP IMPROPER DONE STOP 1-chlorobutane 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 C4 c3 M 3 2 1 1.540 111.208 180.000 -0.20407 5 H7 hc E 4 3 2 1.085 107.207 120.622 0.05033 6 H8 hc E 4 3 2 1.086 108.348 -123.289 0.04017 7 H9 hc E 4 3 2 1.085 0.747 -81.870 0.04009 8 C3 c3 M 4 3 2 1.529 111.207 -0.965 0.16007 9 H5 hc E 8 4 3 1.088 109.292 61.208 -0.03210 10 H6 hc E 8 4 3 1.088 109.351 177.296 -0.03192 11 C2 c3 M 8 4 3 1.531 112.483 -60.728 0.10360 12 H3 hc E 11 8 4 1.085 109.973 -58.806 -0.00697 13 H4 hc E 11 8 4 1.085 109.985 58.740 -0.00674 14 C1 c3 M 11 8 4 1.521 111.463 179.984 -0.16709 15 H1 h1 E 14 11 8 1.079 111.682 -61.093 0.08991 16 H2 h1 E 14 11 8 1.080 111.689 61.086 0.08973 17 Cl1 cl M 14 11 8 1.798 111.736 179.991 -0.12499 LOOP IMPROPER DONE STOP 2-chlorobutane 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.26877 5 H1 hc E 4 3 2 1.083 71.588 -62.462 0.08165 6 H2 hc E 4 3 2 1.086 180.000 90.000 0.08065 7 H3 hc E 4 3 2 1.084 71.548 -180.000 0.07698 8 C2 c3 M 4 3 2 1.521 70.567 58.892 0.05980 9 H4 h1 E 8 4 3 1.080 110.119 -117.432 0.06986 10 Cl1 cl E 8 4 3 1.818 108.755 -3.715 -0.15013 11 C3 c3 M 8 4 3 1.526 112.911 119.148 0.07023 12 H5 hc E 11 8 4 1.088 106.597 52.374 0.01386 13 H6 hc E 11 8 4 1.086 108.952 -62.461 0.01659 14 C4 c3 M 11 8 4 1.528 114.857 173.333 -0.19377 15 H7 hc E 14 11 8 1.084 110.245 -176.730 0.05376 16 H8 hc E 14 11 8 1.084 111.524 63.369 0.04442 17 H9 hc E 14 11 8 1.086 111.099 -57.296 0.04487 LOOP IMPROPER DONE STOP 1,1-dichlorobutane 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 C4 c3 M 3 2 1 1.540 111.208 180.000 -0.21721 5 H6 hc E 4 3 2 1.085 112.779 -59.076 0.05495 6 H7 hc E 4 3 2 1.086 107.470 -177.731 0.04327 7 H8 hc E 4 3 2 1.086 113.035 63.435 0.04414 8 C3 c3 M 4 3 2 1.529 3.902 1.102 0.18090 9 H4 hc E 8 4 3 1.084 109.477 -179.043 -0.03284 10 H5 hc E 8 4 3 1.087 109.421 -62.386 -0.02526 11 C2 c3 M 8 4 3 1.531 111.675 58.942 0.05767 12 H2 hc E 11 8 4 1.086 109.447 -57.125 0.02170 13 H3 hc E 11 8 4 1.085 110.729 60.813 0.03214 14 C1 c3 M 11 8 4 1.522 113.648 -176.351 -0.23521 15 H1 h2 E 14 11 8 1.075 111.793 53.696 0.17088 16 Cl2 cl E 14 11 8 1.784 112.131 -65.361 -0.04655 17 Cl1 cl M 14 11 8 1.784 110.609 171.708 -0.04857 LOOP IMPROPER DONE STOP 1-chloropentane 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 C5 c3 M 3 2 1 1.540 111.208 180.000 -0.17264 5 H9 hc E 4 3 2 1.085 68.091 -179.602 0.04014 6 H10 hc E 4 3 2 1.086 71.482 61.594 0.03461 7 H11 hc E 4 3 2 1.086 174.793 143.246 0.03444 8 C4 c3 M 4 3 2 1.528 73.694 -58.098 0.14494 9 H7 hc E 8 4 3 1.088 109.470 -116.013 -0.03172 10 H8 hc E 8 4 3 1.088 109.390 0.071 -0.03187 11 C3 c3 M 8 4 3 1.530 112.909 122.028 0.01182 12 H5 hc E 11 8 4 1.089 109.181 -57.927 -0.00851 13 H6 hc E 11 8 4 1.089 109.202 57.949 -0.00827 14 C2 c3 M 11 8 4 1.531 112.815 -179.960 0.10430 15 H3 hc E 14 11 8 1.086 109.973 -58.777 -0.01245 16 H4 hc E 14 11 8 1.085 110.012 58.754 -0.01219 17 C1 c3 M 14 11 8 1.520 111.447 179.999 -0.11369 18 H1 h1 E 17 14 11 1.080 111.728 -61.185 0.07788 19 H2 h1 E 17 14 11 1.079 111.738 61.122 0.07773 20 Cl1 cl M 17 14 11 1.799 111.708 179.982 -0.13453 LOOP IMPROPER DONE STOP 2-chloropentane 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.21227 5 H1 hc E 4 3 2 1.083 71.588 -62.462 0.06621 6 H2 hc E 4 3 2 1.086 180.000 90.000 0.06945 7 H3 hc E 4 3 2 1.084 71.548 -180.000 0.06653 8 C2 c3 M 4 3 2 1.522 70.578 58.913 0.05821 9 H4 h1 E 8 4 3 1.081 110.011 -117.485 0.06542 10 Cl1 cl E 8 4 3 1.818 108.653 -3.884 -0.15083 11 C3 c3 M 8 4 3 1.525 112.897 119.041 -0.09149 12 H5 hc E 11 8 4 1.088 106.576 51.680 0.04229 13 H6 hc E 11 8 4 1.086 108.917 -63.066 0.04312 14 C4 c3 M 11 8 4 1.529 115.149 172.651 0.16201 15 H7 hc E 14 11 8 1.084 109.781 60.821 -0.03128 16 H8 hc E 14 11 8 1.089 109.220 -55.738 -0.02724 17 C5 c3 M 14 11 8 1.529 112.169 -177.170 -0.16401 18 H9 hc E 17 14 11 1.085 110.988 179.935 0.03952 19 H10 hc E 17 14 11 1.086 111.428 59.906 0.03012 20 H11 hc E 17 14 11 1.086 111.146 -60.252 0.03423 LOOP IMPROPER DONE STOP 3-chloropentane 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.12531 5 H1 hc E 4 3 2 1.085 72.019 -63.782 0.03633 6 H2 hc E 4 3 2 1.083 180.000 90.000 0.02853 7 H3 hc E 4 3 2 1.087 71.932 -180.000 0.03036 8 C2 c3 M 4 3 2 1.528 68.335 57.541 0.06563 9 H4 hc E 8 4 3 1.088 108.965 -3.248 0.00945 10 H5 hc E 8 4 3 1.086 110.184 -120.122 0.00954 11 C3 c3 M 8 4 3 1.526 114.880 116.344 -0.06294 12 H6 h1 E 11 8 4 1.082 109.989 -50.147 0.08855 13 Cl1 cl E 11 8 4 1.820 109.814 64.026 -0.13483 14 C4 c3 M 11 8 4 1.526 112.702 -173.246 0.06579 15 H7 hc E 14 11 8 1.088 106.666 52.387 0.01003 16 H8 hc E 14 11 8 1.085 108.979 -62.570 0.00973 17 C5 c3 M 14 11 8 1.527 114.891 173.216 -0.12861 18 H9 hc E 17 14 11 1.086 110.210 -176.286 0.03714 19 H10 hc E 17 14 11 1.082 111.708 63.685 0.02947 20 H11 hc E 17 14 11 1.087 111.104 -57.022 0.03115 LOOP IMPROPER DONE STOP chloroethylene 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 C1 c2 M 3 2 1 1.540 111.208 180.000 -0.22636 5 H1 ha E 4 3 2 1.075 62.028 -0.000 0.11165 6 H2 ha E 4 3 2 1.074 180.000 90.000 0.12328 7 C2 c2 M 4 3 2 1.312 57.485 -180.000 -0.06779 8 H3 h4 E 7 4 3 1.071 123.852 0.000 0.12203 9 Cl1 cl M 7 4 3 1.737 123.325 180.000 -0.06281 LOOP IMPROPER C2 H1 C1 H2 C1 Cl1 C2 H3 DONE STOP cis-1,2-dichloroethylene 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 Cl1 cl M 3 2 1 1.540 111.208 180.000 -0.03517 5 C2 c2 M 4 3 2 1.722 54.242 -180.000 -0.08439 6 H2 h4 E 5 4 3 1.071 114.039 180.000 0.11941 7 C1 c2 M 5 4 3 1.312 125.758 0.000 -0.08386 8 H1 h4 E 7 5 4 1.071 120.203 180.000 0.11918 9 Cl2 cl M 7 5 4 1.722 125.758 0.000 -0.03517 LOOP IMPROPER C1 Cl1 C2 H2 C2 Cl2 C1 H1 DONE STOP trans-1,2-dichloroethylene 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 Cl1 cl M 3 2 1 1.540 111.208 180.000 -0.04837 5 C2 c2 M 4 3 2 1.729 58.241 -180.000 -0.08253 6 H2 h4 E 5 4 3 1.071 114.476 180.000 0.13000 7 C1 c2 M 5 4 3 1.311 121.759 0.000 -0.07910 8 H1 h4 E 7 5 4 1.071 123.809 0.000 0.12899 9 Cl2 cl M 7 5 4 1.729 121.759 180.000 -0.04899 LOOP IMPROPER C1 Cl1 C2 H2 C2 Cl2 C1 H1 DONE STOP trichloroethylene 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 Cl1 cl M 3 2 1 1.540 111.208 180.000 -0.03383 5 C2 c2 M 4 3 2 1.717 81.525 0.000 -0.05141 6 H1 h4 E 5 4 3 1.071 114.518 -180.000 0.11301 7 C1 c2 M 5 4 3 1.314 124.806 0.000 -0.00802 8 Cl3 cl E 7 5 4 1.716 124.819 0.000 -0.00199 9 Cl2 cl M 7 5 4 1.727 119.984 -180.000 -0.01776 LOOP IMPROPER C1 Cl1 C2 H1 C2 Cl3 C1 Cl2 DONE STOP tetrachloroethylene 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 Cl1 cl M 3 2 1 1.540 111.208 180.000 -0.00639 5 C2 c2 M 4 3 2 1.717 24.565 -180.000 0.01302 6 Cl2 cl E 5 4 3 1.717 114.432 180.000 -0.00639 7 C1 c2 M 5 4 3 1.322 122.754 0.000 0.01246 8 Cl4 cl E 7 5 4 1.718 122.814 0.000 -0.00636 9 Cl3 cl M 7 5 4 1.717 122.754 180.000 -0.00635 LOOP IMPROPER C1 Cl1 C2 Cl2 C2 Cl4 C1 Cl3 DONE STOP 3-chloropropane 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.17148 5 H1 hc E 4 3 2 1.084 72.278 -63.981 0.03792 6 H2 hc E 4 3 2 1.086 180.000 90.000 0.03798 7 H3 hc E 4 3 2 1.086 72.082 -180.000 0.03813 8 C2 c3 M 4 3 2 1.530 68.609 57.470 0.22159 9 H4 hc E 8 4 3 1.085 110.098 -1.408 -0.02668 10 H5 hc E 8 4 3 1.085 110.064 -119.124 -0.02668 11 C3 c3 M 8 4 3 1.521 111.139 119.787 -0.15463 12 H6 h1 E 11 8 4 1.079 111.639 61.008 0.08917 13 H7 h1 E 11 8 4 1.080 111.577 -61.078 0.08887 14 Cl1 cl M 11 8 4 1.798 111.743 -179.996 -0.13418 LOOP IMPROPER DONE STOP chlorobenzene 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 Cl1 cl M 3 2 1 1.540 111.208 180.000 -0.07883 5 C1 ca M 4 3 2 1.745 93.548 -180.000 0.00282 6 C2 ca M 5 4 3 1.383 119.353 180.000 -0.02632 7 H1 ha E 6 5 4 1.074 120.090 0.000 0.07362 8 C3 ca M 6 5 4 1.385 119.075 -180.000 -0.11257 9 H2 ha E 8 6 5 1.075 119.429 180.000 0.09426 10 C4 ca M 8 6 5 1.385 120.398 0.000 -0.06795 11 H3 ha E 10 8 6 1.075 120.094 180.000 0.08544 12 C5 ca M 10 8 6 1.385 119.786 0.000 -0.11261 13 H4 ha E 12 10 8 1.075 120.222 180.000 0.09400 14 C6 ca M 12 10 8 1.385 120.396 0.000 -0.02485 15 H5 ha E 14 12 10 1.073 120.892 180.000 0.07298 LOOP C6 C1 IMPROPER C6 C2 C1 Cl1 C1 C3 C2 H1 C2 C4 C3 H2 C5 C3 C4 H3 C6 C4 C5 H4 C5 C1 C6 H5 DONE STOP o-chlorotoluene 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 Cl1 cl M 3 2 1 1.540 111.208 180.000 -0.07036 5 C2 ca M 4 3 2 1.749 88.952 0.000 -0.07571 6 C1 ca M 5 4 3 1.391 119.879 0.000 0.24823 7 C7 c3 3 6 5 4 1.508 122.310 0.000 -0.29719 8 H5 hc E 7 6 5 1.085 111.250 59.816 0.08173 9 H6 hc E 7 6 5 1.085 111.234 -59.721 0.08172 10 H7 hc E 7 6 5 1.083 110.448 -179.944 0.08336 11 C6 ca M 6 5 4 1.391 116.894 -180.000 -0.21908 12 H4 ha E 11 6 5 1.076 118.753 180.000 0.11131 13 C5 ca M 11 6 5 1.384 121.836 0.000 -0.04550 14 H3 ha E 13 11 6 1.075 119.846 180.000 0.08714 15 C4 ca M 13 11 6 1.384 119.904 0.000 -0.14575 16 H2 ha E 15 13 11 1.074 120.614 180.000 0.10153 17 C3 ca M 15 13 11 1.384 119.576 0.000 -0.01933 18 H1 ha E 17 15 13 1.074 120.745 180.000 0.07791 LOOP C3 C2 IMPROPER C3 C1 C2 Cl1 C7 C6 C1 C2 C5 C1 C6 H4 C6 C4 C5 H3 C5 C3 C4 H2 C4 C2 C3 H1 DONE STOP 1,2-dichlorobenzene 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 Cl1 cl M 3 2 1 1.540 111.208 180.000 -0.06236 5 C2 ca M 4 3 2 1.735 88.348 0.000 0.03657 6 C1 ca M 5 4 3 1.387 121.765 0.000 0.03843 7 Cl2 cl E 6 5 4 1.735 121.756 0.000 -0.06260 8 C6 ca M 6 5 4 1.387 119.783 -180.000 -0.05914 9 H4 ha E 8 6 5 1.073 118.957 180.000 0.08266 10 C5 ca M 8 6 5 1.382 120.291 0.000 -0.09564 11 H3 ha E 10 8 6 1.074 119.641 180.000 0.09735 12 C4 ca M 10 8 6 1.385 119.920 0.000 -0.09809 13 H2 ha E 12 10 8 1.075 120.453 180.000 0.09799 14 C3 ca M 12 10 8 1.382 119.954 0.000 -0.05792 15 H1 ha E 14 12 10 1.073 120.725 180.000 0.08275 LOOP C3 C2 IMPROPER C3 C1 C2 Cl1 C2 C6 C1 Cl2 C1 C5 C6 H4 C4 C6 C5 H3 C3 C5 C4 H2 C4 C2 C3 H1 DONE STOP 1,3-dichlorobenzene 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 C2 ca M 3 2 1 1.540 111.208 180.000 0.03757 5 H1 ha E 4 3 2 1.072 146.295 0.000 0.06208 6 C1 ca M 4 3 2 1.383 25.490 -0.000 -0.03454 7 Cl2 cl E 6 4 3 1.741 118.980 -180.000 -0.06103 8 C6 ca M 6 4 3 1.383 121.463 0.000 -0.01468 9 H4 ha E 8 6 4 1.074 120.102 -180.000 0.07801 10 C5 ca M 8 6 4 1.385 118.946 0.000 -0.14201 11 H3 ha E 10 8 6 1.074 119.590 -180.000 0.10705 12 C4 ca M 10 8 6 1.385 120.795 0.000 -0.01544 13 H2 ha E 12 10 8 1.073 120.917 -180.000 0.07844 14 C3 ca M 12 10 8 1.383 118.914 0.000 -0.03442 15 Cl1 cl M 14 12 10 1.742 119.515 -180.000 -0.06103 LOOP C3 C2 IMPROPER C3 C1 C2 H1 C2 C6 C1 Cl2 C1 C5 C6 H4 C4 C6 C5 H3 C3 C5 C4 H2 C4 C2 C3 Cl1 DONE STOP 1,4-dichlorobenzene 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 C3 ca M 3 2 1 1.540 111.208 180.000 -0.05474 5 H2 ha E 4 3 2 1.073 153.483 180.000 0.08575 6 C2 ca M 4 3 2 1.384 86.189 0.000 -0.05759 7 H1 ha E 6 4 3 1.074 120.219 -180.000 0.08665 8 C1 ca M 6 4 3 1.382 119.579 0.000 0.00790 9 Cl2 cl E 8 6 4 1.742 119.554 -180.000 -0.06835 10 C6 ca M 8 6 4 1.383 120.887 0.000 -0.05338 11 H4 ha E 10 8 6 1.074 120.161 -180.000 0.08530 12 C5 ca M 10 8 6 1.384 119.575 0.000 -0.05875 13 H3 ha E 12 10 8 1.073 120.290 -180.000 0.08688 14 C4 ca M 12 10 8 1.382 119.538 0.000 0.00876 15 Cl1 cl M 14 12 10 1.741 119.556 -180.000 -0.06842 LOOP C4 C3 IMPROPER C4 C2 C3 H2 C3 C1 C2 H1 C2 C6 C1 Cl2 C5 C1 C6 H4 C4 C6 C5 H3 C5 C3 C4 Cl1 DONE STOP 2,2'-dichlorobiphenyl 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 C5 ca M 3 2 1 1.540 111.208 180.000 -0.02377 5 H3 ha E 4 3 2 1.074 89.947 -0.053 0.08488 6 C6 ca S 4 3 2 1.383 29.976 179.917 -0.20951 7 H4 ha E 6 4 3 1.075 119.882 0.075 0.10543 8 C4 ca M 4 3 2 1.385 149.639 -179.918 -0.15595 9 H2 ha E 8 4 3 1.075 120.404 179.830 0.10321 10 C3 ca M 8 4 3 1.382 119.946 -0.142 0.01747 11 H1 ha E 10 8 4 1.074 120.760 -179.953 0.07064 12 C2 ca M 10 8 4 1.384 119.739 0.048 -0.09665 13 Cl1 cl E 12 10 8 1.745 117.944 -179.860 -0.06235 14 C1 cp M 12 10 8 1.390 121.473 0.050 0.16195 15 C7 cp M 14 12 10 1.496 122.886 -178.588 0.18441 16 C8 ca M 15 14 12 1.390 122.865 -91.316 -0.10525 17 Cl2 cl E 16 15 14 1.744 120.633 1.327 -0.06148 18 C9 ca M 16 15 14 1.385 121.444 -178.595 0.02382 19 H5 ha E 18 16 15 1.074 119.492 -179.883 0.06924 20 C10 ca M 18 16 15 1.382 119.773 0.021 -0.16254 21 H6 ha E 20 18 16 1.075 119.684 -179.979 0.10372 22 C11 ca M 20 18 16 1.385 119.881 0.086 -0.01246 23 H7 ha E 22 20 18 1.075 120.299 179.985 0.08239 24 C12 ca M 22 20 18 1.383 119.761 -0.060 -0.22667 25 H8 ha E 24 22 20 1.074 119.938 -179.846 0.10947 LOOP C1 C6 C12 C7 IMPROPER C6 C4 C5 H3 C5 C1 C6 H4 C5 C3 C4 H2 C2 C4 C3 H1 C3 Cl1 C2 C1 C2 C6 C1 C7 C8 C12 C7 C1 C9 Cl2 C8 C7 C8 C10 C9 H5 C9 C11 C10 H6 C10 C12 C11 H7 C11 C7 C12 H8 DONE STOP 2,3-dichlorobiphenyl 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 C5 ca M 3 2 1 1.540 111.208 180.000 -0.09299 5 H2 ha E 4 3 2 1.075 90.373 -180.000 0.10002 6 C6 ca S 4 3 2 1.382 29.868 -0.000 -0.14063 7 H3 ha E 6 4 3 1.074 120.009 -0.431 0.10132 8 C4 ca M 4 3 2 1.380 149.811 -0.495 -0.06465 9 H1 ha E 8 4 3 1.073 121.074 -179.535 0.08634 10 C3 ca M 8 4 3 1.384 119.649 0.570 0.01853 11 Cl1 cl E 10 8 4 1.737 117.783 179.564 -0.06080 12 C2 ca M 10 8 4 1.390 120.534 -0.191 0.02287 13 Cl2 cl E 12 10 8 1.736 119.891 178.590 -0.05849 14 C1 cp M 12 10 8 1.396 120.153 -0.191 0.08748 15 C7 cp M 14 12 10 1.497 123.087 -179.728 0.03482 16 C8 ca M 15 14 12 1.389 119.899 -113.196 -0.11638 17 H4 ha E 16 15 14 1.075 119.626 2.813 0.08526 18 C9 ca M 16 15 14 1.387 120.568 -177.731 -0.06786 19 H5 ha E 18 16 15 1.075 119.743 -179.610 0.08402 20 C10 ca M 18 16 15 1.384 120.038 0.274 -0.09988 21 H6 ha E 20 18 16 1.075 120.138 179.862 0.08728 22 C11 ca M 20 18 16 1.387 119.732 -0.034 -0.06939 23 H7 ha E 22 20 18 1.075 120.058 179.776 0.08371 24 C12 ca M 22 20 18 1.383 120.170 -0.183 -0.10160 25 H8 ha E 24 22 20 1.075 119.846 179.969 0.08102 LOOP C1 C6 C12 C7 IMPROPER C6 C4 C5 H2 C5 C1 C6 H3 C5 C3 C4 H1 C2 C4 C3 Cl1 C3 Cl2 C2 C1 C2 C6 C1 C7 C8 C12 C7 C1 C9 C7 C8 H4 C8 C10 C9 H5 C9 C11 C10 H6 C10 C12 C11 H7 C11 C7 C12 H8 DONE STOP 2,2,3'-trichlorobiphenyl 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 C5 ca M 3 2 1 1.540 111.208 180.000 -0.05307 5 H2 ha E 4 3 2 1.074 90.267 179.947 0.09601 6 C6 ca S 4 3 2 1.382 29.940 -0.083 -0.18730 7 H3 ha E 6 4 3 1.074 120.176 0.076 0.10826 8 C4 ca M 4 3 2 1.380 149.812 0.165 -0.09615 9 H1 ha E 8 4 3 1.073 120.955 179.845 0.09040 10 C3 ca M 8 4 3 1.384 119.898 -0.190 0.06474 11 Cl1 cl E 10 8 4 1.736 118.018 -179.829 -0.06126 12 C2 ca M 10 8 4 1.390 120.341 0.096 -0.03853 13 Cl2 cl E 12 10 8 1.734 120.349 -179.923 -0.04967 14 C1 cp M 12 10 8 1.394 120.000 0.000 0.10390 15 C7 cp M 14 12 10 1.498 122.212 -178.598 0.20528 16 C8 ca M 15 14 12 1.390 122.754 -91.040 -0.11319 17 Cl3 cl E 16 15 14 1.745 120.588 1.517 -0.05851 18 C9 ca M 16 15 14 1.384 121.369 -178.380 0.02818 19 H4 ha E 18 16 15 1.074 119.501 -179.996 0.06979 20 C10 ca M 18 16 15 1.382 119.777 0.055 -0.16607 21 H5 ha E 20 18 16 1.075 119.663 -179.956 0.10532 22 C11 ca M 20 18 16 1.385 119.898 0.024 -0.00960 23 H6 ha E 22 20 18 1.075 120.359 -179.985 0.08329 24 C12 ca M 22 20 18 1.382 119.780 0.005 -0.23377 25 H7 ha E 24 22 20 1.075 120.009 -179.823 0.11195 LOOP C1 C6 C12 C7 IMPROPER C6 C4 C5 H2 C5 C1 C6 H3 C5 C3 C4 H1 C2 C4 C3 Cl1 C3 Cl2 C2 C1 C2 C6 C1 C7 C8 C12 C7 C1 C9 Cl3 C8 C7 C8 C10 C9 H4 C9 C11 C10 H5 C10 C12 C11 H6 C11 C7 C12 H7 DONE STOP bromotrichloromethane 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 Cl1 cl M 3 2 1 1.540 111.208 180.000 0.10116 5 C1 c3 M 4 3 2 1.764 109.747 120.674 -0.39791 6 Cl3 cl E 5 4 3 1.764 109.739 59.320 0.10112 7 Br1 br E 5 4 3 1.942 109.222 -60.339 0.09431 8 Cl2 cl M 5 4 3 1.764 109.747 180.000 0.10132 LOOP IMPROPER DONE STOP 1-chloro-2-bromoethane 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 Br1 br M 3 2 1 1.540 111.208 180.000 -0.09143 5 C2 c3 M 4 3 2 1.956 72.448 -60.590 -0.14723 6 H3 h1 E 5 4 3 1.076 106.549 -117.915 0.10772 7 H4 h1 E 5 4 3 1.076 106.522 -0.096 0.10772 8 C1 c3 M 5 4 3 1.514 108.988 120.978 -0.00701 9 H1 h1 E 8 5 4 1.077 111.471 -61.419 0.07373 10 H2 h1 E 8 5 4 1.077 111.464 61.447 0.07368 11 Cl1 cl M 8 5 4 1.794 109.494 179.986 -0.11718 LOOP IMPROPER DONE STOP bromomethane 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.29168 5 H1 h1 E 4 3 2 1.077 68.823 -55.550 0.12696 6 H2 h1 E 4 3 2 1.077 180.000 90.000 0.12703 7 H3 h1 E 4 3 2 1.077 68.821 -180.000 0.12710 8 Br1 br M 4 3 2 1.948 72.304 62.247 -0.08942 LOOP IMPROPER DONE STOP dibromomethane 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 Br1 br M 3 2 1 1.540 111.208 180.000 -0.01536 5 C1 c3 M 4 3 2 1.929 107.900 0.000 -0.35318 6 H1 h2 E 5 4 3 1.072 107.903 58.554 0.19165 7 H2 h2 E 5 4 3 1.072 107.900 -180.000 0.19239 8 Br2 br M 5 4 3 1.929 113.101 -60.729 -0.01550 LOOP IMPROPER DONE STOP bromoethane 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 C1 c3 M 3 2 1 1.540 111.208 180.000 0.00949 5 H1 hc E 4 3 2 1.086 71.541 -62.366 0.01808 6 H2 hc E 4 3 2 1.083 180.000 90.000 0.01465 7 H3 hc E 4 3 2 1.083 71.532 -180.000 0.01454 8 C2 c3 M 4 3 2 1.516 68.934 57.703 -0.06771 9 H4 h1 E 8 4 3 1.078 112.453 1.703 0.07155 10 H5 h1 E 8 4 3 1.078 112.390 -122.558 0.07164 11 Br1 br M 8 4 3 1.964 111.270 119.618 -0.13225 LOOP IMPROPER DONE STOP 1,2-dibromoethane 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 Br1 br M 3 2 1 1.540 111.208 180.000 -0.09500 5 C2 c3 M 4 3 2 1.960 73.615 -60.818 -0.10098 6 H3 h1 E 5 4 3 1.077 106.342 -117.683 0.09806 7 H4 h1 E 5 4 3 1.076 106.385 0.000 0.09811 8 C1 c3 M 5 4 3 1.511 109.072 121.185 -0.10182 9 H1 h1 E 8 5 4 1.076 112.174 -62.431 0.09828 10 H2 h1 E 8 5 4 1.076 112.168 62.408 0.09824 11 Br2 br M 8 5 4 1.960 109.049 179.990 -0.09488 LOOP IMPROPER DONE STOP 1-bromopropane 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 C3 c3 M 3 2 1 1.540 111.208 180.000 -0.16811 5 H5 hc E 4 3 2 1.084 67.385 -179.370 0.03337 6 H6 hc E 4 3 2 1.086 70.927 61.113 0.03775 7 H7 hc E 4 3 2 1.086 173.761 141.189 0.03779 8 C2 c3 M 4 3 2 1.530 74.453 -58.683 0.26565 9 H3 hc E 8 4 3 1.084 110.077 -116.825 -0.03456 10 H4 hc E 8 4 3 1.085 110.076 0.887 -0.03447 11 C1 c3 M 8 4 3 1.520 111.193 122.041 -0.24133 12 H1 h1 E 11 8 4 1.078 112.310 -61.988 0.11060 13 H2 h1 E 11 8 4 1.078 112.312 61.975 0.11058 14 Br1 br M 11 8 4 1.963 111.480 179.991 -0.11725 LOOP IMPROPER DONE STOP 2-bromopropane 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.20708 5 H1 hc E 4 3 2 1.083 71.588 -62.462 0.05616 6 H2 hc E 4 3 2 1.087 180.000 90.000 0.07261 7 H3 hc E 4 3 2 1.083 71.599 -180.000 0.07064 8 C2 c3 M 4 3 2 1.519 70.783 59.036 0.09802 9 H4 h1 E 8 4 3 1.078 110.778 -115.373 0.06634 10 Br1 br E 8 4 3 1.985 108.922 -2.597 -0.14907 11 C3 c3 M 8 4 3 1.519 113.721 119.072 -0.20723 12 H5 hc E 11 8 4 1.082 111.351 -179.400 0.05618 13 H6 hc E 11 8 4 1.087 109.185 60.894 0.07280 14 H7 hc E 11 8 4 1.084 110.896 -58.474 0.07063 LOOP IMPROPER DONE STOP 1,2-dibromopropane 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 C3 c3 M 3 2 1 1.540 111.208 180.000 -0.16175 5 H4 hc E 4 3 2 1.082 68.754 -178.807 0.04917 6 H5 hc E 4 3 2 1.087 63.264 56.130 0.07000 7 H6 hc E 4 3 2 1.083 168.387 103.526 0.06427 8 C2 c3 M 4 3 2 1.523 80.055 -61.966 0.07085 9 H3 h1 E 8 4 3 1.077 111.138 -5.215 0.09830 10 Br1 br E 8 4 3 1.967 109.123 -119.886 -0.10947 11 C1 c3 M 8 4 3 1.518 111.415 118.393 -0.36046 12 H1 h1 E 11 8 4 1.079 109.767 -53.217 0.17325 13 H2 h1 E 11 8 4 1.077 111.900 69.048 0.17352 14 Br2 br M 11 8 4 1.948 112.931 -170.644 -0.06768 LOOP IMPROPER DONE STOP 1,3-dibromopropane 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 Br1 br M 3 2 1 1.540 111.208 180.000 -0.10418 5 C3 c3 M 4 3 2 1.957 112.001 -0.758 -0.24143 6 H5 h1 E 5 4 3 1.078 105.620 60.242 0.10834 7 H6 h1 E 5 4 3 1.079 105.574 176.225 0.10862 8 C2 c3 M 5 4 3 1.523 110.896 -61.798 0.33721 9 H3 hc E 8 5 4 1.083 109.806 -58.942 -0.04063 10 H4 hc E 8 5 4 1.082 109.803 58.988 -0.04048 11 C1 c3 M 8 5 4 1.523 110.094 -179.987 -0.23641 12 H1 h1 E 11 8 5 1.078 112.395 -62.071 0.10710 13 H2 h1 E 11 8 5 1.078 112.388 62.080 0.10694 14 Br2 br M 11 8 5 1.956 110.885 -179.990 -0.10509 LOOP IMPROPER DONE STOP 1-bromo-2-methylpropane 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 C3 c3 M 3 2 1 1.540 111.208 180.000 -0.30336 5 H4 hc E 4 3 2 1.084 67.099 177.476 0.06912 6 H5 hc E 4 3 2 1.086 66.281 54.328 0.06707 7 H6 hc E 4 3 2 1.086 169.172 114.305 0.07069 8 C2 c3 M 4 3 2 1.534 79.638 -64.912 0.38949 9 H3 hc E 8 4 3 1.086 108.339 1.111 -0.02223 10 C4 c3 3 8 4 3 1.529 111.010 -118.152 -0.29963 11 H7 hc E 10 8 4 1.085 110.452 58.915 0.06476 12 H8 hc E 10 8 4 1.082 111.500 179.168 0.06491 13 H9 hc E 10 8 4 1.088 110.785 -60.376 0.07655 14 C1 c3 M 8 4 3 1.526 108.562 117.788 -0.37085 15 H1 h1 E 14 8 4 1.078 111.896 -53.518 0.14341 16 H2 h1 E 14 8 4 1.079 112.178 70.014 0.14833 17 Br1 br M 14 8 4 1.966 112.875 -171.213 -0.09825 LOOP IMPROPER DONE STOP 1-bromobutane 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 C4 c3 M 3 2 1 1.540 111.208 180.000 -0.21430 5 H7 hc E 4 3 2 1.085 105.995 120.474 0.05326 6 H8 hc E 4 3 2 1.086 108.626 -123.952 0.04132 7 H9 hc E 4 3 2 1.087 1.816 -64.179 0.04133 8 C3 c3 M 4 3 2 1.528 111.946 -0.809 0.16337 9 H5 hc E 8 4 3 1.087 109.402 60.177 -0.03340 10 H6 hc E 8 4 3 1.088 109.382 176.406 -0.03331 11 C2 c3 M 8 4 3 1.532 112.380 -61.748 0.15658 12 H3 hc E 11 8 4 1.085 109.979 -58.661 -0.01683 13 H4 hc E 11 8 4 1.086 109.935 58.741 -0.01678 14 C1 c3 M 11 8 4 1.519 111.523 -179.985 -0.25582 15 H1 h1 E 14 11 8 1.078 112.382 -62.001 0.11195 16 H2 h1 E 14 11 8 1.078 112.362 62.047 0.11189 17 Br1 br M 14 11 8 1.964 111.478 -179.985 -0.10928 LOOP IMPROPER DONE STOP 1-bromo-3-methylbutane 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 C4 c3 M 3 2 1 1.540 111.208 180.000 -0.36541 5 H6 hc E 4 3 2 1.086 108.028 127.047 0.08864 6 H7 hc E 4 3 2 1.085 110.837 -115.024 0.07380 7 H8 hc E 4 3 2 1.086 3.470 -146.793 0.07427 8 C3 c3 M 4 3 2 1.532 107.783 7.086 0.31776 9 H5 hc E 8 4 3 1.089 107.731 178.603 -0.03894 10 C5 c3 3 8 4 3 1.532 110.445 60.726 -0.25509 11 H9 hc E 10 8 4 1.085 110.671 54.849 0.05542 12 H10 hc E 10 8 4 1.085 112.352 174.598 0.04172 13 H11 hc E 10 8 4 1.087 110.883 -64.662 0.06023 14 C2 c3 M 8 4 3 1.539 109.703 -64.112 0.06635 15 H3 hc E 14 8 4 1.085 109.219 -51.369 0.00220 16 H4 hc E 14 8 4 1.086 109.780 65.331 0.00318 17 C1 c3 M 14 8 4 1.521 113.389 -172.290 -0.24488 18 H1 h1 E 17 14 8 1.076 113.249 -66.065 0.12006 19 H2 h1 E 17 14 8 1.078 112.333 58.841 0.11053 20 Br1 br M 17 14 8 1.965 111.013 176.393 -0.10983 LOOP IMPROPER DONE STOP 1-bromopentane 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 C5 c3 M 3 2 1 1.540 111.208 180.000 -0.16137 5 H9 hc E 4 3 2 1.086 67.357 -179.485 0.03816 6 H10 hc E 4 3 2 1.087 70.994 61.016 0.03173 7 H11 hc E 4 3 2 1.086 173.689 140.440 0.03159 8 C4 c3 M 4 3 2 1.528 74.783 -58.283 0.13606 9 H7 hc E 8 4 3 1.087 109.454 -115.897 -0.03165 10 H8 hc E 8 4 3 1.088 109.407 0.277 -0.03172 11 C3 c3 M 8 4 3 1.531 112.866 122.148 0.01780 12 H5 hc E 11 8 4 1.088 109.251 -57.972 -0.01036 13 H6 hc E 11 8 4 1.088 109.202 58.046 -0.01025 14 C2 c3 M 11 8 4 1.532 112.669 -179.990 0.15418 15 H3 hc E 14 11 8 1.085 110.027 -58.713 -0.02167 16 H4 hc E 14 11 8 1.086 110.048 58.766 -0.02164 17 C1 c3 M 14 11 8 1.519 111.474 -179.983 -0.20237 18 H1 h1 E 17 14 11 1.078 112.382 -62.020 0.09964 19 H2 h1 E 17 14 11 1.078 112.362 62.028 0.09957 20 Br1 br M 17 14 11 1.964 111.478 179.995 -0.11770 LOOP IMPROPER DONE STOP 3-bromopropene 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 C1 c2 M 3 2 1 1.540 111.208 180.000 -0.38745 5 H1 ha E 4 3 2 1.075 63.483 -0.000 0.13217 6 H2 ha E 4 3 2 1.077 180.000 90.000 0.15155 7 C2 c2 M 4 3 2 1.317 57.589 -180.000 0.14409 8 H3 ha E 7 4 3 1.075 120.331 0.000 0.04487 9 C3 c3 M 7 4 3 1.509 122.909 180.000 -0.27372 10 H4 h1 E 9 7 4 1.078 112.226 -61.857 0.14049 11 H5 h1 E 9 7 4 1.078 112.226 61.857 0.14050 12 Br1 br M 9 7 4 1.959 111.996 -180.000 -0.09250 LOOP IMPROPER C2 H1 C1 H2 C1 C3 C2 H3 DONE STOP bromobenzene 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 Br1 br M 3 2 1 1.540 111.208 180.000 -0.05788 5 C1 ca M 4 3 2 1.900 93.621 -180.000 -0.08370 6 C2 ca M 5 4 3 1.383 119.372 180.000 0.03486 7 H1 ha E 6 5 4 1.072 120.160 0.000 0.05951 8 C3 ca M 6 5 4 1.385 119.061 -180.000 -0.14314 9 H2 ha E 8 6 5 1.076 119.399 180.000 0.09796 10 C4 ca M 8 6 5 1.385 120.414 0.000 -0.03859 11 H3 ha E 10 8 6 1.075 120.151 180.000 0.08083 12 C5 ca M 10 8 6 1.385 119.784 0.000 -0.14421 13 H4 ha E 12 10 8 1.075 120.233 180.000 0.09788 14 C6 ca M 12 10 8 1.385 120.382 0.000 0.03840 15 H5 ha E 14 12 10 1.074 120.743 180.000 0.05807 LOOP C6 C1 IMPROPER Br1 C6 C1 C2 C1 C3 C2 H1 C2 C4 C3 H2 C5 C3 C4 H3 C6 C4 C5 H4 C5 C1 C6 H5 DONE STOP 1,4-dibromobenzne 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 C3 ca M 3 2 1 1.540 111.208 180.000 -0.02165 5 H2 ha E 4 3 2 1.073 153.722 180.000 0.07453 6 C2 ca M 4 3 2 1.385 86.150 0.000 -0.02403 7 H1 ha E 6 4 3 1.073 120.092 -180.000 0.07487 8 C1 ca M 6 4 3 1.383 119.525 0.000 -0.05613 9 Br2 br E 8 6 4 1.896 119.516 -180.000 -0.04704 10 C6 ca M 8 6 4 1.382 120.922 0.000 -0.02191 11 H4 ha E 10 8 6 1.073 120.319 -180.000 0.07395 12 C5 ca M 10 8 6 1.384 119.591 0.000 -0.02200 13 H3 ha E 12 10 8 1.073 120.205 -180.000 0.07439 14 C4 ca M 12 10 8 1.383 119.524 0.000 -0.05840 15 Br1 br M 14 12 10 1.895 119.585 -180.000 -0.04659 LOOP C4 C3 IMPROPER C4 C2 C3 H2 C3 C1 C2 H1 Br2 C2 C1 C6 C5 C1 C6 H4 C4 C6 C5 H3 Br1 C5 C4 C3 DONE STOP p-bromotoluene 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 C3 ca M 3 2 1 1.540 111.208 180.000 0.06043 5 H2 ha E 4 3 2 1.073 154.915 179.874 0.06218 6 C2 ca M 4 3 2 1.385 84.573 -0.042 -0.25959 7 H1 ha E 6 4 3 1.076 118.928 179.912 0.11932 8 C1 ca M 6 4 3 1.390 121.328 0.070 0.26603 9 C7 c3 3 8 6 4 1.511 120.943 -178.678 -0.29432 10 H5 hc E 9 8 6 1.087 110.890 89.345 0.08225 11 H6 hc E 9 8 6 1.084 111.270 -30.375 0.07856 12 H7 hc E 9 8 6 1.084 111.280 -150.876 0.07875 13 C6 ca M 8 6 4 1.390 118.087 0.138 -0.26247 14 H4 ha E 13 8 6 1.076 119.685 179.748 0.12002 15 C5 ca M 13 8 6 1.385 121.372 -0.189 0.06374 16 H3 ha E 15 13 8 1.073 120.531 179.869 0.06105 17 C4 ca M 15 13 8 1.381 119.238 0.146 -0.11904 18 Br1 br M 17 15 13 1.900 119.640 179.860 -0.05693 LOOP C4 C3 IMPROPER C4 C2 C3 H2 C3 C1 C2 H1 C7 C6 C1 C2 C5 C1 C6 H4 C6 C4 C5 H3 Br1 C5 C4 C3 DONE STOP 1-bromo-2-ethylbenzene 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 C8 c3 M 3 2 1 1.540 111.208 180.000 -0.02249 5 H7 hc E 4 3 2 1.085 92.535 179.049 0.00954 6 H8 hc E 4 3 2 1.085 136.474 -61.035 0.00497 7 H9 hc E 4 3 2 1.084 28.427 -56.064 0.00139 8 C7 c3 M 4 3 2 1.534 95.951 68.178 0.05479 9 H5 hc E 8 4 3 1.083 109.553 37.174 -0.00838 10 H6 hc E 8 4 3 1.085 109.255 153.794 -0.00296 11 C2 ca M 8 4 3 1.514 112.836 -85.499 0.11099 12 C1 ca M 11 8 4 1.391 123.525 82.154 -0.08925 13 Br1 br E 12 11 8 1.908 120.620 1.306 -0.05336 14 C6 ca M 12 11 8 1.384 122.293 -178.911 0.00016 15 H4 ha E 14 12 11 1.073 119.703 -179.785 0.06353 16 C5 ca M 14 12 11 1.383 119.638 0.160 -0.12043 17 H3 ha E 16 14 12 1.075 119.791 -179.972 0.09391 18 C4 ca M 16 14 12 1.384 119.549 -0.097 -0.06053 19 H2 ha E 18 16 14 1.075 120.292 -179.830 0.08589 20 C3 ca M 18 16 14 1.383 119.902 -0.044 -0.17133 21 H1 ha E 20 18 16 1.076 119.426 -179.717 0.10355 LOOP C3 C2 IMPROPER C7 C1 C2 C3 Br1 C2 C1 C6 C1 C5 C6 H4 C6 C4 C5 H3 C5 C3 C4 H2 C2 C4 C3 H1 DONE STOP o-bromocumene 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 C8 c3 M 3 2 1 1.540 111.208 180.000 -0.19434 5 H6 hc E 4 3 2 1.086 31.924 177.805 0.04761 6 H7 hc E 4 3 2 1.083 135.619 141.163 0.03779 7 H8 hc E 4 3 2 1.087 82.065 33.247 0.04200 8 C7 c3 M 4 3 2 1.536 104.319 -76.244 0.23377 9 H5 hc E 8 4 3 1.083 107.676 -93.080 -0.02111 10 C9 c3 3 8 4 3 1.533 110.720 23.321 -0.29329 11 H9 hc E 10 8 4 1.085 109.404 -63.864 0.07806 12 H10 hc E 10 8 4 1.085 111.630 176.757 0.05586 13 H11 hc E 10 8 4 1.085 112.316 54.987 0.06641 14 C1 ca M 8 4 3 1.524 110.452 150.307 0.13592 15 C2 ca M 14 8 4 1.393 122.457 83.845 -0.13404 16 Br1 br E 15 14 8 1.911 121.067 1.025 -0.05594 17 C3 ca M 15 14 8 1.383 122.566 -178.736 0.02888 18 H1 ha E 17 15 14 1.073 119.588 -179.690 0.06107 19 C4 ca M 17 15 14 1.382 119.738 0.307 -0.14097 20 H2 ha E 19 17 15 1.076 119.885 -179.918 0.09785 21 C5 ca M 19 17 15 1.383 119.305 0.043 -0.05235 22 H3 ha E 21 19 17 1.075 120.271 179.901 0.08521 23 C6 ca M 21 19 17 1.383 120.084 -0.189 -0.18177 24 H4 ha E 23 21 19 1.073 118.596 -179.835 0.10340 LOOP C6 C1 IMPROPER C7 C2 C1 C6 Br1 C1 C2 C3 C2 C4 C3 H1 C3 C5 C4 H2 C4 C6 C5 H3 C1 C5 C6 H4 DONE STOP methanol 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 C1 c3 M 3 2 1 1.540 111.208 180.000 0.13419 5 H1 h1 E 4 3 2 1.081 71.559 -62.286 0.03009 6 H2 h1 E 4 3 2 1.087 180.000 90.000 -0.00972 7 H3 h1 E 4 3 2 1.088 71.282 -180.000 -0.00966 8 O1 oh M 4 3 2 1.399 68.009 55.710 -0.42039 9 H4 ho E 8 4 3 0.946 109.459 118.759 0.27549 LOOP IMPROPER DONE STOP ethanol 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 C2 c3 M 3 2 1 1.540 111.208 180.000 -0.17112 5 H3 hc E 4 3 2 1.086 109.250 121.721 0.03089 6 H4 hc E 4 3 2 1.084 107.887 -120.392 0.05258 7 H5 hc E 4 3 2 1.084 0.619 109.983 0.05271 8 C1 c3 M 4 3 2 1.515 110.074 0.000 0.27438 9 H1 h1 E 8 4 3 1.088 110.065 61.701 -0.03167 10 H2 h1 E 8 4 3 1.089 110.074 -180.000 -0.03161 11 O1 oh M 8 4 3 1.405 108.014 -59.166 -0.44482 12 H6 ho E 11 8 4 0.947 109.636 179.996 0.26866 LOOP IMPROPER DONE STOP 2,2,2-trifluoroethanol 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 F1 f M 3 2 1 1.540 111.208 180.000 -0.14811 5 C2 c3 M 4 3 2 1.327 68.229 -60.105 0.36630 6 F2 f E 5 4 3 1.318 107.701 -119.241 -0.11531 7 F3 f E 5 4 3 1.319 107.695 -3.084 -0.11531 8 C1 c3 M 5 4 3 1.508 109.296 118.798 0.04514 9 H1 h1 E 8 5 4 1.085 107.485 -58.484 0.04113 10 H2 h1 E 8 5 4 1.085 107.438 58.542 0.04129 11 O1 oh M 8 5 4 1.390 107.779 -179.991 -0.41409 12 H3 ho E 11 8 5 0.947 109.907 -179.998 0.29896 LOOP IMPROPER DONE STOP ethylene glycol 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 O1 oh M 3 2 1 1.540 111.208 180.000 -0.45970 5 H5 ho E 4 3 2 0.947 72.096 177.709 0.28456 6 C2 c3 M 4 3 2 1.402 68.491 -61.667 0.17730 7 H3 h1 E 6 4 3 1.086 111.593 -120.902 -0.00126 8 H4 h1 E 6 4 3 1.087 111.509 0.000 -0.00134 9 C1 c3 M 6 4 3 1.513 107.235 119.512 0.17899 10 H1 h1 E 9 6 4 1.087 109.254 -58.977 -0.00155 11 H2 h1 E 9 6 4 1.087 109.213 59.026 -0.00164 12 O2 oh M 9 6 4 1.403 107.251 -179.953 -0.45975 13 H6 ho E 12 9 6 0.946 109.749 -179.915 0.28440 LOOP IMPROPER DONE STOP 1-propanol 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 C3 c3 M 3 2 1 1.540 111.208 180.000 -0.27325 5 H5 hc E 4 3 2 1.084 69.197 -178.473 0.06498 6 H6 hc E 4 3 2 1.087 72.321 64.054 0.05899 7 H7 hc E 4 3 2 1.087 176.460 155.344 0.05903 8 C2 c3 M 4 3 2 1.528 71.655 -56.529 0.15043 9 H3 hc E 8 4 3 1.085 110.240 -116.894 -0.00993 10 H4 hc E 8 4 3 1.087 110.200 0.646 -0.00997 11 C1 c3 M 8 4 3 1.518 112.623 121.846 0.17069 12 H1 h1 E 11 8 4 1.089 109.970 -59.016 -0.01526 13 H2 h1 E 11 8 4 1.089 109.951 59.067 -0.01528 14 O1 oh M 11 8 4 1.404 108.227 -179.981 -0.47074 15 H8 ho E 14 11 8 0.947 109.712 179.994 0.29032 LOOP IMPROPER DONE STOP 2-propanol 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.27289 5 H1 hc E 4 3 2 1.084 71.380 -62.512 0.06806 6 H2 hc E 4 3 2 1.085 180.000 90.000 0.05690 7 H3 hc E 4 3 2 1.085 71.348 -180.000 0.07923 8 C2 c3 M 4 3 2 1.520 69.104 58.773 0.40601 9 H4 h1 E 8 4 3 1.090 108.620 -119.915 -0.04106 10 O1 oh S 8 4 3 1.409 106.542 -2.197 -0.46651 11 H8 ho E 10 8 4 0.947 109.596 -177.393 0.27246 12 C3 c3 M 8 4 3 1.525 112.405 119.590 -0.31710 13 H5 hc E 12 8 4 1.088 110.956 -179.270 0.06566 14 H6 hc E 12 8 4 1.085 111.155 60.967 0.07301 15 H7 hc E 12 8 4 1.085 110.282 -59.569 0.07623 LOOP IMPROPER DONE STOP 1,1,1-trifluoro-2-propanol 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 C3 c3 M 3 2 1 1.540 111.208 180.000 -0.24719 5 H2 hc E 4 3 2 1.085 151.401 139.997 0.07416 6 H3 hc E 4 3 2 1.083 87.989 -94.399 0.06628 7 H4 hc E 4 3 2 1.083 43.143 144.399 0.07187 8 C2 c3 M 4 3 2 1.522 84.911 17.347 0.18067 9 H1 h1 E 8 4 3 1.086 110.295 -142.991 0.02613 10 O1 oh S 8 4 3 1.396 112.251 92.712 -0.43811 11 H5 ho E 10 8 4 0.947 109.745 65.100 0.29782 12 C1 c3 M 8 4 3 1.517 111.757 -25.810 0.33206 13 F2 f E 12 8 4 1.327 109.986 -59.698 -0.13714 14 F3 f E 12 8 4 1.319 112.272 59.968 -0.10482 15 F1 f M 12 8 4 1.318 111.619 -178.796 -0.12173 LOOP IMPROPER DONE STOP 2,2,3,3-tetrafluoropropanol 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 F1 f M 3 2 1 1.540 111.208 180.000 -0.10866 5 C3 c3 M 4 3 2 1.330 117.739 -2.435 0.14519 6 H3 h2 E 5 4 3 1.078 109.140 -170.922 0.07874 7 F2 f E 5 4 3 1.341 108.429 70.529 -0.12375 8 C2 c3 M 5 4 3 1.521 109.415 -48.433 0.18668 9 F3 f E 8 5 4 1.341 106.520 -67.590 -0.11426 10 F4 f E 8 5 4 1.336 108.669 48.355 -0.10262 11 C1 c3 M 8 5 4 1.514 113.421 170.993 0.10524 12 H1 h1 E 11 8 5 1.083 107.875 -64.864 0.02691 13 H2 h1 E 11 8 5 1.088 108.722 52.694 0.02118 14 O1 oh M 11 8 5 1.391 107.563 173.743 -0.40166 15 H4 ho E 14 11 8 0.947 109.806 167.533 0.28702 LOOP IMPROPER DONE STOP 2,2,3,3,3-pentafluoropropanol 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 F1 f M 3 2 1 1.540 111.208 180.000 -0.07901 5 C3 c3 M 4 3 2 1.310 109.678 2.463 0.24662 6 F2 f E 5 4 3 1.319 108.651 61.521 -0.09404 7 F3 f E 5 4 3 1.318 108.634 178.851 -0.09416 8 C2 c3 M 5 4 3 1.527 110.852 -59.798 0.14437 9 F4 f E 8 5 4 1.334 106.900 -57.798 -0.09238 10 F5 f E 8 5 4 1.334 106.879 57.795 -0.09247 11 C1 c3 M 8 5 4 1.514 113.569 179.980 0.11505 12 H1 h1 E 11 8 5 1.084 108.308 -58.991 0.02794 13 H2 h1 E 11 8 5 1.085 108.279 59.004 0.02808 14 O1 oh M 11 8 5 1.390 106.911 -179.979 -0.39488 15 H3 ho E 14 11 8 0.946 109.778 -179.946 0.28488 LOOP IMPROPER DONE STOP hexafluoro-2-propanol 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 F1 f M 3 2 1 1.540 111.208 180.000 -0.11812 5 C3 c3 M 4 3 2 1.344 40.084 -121.963 0.17489 6 H1 h2 E 5 4 3 1.076 108.758 -116.402 0.07892 7 F2 f E 5 4 3 1.328 108.340 124.323 -0.11111 8 C2 c3 M 5 4 3 1.527 106.767 4.956 0.09352 9 O1 oh S 8 5 4 1.355 110.347 -54.030 -0.35879 10 H2 ho E 9 8 5 0.951 109.893 56.090 0.30619 11 F3 f E 8 5 4 1.349 107.673 67.540 -0.09628 12 C1 c3 M 8 5 4 1.528 113.241 -174.198 0.33286 13 F5 f E 12 8 5 1.314 110.665 -62.593 -0.11287 14 F6 f E 12 8 5 1.320 109.740 56.686 -0.10561 15 F4 f M 12 8 5 1.309 110.769 176.841 -0.08361 LOOP IMPROPER DONE STOP 2-methyl-1-propanol 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 C3 c3 M 3 2 1 1.540 111.208 180.000 -0.39462 5 H4 hc E 4 3 2 1.085 69.047 178.643 0.09552 6 H5 hc E 4 3 2 1.087 69.705 59.460 0.07903 7 H6 hc E 4 3 2 1.087 174.305 124.426 0.08506 8 C2 c3 M 4 3 2 1.531 74.462 -61.262 0.32362 9 H3 hc E 8 4 3 1.088 108.541 1.744 -0.01955 10 C4 c3 3 8 4 3 1.530 111.368 -117.431 -0.27329 11 H7 hc E 10 8 4 1.086 110.786 59.165 0.05437 12 H8 hc E 10 8 4 1.083 111.055 179.454 0.06569 13 H9 hc E 10 8 4 1.087 110.862 -60.335 0.06267 14 C1 c3 M 8 4 3 1.524 110.244 118.355 0.06588 15 H1 h1 E 14 8 4 1.088 109.654 -53.663 0.00484 16 H2 h1 E 14 8 4 1.090 109.672 64.212 0.00998 17 O1 oh M 14 8 4 1.404 109.036 -174.553 -0.45231 18 H10 ho E 17 14 8 0.946 109.681 -177.924 0.29312 LOOP IMPROPER DONE STOP 1-butanol 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 C4 c3 M 3 2 1 1.540 111.208 180.000 -0.14608 5 H7 hc E 4 3 2 1.086 108.914 122.437 0.03874 6 H8 hc E 4 3 2 1.087 107.565 -121.021 0.02786 7 H9 hc E 4 3 2 1.086 1.214 145.620 0.02789 8 C3 c3 M 4 3 2 1.527 110.143 0.200 0.08522 9 H5 hc E 8 4 3 1.089 109.244 62.907 -0.01745 10 H6 hc E 8 4 3 1.088 109.248 178.770 -0.01747 11 C2 c3 M 8 4 3 1.529 112.741 -59.167 0.00743 12 H3 hc E 11 8 4 1.086 110.119 -58.662 0.01413 13 H4 hc E 11 8 4 1.087 110.132 58.719 0.01411 14 C1 c3 M 11 8 4 1.519 112.964 179.991 0.16679 15 H1 h1 E 14 11 8 1.089 110.040 -59.065 -0.01654 16 H2 h1 E 14 11 8 1.089 110.022 59.101 -0.01649 17 O1 oh M 14 11 8 1.405 108.199 -179.984 -0.45521 18 H10 ho E 17 14 11 0.947 109.661 -179.968 0.28707 LOOP IMPROPER DONE STOP 2-butanol 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.35526 5 H1 hc E 4 3 2 1.088 72.342 -63.287 0.08771 6 H2 hc E 4 3 2 1.086 180.000 90.000 0.07755 7 H3 hc E 4 3 2 1.085 71.348 -180.000 0.08144 8 C2 c3 M 4 3 2 1.525 68.813 58.345 0.29263 9 H4 h1 E 8 4 3 1.091 108.921 -121.098 -0.01807 10 O1 oh S 8 4 3 1.410 110.680 -0.945 -0.45202 11 H10 ho E 10 8 4 0.947 109.619 -62.472 0.27498 12 C3 c3 M 8 4 3 1.524 112.302 118.640 0.06798 13 H5 hc E 12 8 4 1.087 108.468 54.443 -0.01245 14 H6 hc E 12 8 4 1.087 108.197 -61.201 0.01008 15 C4 c3 M 12 8 4 1.528 113.488 176.661 -0.17911 16 H7 hc E 15 12 8 1.085 110.723 -179.761 0.04374 17 H8 hc E 15 12 8 1.083 110.906 60.003 0.04616 18 H9 hc E 15 12 8 1.086 111.059 -60.180 0.03463 LOOP IMPROPER DONE STOP tert-butyl alcohol 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 C2 c3 M 3 2 1 1.540 111.208 180.000 -0.30989 5 H1 hc E 4 3 2 1.085 138.380 -33.624 0.08040 6 H2 hc E 4 3 2 1.084 95.030 -158.307 0.08036 7 H3 hc E 4 3 2 1.085 95.343 92.388 0.06501 8 C1 c3 M 4 3 2 1.525 28.197 -33.624 0.53572 9 C4 c3 3 8 4 3 1.530 110.788 121.344 -0.36685 10 H7 hc E 9 8 4 1.087 110.788 177.957 0.07670 11 H8 hc E 9 8 4 1.085 110.251 58.462 0.08077 12 H9 hc E 9 8 4 1.085 111.418 -62.131 0.08661 13 O1 oh S 8 4 3 1.416 105.168 -120.374 -0.48207 14 H10 ho E 13 8 4 0.947 109.420 179.983 0.27566 15 C3 c3 M 8 4 3 1.530 110.772 -2.109 -0.36556 16 H4 hc E 15 8 4 1.087 110.780 -177.948 0.07637 17 H5 hc E 15 8 4 1.085 110.190 -58.403 0.08036 18 H6 hc E 15 8 4 1.085 111.379 62.162 0.08640 LOOP IMPROPER DONE STOP 2-methyl-1-butanol 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 C4 c3 M 3 2 1 1.540 111.208 180.000 -0.09956 5 H6 hc E 4 3 2 1.085 103.479 111.801 0.03116 6 H7 hc E 4 3 2 1.085 109.381 -134.010 0.02361 7 H8 hc E 4 3 2 1.086 4.253 -65.026 0.01463 8 C3 c3 M 4 3 2 1.529 113.466 -8.072 -0.00717 9 H4 hc E 8 4 3 1.087 108.352 62.345 -0.00633 10 H5 hc E 8 4 3 1.089 109.197 177.654 -0.00347 11 C2 c3 M 8 4 3 1.536 114.596 -59.333 0.21203 12 H3 hc E 11 8 4 1.088 108.358 56.647 -0.00584 13 C5 c3 3 11 8 4 1.531 112.869 -63.348 -0.23107 14 H9 hc E 13 11 8 1.082 110.578 -176.753 0.05733 15 H10 hc E 13 11 8 1.084 111.553 63.171 0.04597 16 H11 hc E 13 11 8 1.088 110.826 -56.907 0.05330 17 C1 c3 M 11 8 4 1.526 109.672 172.695 0.04772 18 H1 h1 E 17 11 8 1.088 109.670 -52.877 0.00407 19 H2 h1 E 17 11 8 1.090 109.765 65.070 0.00944 20 O1 oh M 17 11 8 1.405 109.075 -173.676 -0.43777 21 H12 ho E 20 17 11 0.946 109.566 -177.663 0.29198 LOOP IMPROPER DONE STOP 3-methyl butanol 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 C4 c3 M 3 2 1 1.540 111.208 180.000 -0.31603 5 H6 hc E 4 3 2 1.085 112.595 130.670 0.07818 6 H7 hc E 4 3 2 1.086 106.638 -111.239 0.06370 7 H8 hc E 4 3 2 1.087 5.064 146.476 0.06932 8 C3 c3 M 4 3 2 1.532 107.162 8.091 0.24983 9 H5 hc E 8 4 3 1.090 107.593 -176.364 -0.01781 10 C5 c3 3 8 4 3 1.533 110.310 66.173 -0.26945 11 H9 hc E 10 8 4 1.086 110.734 54.188 0.06334 12 H10 hc E 10 8 4 1.085 112.241 174.090 0.04653 13 H11 hc E 10 8 4 1.087 110.847 -65.297 0.06632 14 C2 c3 M 8 4 3 1.536 110.122 -58.938 -0.09627 15 H3 hc E 14 8 4 1.086 109.340 -52.250 0.03699 16 H4 hc E 14 8 4 1.087 109.877 64.253 0.03515 17 C1 c3 M 14 8 4 1.520 114.979 -172.907 0.17867 18 H1 h1 E 17 14 8 1.087 110.940 -65.211 -0.00441 19 H2 h1 E 17 14 8 1.090 109.925 53.635 -0.01709 20 O1 oh M 17 14 8 1.405 107.637 174.137 -0.44591 21 H12 ho E 20 17 14 0.947 109.567 178.409 0.27893 LOOP IMPROPER DONE STOP 2-methyl-2-butanol 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.41873 5 H1 hc E 4 3 2 1.088 72.005 -63.534 0.10186 6 H2 hc E 4 3 2 1.084 180.000 90.000 0.08917 7 H3 hc E 4 3 2 1.086 71.415 -180.000 0.09344 8 C2 c3 M 4 3 2 1.531 69.671 57.572 0.41840 9 O1 oh S 8 4 3 1.415 109.237 -122.158 -0.47679 10 H9 ho E 9 8 4 0.947 109.522 62.445 0.28193 11 C5 c3 3 8 4 3 1.531 110.150 -1.722 -0.32811 12 H10 hc E 11 8 4 1.087 110.433 -55.182 0.07141 13 H11 hc E 11 8 4 1.083 110.968 -174.566 0.07179 14 H12 hc E 11 8 4 1.086 111.389 64.312 0.08044 15 C3 c3 M 8 4 3 1.534 109.617 122.442 0.10090 16 H4 hc E 15 8 4 1.086 107.217 56.279 -0.00750 17 H5 hc E 15 8 4 1.088 108.438 -58.634 -0.02479 18 C4 c3 M 15 8 4 1.529 115.539 177.773 -0.16760 19 H6 hc E 18 15 8 1.085 110.034 -173.907 0.03578 20 H7 hc E 18 15 8 1.085 112.122 66.801 0.03455 21 H8 hc E 18 15 8 1.083 110.880 -54.335 0.04383 LOOP IMPROPER DONE STOP 2,3-dimethylbutanol 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 C4 c3 M 3 2 1 1.540 111.208 180.000 -0.24191 5 H5 hc E 4 3 2 1.086 104.182 118.050 0.05778 6 H6 hc E 4 3 2 1.083 114.206 -125.106 0.05089 7 H7 hc E 4 3 2 1.088 6.378 -118.686 0.04834 8 C3 c3 M 4 3 2 1.534 107.914 0.667 0.19246 9 H4 hc E 8 4 3 1.090 107.505 178.452 -0.02484 10 C5 c3 3 8 4 3 1.536 108.876 61.975 -0.28976 11 H8 hc E 10 8 4 1.087 110.364 50.332 0.07500 12 H9 hc E 10 8 4 1.084 112.842 169.927 0.05145 13 H10 hc E 10 8 4 1.087 110.952 -68.822 0.05886 14 C2 c3 M 8 4 3 1.548 111.928 -63.490 0.19117 15 H3 hc E 14 8 4 1.089 108.065 64.896 -0.01191 16 C6 c3 3 14 8 4 1.534 112.577 -54.434 -0.23519 17 H11 hc E 16 14 8 1.081 110.396 -173.662 0.06496 18 H12 hc E 16 14 8 1.084 111.800 66.374 0.04550 19 H13 hc E 16 14 8 1.088 110.829 -53.958 0.04393 20 C1 c3 M 14 8 4 1.530 111.728 -178.077 0.05796 21 H1 h1 E 20 14 8 1.085 110.728 -56.125 0.01284 22 H2 h1 E 20 14 8 1.090 109.596 62.560 0.00469 23 O1 oh M 20 14 8 1.407 108.811 -176.491 -0.44158 24 H14 ho E 23 20 14 0.946 109.430 179.906 0.28938 LOOP IMPROPER DONE STOP 1-pentanol 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 C5 c3 M 3 2 1 1.540 111.208 180.000 -0.18192 5 H9 hc E 4 3 2 1.086 69.117 -178.475 0.03657 6 H10 hc E 4 3 2 1.087 72.321 63.930 0.03683 7 H11 hc E 4 3 2 1.086 176.505 154.983 0.03675 8 C4 c3 M 4 3 2 1.529 71.816 -56.288 0.19978 9 H7 hc E 8 4 3 1.087 109.412 -116.041 -0.04156 10 H8 hc E 8 4 3 1.088 109.396 0.015 -0.04157 11 C3 c3 M 8 4 3 1.530 112.999 121.978 -0.08338 12 H5 hc E 11 8 4 1.089 109.108 -57.874 0.00968 13 H6 hc E 11 8 4 1.089 109.103 57.797 0.00982 14 C2 c3 M 11 8 4 1.529 113.029 -179.988 0.02536 15 H3 hc E 14 11 8 1.087 110.155 -58.778 0.00553 16 H4 hc E 14 11 8 1.086 110.211 58.723 0.00561 17 C1 c3 M 14 11 8 1.519 112.897 -179.997 0.20821 18 H1 h1 E 17 14 11 1.089 109.996 -59.102 -0.02413 19 H2 h1 E 17 14 11 1.089 110.022 59.048 -0.02412 20 O1 oh M 17 14 11 1.404 108.210 179.984 -0.46035 21 H12 ho E 20 17 14 0.946 109.693 179.999 0.28288 LOOP IMPROPER DONE STOP 2-pentanol 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.28714 5 H1 hc E 4 3 2 1.088 72.342 -63.287 0.06851 6 H2 hc E 4 3 2 1.086 180.000 90.000 0.06449 7 H3 hc E 4 3 2 1.085 71.348 -180.000 0.06813 8 C2 c3 M 4 3 2 1.525 68.813 58.345 0.29332 9 H4 h1 E 8 4 3 1.090 108.884 -121.158 -0.02309 10 O1 oh S 8 4 3 1.410 110.653 -1.064 -0.45733 11 H12 ho E 10 8 4 0.947 109.596 -62.155 0.27658 12 C3 c3 M 8 4 3 1.524 112.268 118.561 -0.10126 13 H5 hc E 12 8 4 1.088 108.457 53.901 0.01515 14 H6 hc E 12 8 4 1.087 108.127 -61.755 0.03943 15 C4 c3 M 12 8 4 1.529 113.838 176.086 0.18049 16 H7 hc E 15 12 8 1.085 109.164 57.836 -0.02660 17 H8 hc E 15 12 8 1.088 109.302 -58.307 -0.03809 18 C5 c3 M 15 12 8 1.528 112.568 -179.957 -0.18473 19 H9 hc E 18 15 12 1.085 111.205 179.912 0.03884 20 H10 hc E 18 15 12 1.087 111.350 59.790 0.03700 21 H11 hc E 18 15 12 1.087 111.083 -60.187 0.03630 LOOP IMPROPER DONE STOP 3-pentanol 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.10296 5 H1 hc E 4 3 2 1.086 71.761 -63.708 0.02732 6 H2 hc E 4 3 2 1.083 180.000 90.000 0.02616 7 H3 hc E 4 3 2 1.087 71.932 -180.000 0.01933 8 C2 c3 M 4 3 2 1.527 69.094 58.003 0.03115 9 H4 hc E 8 4 3 1.087 109.739 -1.299 -0.01156 10 H5 hc E 8 4 3 1.087 109.737 -118.487 0.01424 11 C3 c3 M 8 4 3 1.524 113.480 120.343 0.17434 12 H6 h1 E 11 8 4 1.091 108.601 -55.365 0.00193 13 O1 oh S 11 8 4 1.411 106.974 62.356 -0.42219 14 H12 ho E 13 11 8 0.946 109.964 -165.399 0.26413 15 C4 c3 M 11 8 4 1.529 112.091 -175.412 0.00218 16 H7 hc E 15 11 8 1.088 108.545 58.282 0.00038 17 H8 hc E 15 11 8 1.087 108.548 -57.725 0.00379 18 C5 c3 M 15 11 8 1.529 113.818 -179.979 -0.09672 19 H9 hc E 18 15 11 1.085 110.941 -176.690 0.03143 20 H10 hc E 18 15 11 1.086 111.541 64.023 0.02068 21 H11 hc E 18 15 11 1.087 111.404 -56.935 0.01637 LOOP IMPROPER DONE STOP 2-methyl-1-pentanol 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 C5 c3 M 3 2 1 1.540 111.208 180.000 -0.22648 5 H8 hc E 4 3 2 1.086 66.151 172.710 0.04116 6 H9 hc E 4 3 2 1.086 70.029 51.682 0.05296 7 H10 hc E 4 3 2 1.087 171.398 127.504 0.04906 8 C4 c3 M 4 3 2 1.529 77.187 -66.892 0.24371 9 H6 hc E 8 4 3 1.086 109.030 -115.036 -0.03191 10 H7 hc E 8 4 3 1.088 109.350 0.993 -0.04691 11 C3 c3 M 8 4 3 1.532 112.443 122.502 -0.23104 12 H4 hc E 11 8 4 1.089 108.250 -53.415 0.03503 13 H5 hc E 11 8 4 1.090 109.085 61.683 0.04043 14 C2 c3 M 11 8 4 1.537 114.962 -175.201 0.22488 15 H3 hc E 14 11 8 1.088 108.423 56.324 -0.00197 16 C6 c3 3 14 11 8 1.532 112.964 -63.741 -0.24597 17 H11 hc E 16 14 11 1.082 110.559 -176.370 0.06356 18 H12 hc E 16 14 11 1.084 111.640 63.510 0.04143 19 H13 hc E 16 14 11 1.089 110.778 -56.581 0.06127 20 C1 c3 M 14 11 8 1.526 109.630 172.322 0.07072 21 H1 h1 E 20 14 11 1.088 109.670 -52.848 0.00503 22 H2 h1 E 20 14 11 1.090 109.765 65.099 0.00864 23 O1 oh M 20 14 11 1.405 109.075 -173.647 -0.44359 24 H14 ho E 23 20 14 0.947 109.587 -177.579 0.28996 LOOP IMPROPER DONE STOP 2-methyl-2-pentanol 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.38323 5 H1 hc E 4 3 2 1.088 72.005 -63.534 0.09107 6 H2 hc E 4 3 2 1.084 180.000 90.000 0.08745 7 H3 hc E 4 3 2 1.086 71.415 -180.000 0.08956 8 C2 c3 M 4 3 2 1.531 69.671 57.572 0.39682 9 O1 oh S 8 4 3 1.416 109.182 -122.009 -0.47132 10 H11 ho E 9 8 4 0.947 109.489 62.264 0.28307 11 C6 c3 3 8 4 3 1.532 110.111 -1.653 -0.30786 12 H12 hc E 11 8 4 1.088 110.388 -54.729 0.07114 13 H13 hc E 11 8 4 1.083 110.999 -174.171 0.05757 14 H14 hc E 11 8 4 1.085 111.349 64.627 0.07915 15 C3 c3 M 8 4 3 1.534 109.592 122.586 -0.07556 16 H4 hc E 15 8 4 1.087 107.122 56.714 0.02514 17 H5 hc E 15 8 4 1.088 108.487 -58.079 0.00877 18 C4 c3 M 15 8 4 1.530 116.013 178.280 0.18743 19 H6 hc E 18 15 8 1.086 110.198 65.070 -0.02636 20 H7 hc E 18 15 8 1.085 109.220 -51.960 -0.02322 21 C5 c3 M 18 15 8 1.529 111.961 -173.630 -0.24809 22 H8 hc E 21 18 15 1.086 111.173 -179.413 0.05242 23 H9 hc E 21 18 15 1.087 111.202 60.582 0.05511 24 H10 hc E 21 18 15 1.087 111.322 -59.413 0.05092 LOOP IMPROPER DONE STOP 2-methyl-3-pentanol 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.27010 5 H1 hc E 4 3 2 1.086 71.696 -63.684 0.06153 6 H2 hc E 4 3 2 1.081 180.000 90.000 0.06425 7 H3 hc E 4 3 2 1.088 71.848 -180.000 0.05878 8 C2 c3 M 4 3 2 1.532 68.686 58.024 0.22954 9 H4 hc E 8 4 3 1.088 108.065 -119.717 0.00336 10 C6 c3 3 8 4 3 1.534 110.095 -1.463 -0.32580 11 H12 hc E 10 8 4 1.085 110.142 -50.697 0.08203 12 H13 hc E 10 8 4 1.083 112.585 -170.467 0.05853 13 H14 hc E 10 8 4 1.087 111.177 68.207 0.07407 14 C3 c3 M 8 4 3 1.534 110.763 123.815 0.11400 15 H5 h1 E 14 8 4 1.092 108.209 -58.282 0.01025 16 O1 oh S 14 8 4 1.412 106.395 58.946 -0.44401 17 H11 ho E 16 14 8 0.946 109.822 -164.274 0.28096 18 C4 c3 M 14 8 4 1.532 114.014 -179.046 0.05342 19 H6 hc E 18 14 8 1.084 109.195 63.310 0.00327 20 H7 hc E 18 14 8 1.087 108.765 -53.335 -0.00143 21 C5 c3 M 18 14 8 1.530 113.446 -175.375 -0.17013 22 H8 hc E 21 18 14 1.085 110.678 -175.341 0.04551 23 H9 hc E 21 18 14 1.085 111.659 65.300 0.03850 24 H10 hc E 21 18 14 1.087 111.380 -55.923 0.03346 LOOP IMPROPER DONE STOP 4-methyl-2-pentanol 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.32525 5 H1 hc E 4 3 2 1.087 72.335 -63.336 0.07152 6 H2 hc E 4 3 2 1.085 180.000 90.000 0.07596 7 H3 hc E 4 3 2 1.085 71.348 -180.000 0.08009 8 C2 c3 M 4 3 2 1.526 68.675 58.255 0.34969 9 H4 h1 E 8 4 3 1.090 108.750 -122.699 -0.02464 10 O1 oh S 8 4 3 1.411 110.069 -2.896 -0.44530 11 H14 ho E 10 8 4 0.947 109.416 -61.008 0.27192 12 C3 c3 M 8 4 3 1.527 111.634 117.313 -0.29712 13 H5 hc E 12 8 4 1.088 107.282 43.103 0.06388 14 H6 hc E 12 8 4 1.088 108.036 -71.440 0.08883 15 C4 c3 M 12 8 4 1.539 116.781 164.200 0.33441 16 H7 hc E 15 12 8 1.090 107.561 -51.097 -0.02728 17 C6 c3 3 15 12 8 1.532 113.780 68.530 -0.28632 18 H11 hc E 17 15 12 1.087 110.309 178.581 0.05606 19 H12 hc E 17 15 12 1.081 112.006 -60.508 0.05777 20 H13 hc E 17 15 12 1.087 110.662 59.432 0.07351 21 C5 c3 M 15 12 8 1.534 109.638 -167.687 -0.34416 22 H8 hc E 21 15 12 1.086 111.057 178.148 0.07775 23 H9 hc E 21 15 12 1.086 111.564 57.910 0.07274 24 H10 hc E 21 15 12 1.087 110.846 -62.255 0.07592 LOOP IMPROPER DONE STOP cyclopentanol 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 O1 oh M 3 2 1 1.540 111.208 180.000 -0.48030 5 H10 ho E 4 3 2 0.947 101.518 74.555 0.28201 6 C1 c3 M 4 3 2 1.402 114.801 -43.503 0.27001 7 H1 h1 E 6 4 3 1.091 109.909 56.351 -0.01978 8 C2 c3 M 6 4 3 1.529 114.801 180.000 -0.09903 9 H2 hc E 8 6 4 1.086 108.018 43.503 0.02719 10 H3 hc E 8 6 4 1.087 113.416 -75.785 0.00779 11 C3 c3 M 8 6 4 1.536 103.668 161.253 0.05671 12 H4 hc E 11 8 6 1.086 110.152 89.745 -0.00938 13 H5 hc E 11 8 6 1.083 112.072 -151.566 -0.00536 14 C4 c3 M 11 8 6 1.556 105.382 -29.022 -0.08702 15 H6 hc E 14 11 8 1.084 110.439 126.022 0.01953 16 H7 hc E 14 11 8 1.084 111.745 -115.506 0.02104 17 C5 c3 M 14 11 8 1.542 105.891 5.748 -0.01451 18 H8 hc E 17 14 11 1.086 110.996 -96.039 0.02807 19 H9 hc E 17 14 11 1.083 113.372 142.897 0.00305 LOOP C5 C1 IMPROPER DONE STOP 1-hexanol 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 C6 c3 M 3 2 1 1.540 111.208 180.000 -0.23311 5 H11 hc E 4 3 2 1.086 108.905 122.484 0.05110 6 H12 hc E 4 3 2 1.087 107.570 -121.097 0.04720 7 H13 hc E 4 3 2 1.086 1.288 145.008 0.04726 8 C5 c3 M 4 3 2 1.528 110.130 0.200 0.18030 9 H9 hc E 8 4 3 1.087 109.349 62.889 -0.03551 10 H10 hc E 8 4 3 1.088 109.341 178.881 -0.03550 11 C4 c3 M 8 4 3 1.529 112.978 -59.168 0.06694 12 H7 hc E 11 8 4 1.089 109.325 -57.897 -0.02185 13 H8 hc E 11 8 4 1.089 109.307 57.946 -0.02185 14 C3 c3 M 11 8 4 1.530 113.328 -180.000 -0.12422 15 H5 hc E 14 11 8 1.090 109.152 -57.852 0.01041 16 H6 hc E 14 11 8 1.089 109.156 57.891 0.01064 17 C2 c3 M 14 11 8 1.529 113.029 -179.949 0.12688 18 H3 hc E 17 14 11 1.087 110.155 -58.778 -0.01280 19 H4 hc E 17 14 11 1.087 110.209 58.722 -0.01272 20 C1 c3 M 17 14 11 1.519 112.897 -179.997 0.16847 21 H1 h1 E 20 17 14 1.089 110.040 -59.118 -0.01672 22 H2 h1 E 20 17 14 1.089 110.022 59.048 -0.01676 23 O1 oh M 20 17 14 1.404 108.210 179.984 -0.46758 24 H14 ho E 23 20 17 0.946 109.693 179.999 0.28938 LOOP IMPROPER DONE STOP 3-hexanol 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.14739 5 H1 hc E 4 3 2 1.085 72.847 -64.399 0.03850 6 H2 hc E 4 3 2 1.086 180.000 90.000 0.03308 7 H3 hc E 4 3 2 1.087 71.832 -180.000 0.02853 8 C2 c3 M 4 3 2 1.529 68.437 57.170 0.05912 9 H4 hc E 8 4 3 1.087 109.189 -5.420 -0.00609 10 H5 hc E 8 4 3 1.088 109.467 -122.345 -0.00316 11 C3 c3 M 8 4 3 1.529 113.831 115.987 0.17352 12 H6 h1 E 11 8 4 1.091 108.583 -60.088 0.00001 13 O1 oh S 11 8 4 1.411 111.267 60.092 -0.41931 14 H14 ho E 13 11 8 0.946 109.914 -71.592 0.26113 15 C4 c3 M 11 8 4 1.524 112.042 179.842 -0.16584 16 H7 hc E 15 11 8 1.088 108.610 52.514 0.02263 17 H8 hc E 15 11 8 1.087 108.177 -63.208 0.04938 18 C5 c3 M 15 11 8 1.530 113.807 174.707 0.25745 19 H9 hc E 18 15 11 1.084 109.117 57.527 -0.04554 20 H10 hc E 18 15 11 1.088 109.291 -58.703 -0.05080 21 C6 c3 M 18 15 11 1.528 112.554 179.680 -0.20624 22 H11 hc E 21 18 15 1.086 111.153 179.889 0.03748 23 H12 hc E 21 18 15 1.087 111.369 59.790 0.04169 24 H13 hc E 21 18 15 1.087 111.139 -60.231 0.04184 LOOP IMPROPER DONE STOP cyclohexanol 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 O1 oh M 3 2 1 1.540 111.208 180.000 -0.46716 5 H12 ho E 4 3 2 0.948 2.924 82.875 0.27863 6 C1 c3 M 4 3 2 1.407 107.286 -56.570 0.23942 7 H1 h1 E 6 4 3 1.092 109.492 62.405 -0.00930 8 C2 c3 M 6 4 3 1.523 107.286 180.000 -0.06435 9 H2 hc E 8 6 4 1.087 108.168 56.570 0.03858 10 H3 hc E 8 6 4 1.086 109.144 -59.395 0.02375 11 C3 c3 M 8 6 4 1.531 111.496 177.727 -0.03284 12 H4 hc E 11 8 6 1.089 109.523 65.946 0.01293 13 H5 hc E 11 8 6 1.086 109.851 -177.572 0.01085 14 C4 c3 M 11 8 6 1.532 111.546 -55.064 -0.00338 15 H6 hc E 14 11 8 1.089 109.249 -66.178 0.00766 16 H7 hc E 14 11 8 1.087 110.202 176.978 -0.00170 17 C5 c3 M 14 11 8 1.531 111.264 54.531 0.03062 18 H8 hc E 17 14 11 1.089 109.296 66.389 -0.00336 19 H9 hc E 17 14 11 1.086 110.368 -176.794 -0.00228 20 C6 c3 M 17 14 11 1.532 111.206 -54.531 -0.10378 21 H10 hc E 20 17 14 1.088 110.140 -64.877 0.02869 22 H11 hc E 20 17 14 1.090 110.235 177.512 0.01701 LOOP C6 C1 IMPROPER DONE STOP 4-heptanol 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.20631 5 H1 hc E 4 3 2 1.086 72.307 -64.153 0.04173 6 H2 hc E 4 3 2 1.087 180.000 90.000 0.04026 7 H3 hc E 4 3 2 1.086 72.366 -180.000 0.04119 8 C2 c3 M 4 3 2 1.529 68.633 57.973 0.21888 9 H4 hc E 8 4 3 1.084 109.774 -1.650 -0.03879 10 H5 hc E 8 4 3 1.089 109.235 -118.221 -0.04283 11 C3 c3 M 8 4 3 1.529 112.552 120.202 -0.09977 12 H6 hc E 11 8 4 1.087 109.519 58.412 0.01599 13 H7 hc E 11 8 4 1.087 109.610 -58.511 0.03943 14 C4 c3 M 11 8 4 1.525 113.799 -179.739 0.14838 15 H8 h1 E 14 11 8 1.091 108.546 -54.908 0.00547 16 O1 oh S 14 11 8 1.411 106.984 62.877 -0.40400 17 H16 ho E 16 14 11 0.946 109.931 -165.772 0.24820 18 C5 c3 M 14 11 8 1.529 111.982 -174.866 -0.12040 19 H9 hc E 18 14 11 1.088 108.492 57.751 0.02760 20 H10 hc E 18 14 11 1.087 108.571 -58.083 0.02956 21 C6 c3 M 18 14 11 1.530 114.263 179.504 0.19595 22 H11 hc E 21 18 14 1.088 109.620 61.757 -0.02318 23 H12 hc E 21 18 14 1.090 109.536 -54.991 -0.03213 24 C7 c3 M 21 18 14 1.528 112.760 -176.864 -0.25262 25 H13 hc E 24 21 18 1.086 111.213 -179.532 0.05347 26 H14 hc E 24 21 18 1.086 111.123 60.433 0.05736 27 H15 hc E 24 21 18 1.085 111.060 -59.480 0.05654 LOOP IMPROPER DONE STOP cycloheptanol 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 O1 oh M 3 2 1 1.540 111.208 180.000 -0.47257 5 H14 ho E 4 3 2 0.947 108.722 -55.814 0.28339 6 C1 c3 M 4 3 2 1.410 110.594 64.561 0.23067 7 H1 h1 E 6 4 3 1.091 109.210 -61.691 -0.00475 8 C2 c3 M 6 4 3 1.532 110.594 -180.000 -0.13180 9 H2 hc E 8 6 4 1.087 109.668 -64.561 0.03987 10 H3 hc E 8 6 4 1.089 107.041 50.207 0.02242 11 C3 c3 M 8 6 4 1.535 113.666 169.849 0.07596 12 H4 hc E 11 8 6 1.087 108.366 -37.738 -0.01876 13 H5 hc E 11 8 6 1.086 109.142 -152.136 -0.00970 14 C4 c3 M 11 8 6 1.537 116.161 85.913 -0.03166 15 H6 hc E 14 11 8 1.086 109.110 83.650 -0.00013 16 H7 hc E 14 11 8 1.087 107.673 -161.890 0.00039 17 C5 c3 M 14 11 8 1.538 116.675 -38.918 0.06404 18 H8 hc E 17 14 11 1.087 109.559 85.558 -0.01086 19 H9 hc E 17 14 11 1.086 107.728 -160.007 -0.01121 20 C6 c3 M 17 14 11 1.536 116.067 -37.170 -0.08503 21 H10 hc E 20 17 14 1.089 110.448 -40.982 0.02650 22 H11 hc E 20 17 14 1.086 108.283 -156.466 0.02100 23 C7 c3 M 20 17 14 1.533 113.916 84.364 -0.05322 24 H12 hc E 23 20 17 1.086 109.140 51.479 0.04128 25 H13 hc E 23 20 17 1.086 109.540 167.496 0.02415 LOOP C7 C1 IMPROPER DONE STOP 1-heptanol 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 C7 c3 M 3 2 1 1.540 111.208 180.000 -0.19731 5 H13 hc E 4 3 2 1.085 69.166 -178.531 0.04616 6 H14 hc E 4 3 2 1.086 72.371 63.930 0.03931 7 H15 hc E 4 3 2 1.086 176.505 154.983 0.03921 8 C6 c3 M 4 3 2 1.529 71.816 -56.288 0.13098 9 H11 hc E 8 4 3 1.088 109.351 -116.059 -0.02675 10 H12 hc E 8 4 3 1.087 109.368 -0.031 -0.02680 11 C5 c3 M 8 4 3 1.530 112.999 121.978 0.04980 12 H9 hc E 11 8 4 1.089 109.236 -57.886 -0.01583 13 H10 hc E 11 8 4 1.089 109.209 57.852 -0.01575 14 C4 c3 M 11 8 4 1.529 113.309 179.994 0.02360 15 H7 hc E 14 11 8 1.089 109.325 -57.998 -0.02014 16 H8 hc E 14 11 8 1.088 109.344 57.932 -0.02013 17 C3 c3 M 14 11 8 1.530 113.291 -179.967 -0.02020 18 H5 hc E 17 14 11 1.090 109.136 -57.909 -0.00779 19 H6 hc E 17 14 11 1.089 109.191 57.845 -0.00763 20 C2 c3 M 17 14 11 1.529 113.011 -179.983 0.07227 21 H3 hc E 20 17 14 1.087 110.155 -58.811 -0.00156 22 H4 hc E 20 17 14 1.087 110.209 58.689 -0.00150 23 C1 c3 M 20 17 14 1.519 112.897 179.970 0.16680 24 H1 h1 E 23 20 17 1.089 110.040 -59.118 -0.01653 25 H2 h1 E 23 20 17 1.089 110.022 59.048 -0.01653 26 O1 oh M 23 20 17 1.405 108.199 179.962 -0.46209 27 H16 ho E 26 23 20 0.946 109.630 179.966 0.28841 LOOP IMPROPER DONE STOP 1-octanol 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 C8 c3 M 3 2 1 1.540 111.208 180.000 -0.19762 5 H15 hc E 4 3 2 1.085 108.879 122.467 0.04229 6 H16 hc E 4 3 2 1.087 107.506 -121.068 0.03972 7 H17 hc E 4 3 2 1.087 1.287 145.008 0.03984 8 C7 c3 M 4 3 2 1.528 110.095 0.160 0.17274 9 H13 hc E 8 4 3 1.089 109.360 62.928 -0.03526 10 H14 hc E 8 4 3 1.088 109.305 178.826 -0.03520 11 C6 c3 M 8 4 3 1.530 113.088 -59.135 -0.01969 12 H11 hc E 11 8 4 1.089 109.170 -57.825 -0.00398 13 H12 hc E 11 8 4 1.088 109.193 57.865 -0.00400 14 C5 c3 M 11 8 4 1.529 113.349 -179.997 0.01902 15 H9 hc E 14 11 8 1.089 109.323 -57.920 -0.01655 16 H10 hc E 14 11 8 1.089 109.275 57.938 -0.01640 17 C4 c3 M 14 11 8 1.529 113.270 -179.991 0.12632 18 H7 hc E 17 14 11 1.089 109.325 -57.989 -0.03721 19 H8 hc E 17 14 11 1.088 109.344 57.941 -0.03722 20 C3 c3 M 17 14 11 1.530 113.291 -179.958 -0.07491 21 H5 hc E 20 17 14 1.090 109.136 -57.909 0.00348 22 H6 hc E 20 17 14 1.088 109.190 57.844 0.00359 23 C2 c3 M 20 17 14 1.529 113.011 -179.983 0.06369 24 H3 hc E 23 20 17 1.087 110.155 -58.811 -0.00096 25 H4 hc E 23 20 17 1.087 110.209 58.689 -0.00085 26 C1 c3 M 23 20 17 1.519 112.897 179.970 0.18542 27 H1 h1 E 26 23 20 1.089 110.040 -59.118 -0.01982 28 H2 h1 E 26 23 20 1.089 110.022 59.048 -0.01982 29 O1 oh M 26 23 20 1.405 108.199 179.962 -0.46275 30 H18 ho E 29 26 23 0.946 109.630 179.966 0.28615 LOOP IMPROPER DONE STOP allyl alcohol 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 C3 c2 M 3 2 1 1.540 111.208 180.000 -0.35205 5 H4 ha E 4 3 2 1.075 68.151 -176.782 0.12716 6 H5 ha E 4 3 2 1.078 125.241 75.664 0.13054 7 C2 c2 M 4 3 2 1.317 78.616 -45.941 -0.02808 8 H3 ha E 7 4 3 1.077 120.566 -55.328 0.08674 9 C1 c3 M 7 4 3 1.508 124.919 124.607 0.19128 10 H1 h1 E 9 7 4 1.088 110.090 -59.172 0.00371 11 H2 h1 E 9 7 4 1.088 110.093 59.223 0.00374 12 O1 oh M 9 7 4 1.404 107.935 -179.962 -0.43937 13 H6 ho E 12 9 7 0.946 109.693 -179.990 0.27632 LOOP IMPROPER C2 H4 C3 H5 C3 C1 C2 H3 DONE STOP cyclopentanol 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 O1 oh M 3 2 1 1.540 111.208 180.000 -0.48030 5 H10 ho E 4 3 2 0.947 101.518 74.555 0.28201 6 C1 c3 M 4 3 2 1.402 114.801 -43.503 0.27001 7 H1 h1 E 6 4 3 1.091 109.909 56.351 -0.01978 8 C2 c3 M 6 4 3 1.529 114.801 180.000 -0.09903 9 H2 hc E 8 6 4 1.086 108.018 43.503 0.02719 10 H3 hc E 8 6 4 1.087 113.416 -75.785 0.00779 11 C3 c3 M 8 6 4 1.536 103.668 161.253 0.05671 12 H4 hc E 11 8 6 1.086 110.152 89.745 -0.00938 13 H5 hc E 11 8 6 1.083 112.072 -151.566 -0.00536 14 C4 c3 M 11 8 6 1.556 105.382 -29.022 -0.08702 15 H6 hc E 14 11 8 1.084 110.439 126.022 0.01953 16 H7 hc E 14 11 8 1.084 111.745 -115.506 0.02104 17 C5 c3 M 14 11 8 1.542 105.891 5.748 -0.01451 18 H8 hc E 17 14 11 1.086 110.996 -96.039 0.02807 19 H9 hc E 17 14 11 1.083 113.372 142.897 0.00305 LOOP C5 C1 IMPROPER DONE STOP phenol 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 O1 oh M 3 2 1 1.540 111.208 180.000 -0.39714 5 H6 ho E 4 3 2 0.947 19.373 -0.000 0.28876 6 C1 ca M 4 3 2 1.353 91.228 -180.000 0.30016 7 C2 ca M 6 4 3 1.388 117.442 180.000 -0.19379 8 H1 ha E 7 6 4 1.074 118.986 0.000 0.11357 9 C3 ca M 7 6 4 1.382 119.573 -180.000 -0.05314 10 H2 ha E 9 7 6 1.075 119.281 180.000 0.08451 11 C4 ca M 9 7 6 1.389 120.812 0.000 -0.14929 12 H3 ha E 11 9 7 1.074 120.435 180.000 0.09175 13 C5 ca M 11 9 7 1.383 119.098 0.000 -0.02822 14 H4 ha E 13 11 9 1.076 120.066 180.000 0.08225 15 C6 ca M 13 11 9 1.386 120.703 0.000 -0.25124 16 H5 ha E 15 13 11 1.077 120.250 180.000 0.11180 LOOP C6 C1 IMPROPER C6 C2 C1 O1 C1 C3 C2 H1 C4 C2 C3 H2 C5 C3 C4 H3 C4 C6 C5 H4 C5 C1 C6 H5 DONE STOP 4-bromophenol 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 C3 ca M 3 2 1 1.540 111.208 180.000 0.05375 5 H2 ha E 4 3 2 1.072 153.769 180.000 0.06714 6 C2 ca M 4 3 2 1.381 86.180 0.000 -0.25402 7 H1 ha E 6 4 3 1.074 120.906 -180.000 0.13058 8 C1 ca M 6 4 3 1.388 119.979 0.000 0.34298 9 O1 oh S 8 6 4 1.349 117.433 -180.000 -0.39726 10 H5 ho E 9 8 6 0.948 110.932 180.000 0.29165 11 C6 ca M 8 6 4 1.386 119.933 0.000 -0.32194 12 H4 ha E 11 8 6 1.077 120.265 -180.000 0.13105 13 C5 ca M 11 8 6 1.386 120.020 0.000 0.09046 14 H3 ha E 13 11 8 1.073 119.979 -180.000 0.06148 15 C4 ca M 13 11 8 1.379 119.766 0.000 -0.13709 16 Br1 br M 15 13 11 1.899 119.802 -180.000 -0.05878 LOOP C4 C3 IMPROPER C4 C2 C3 H2 C3 C1 C2 H1 C6 C2 C1 O1 C5 C1 C6 H4 C6 C4 C5 H3 Br1 C5 C4 C3 DONE STOP 4-nitrophenol 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 C3 ca M 3 2 1 1.540 111.208 180.000 -0.11602 5 H2 ha E 4 3 2 1.072 152.789 180.000 0.11181 6 C2 ca M 4 3 2 1.376 86.374 0.000 -0.14894 7 H1 ha E 6 4 3 1.073 121.205 -180.000 0.11699 8 C1 ca M 6 4 3 1.392 119.749 0.000 0.29139 9 O3 oh S 8 6 4 1.340 117.192 -180.000 -0.38220 10 H5 ho E 9 8 6 0.948 111.377 180.000 0.29614 11 C6 ca M 8 6 4 1.390 120.438 0.000 -0.22087 12 H4 ha E 11 8 6 1.076 120.235 -180.000 0.11839 13 C5 ca M 11 8 6 1.381 119.826 0.000 -0.07786 14 H3 ha E 13 11 8 1.070 120.805 -180.000 0.10950 15 C4 ca M 13 11 8 1.382 119.251 0.000 -0.00118 16 N1 no M 15 13 11 1.450 119.276 -180.000 0.50239 17 O2 o E 16 15 13 1.195 117.800 180.000 -0.29698 18 O1 o M 16 15 13 1.195 117.778 0.000 -0.30253 LOOP C4 C3 IMPROPER C4 C2 C3 H2 C3 C1 C2 H1 C6 C2 C1 O3 C5 C1 C6 H4 C6 C4 C5 H3 C5 C3 C4 N1 C4 O2 N1 O1 DONE STOP 4-tert-butylphenol 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 C3 ca M 3 2 1 1.540 111.208 180.000 -0.14716 5 H2 ha E 4 3 2 1.075 155.843 180.000 0.10399 6 C2 ca M 4 3 2 1.378 86.380 0.000 -0.15815 7 H1 ha E 6 4 3 1.074 121.135 -180.000 0.10789 8 C1 ca M 6 4 3 1.389 119.761 0.000 0.27919 9 O1 oh S 8 6 4 1.354 117.707 -180.000 -0.39692 10 H14 ho E 9 8 6 0.947 110.556 -179.871 0.28927 11 C6 ca M 8 6 4 1.379 119.259 0.000 -0.24510 12 H4 ha E 11 8 6 1.078 120.261 -180.000 0.11201 13 C5 ca M 11 8 6 1.391 120.148 0.000 -0.09440 14 H3 ha E 13 11 8 1.073 117.445 -180.000 0.09488 15 C4 ca M 13 11 8 1.386 121.997 0.000 -0.02505 16 C7 c3 M 15 13 11 1.537 123.445 -180.000 0.39846 17 C9 c3 3 16 15 13 1.541 109.729 119.919 -0.29595 18 H8 hc E 17 16 15 1.087 110.520 -179.662 0.06724 19 H9 hc E 17 16 15 1.085 110.884 -59.871 0.06134 20 H10 hc E 17 16 15 1.084 111.943 60.486 0.06219 21 C10 c3 3 16 15 13 1.536 112.217 0.000 -0.29782 22 H11 hc E 21 16 15 1.086 109.695 180.000 0.07067 23 H12 hc E 21 16 15 1.085 111.896 60.835 0.05933 24 H13 hc E 21 16 15 1.086 111.878 -60.863 0.05930 25 C8 c3 M 16 15 13 1.541 109.729 -119.919 -0.29625 26 H5 hc E 25 16 15 1.087 110.494 179.614 0.06735 27 H6 hc E 25 16 15 1.086 110.862 59.822 0.06139 28 H7 hc E 25 16 15 1.084 111.968 -60.531 0.06225 LOOP C4 C3 IMPROPER C4 C2 C3 H2 C3 C1 C2 H1 C6 C2 C1 O1 C5 C1 C6 H4 C6 C4 C5 H3 C7 C5 C4 C3 DONE STOP 2-cresol 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 C7 c3 M 3 2 1 1.540 111.208 180.000 -0.29589 5 H5 hc E 4 3 2 1.085 61.297 -113.736 0.08910 6 H6 hc E 4 3 2 1.085 61.551 113.664 0.08905 7 H7 hc E 4 3 2 1.083 158.385 -179.713 0.07750 8 C2 ca M 4 3 2 1.509 90.911 0.000 0.13347 9 C1 ca M 8 4 3 1.395 120.102 0.000 0.18753 10 O1 oh S 9 8 4 1.356 116.914 0.000 -0.38121 11 H8 ho E 10 9 8 0.947 110.525 -180.000 0.29050 12 C6 ca M 9 8 4 1.383 121.096 -180.000 -0.22390 13 H4 ha E 12 9 8 1.078 119.788 180.000 0.11230 14 C5 ca M 12 9 8 1.388 119.974 0.000 -0.06813 15 H3 ha E 14 12 9 1.076 119.525 180.000 0.09049 16 C4 ca M 14 12 9 1.380 119.997 0.000 -0.13576 17 H2 ha E 16 14 12 1.075 120.508 180.000 0.09675 18 C3 ca M 16 14 12 1.389 119.286 0.000 -0.16984 19 H1 ha E 18 16 14 1.076 119.336 180.000 0.10804 LOOP C3 C2 IMPROPER C7 C3 C2 C1 C6 C2 C1 O1 C5 C1 C6 H4 C6 C4 C5 H3 C5 C3 C4 H2 C4 C2 C3 H1 DONE STOP 3-cresol 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 C2 ca M 3 2 1 1.540 111.208 180.000 -0.31239 5 H1 ha E 4 3 2 1.074 144.816 0.000 0.13765 6 C1 ca M 4 3 2 1.390 26.436 -0.000 0.32518 7 O1 oh S 6 4 3 1.353 117.114 -180.000 -0.39427 8 H8 ho E 7 6 4 0.946 110.568 179.935 0.28741 9 C6 ca M 6 4 3 1.383 120.368 0.000 -0.29533 10 H4 ha E 9 6 4 1.077 120.453 -180.000 0.12115 11 C5 ca M 9 6 4 1.389 119.066 0.000 -0.00023 12 H3 ha E 11 9 6 1.076 119.265 -180.000 0.08353 13 C4 ca M 11 9 6 1.380 120.880 0.000 -0.26761 14 H2 ha E 13 11 9 1.076 120.002 -180.000 0.11414 15 C3 ca M 13 11 9 1.396 120.060 0.000 0.25126 16 C7 c3 M 15 13 11 1.512 120.161 -180.000 -0.27682 17 H5 hc E 16 15 13 1.086 110.891 -60.067 0.07734 18 H6 hc E 16 15 13 1.083 111.418 179.602 0.07167 19 H7 hc E 16 15 13 1.086 110.913 59.279 0.07732 LOOP C3 C2 IMPROPER C3 C1 C2 H1 C2 C6 C1 O1 C5 C1 C6 H4 C4 C6 C5 H3 C5 C3 C4 H2 C7 C4 C3 C2 DONE STOP 4-cresol 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 C3 ca M 3 2 1 1.540 111.208 180.000 -0.17549 5 H2 ha E 4 3 2 1.077 154.649 180.000 0.10836 6 C2 ca M 4 3 2 1.379 86.465 0.000 -0.16429 7 H1 ha E 6 4 3 1.074 121.265 -180.000 0.11433 8 C1 ca M 6 4 3 1.390 119.713 0.000 0.26421 9 O1 oh S 8 6 4 1.354 117.532 -180.000 -0.39153 10 H8 ho E 9 8 6 0.947 110.535 180.000 0.28717 11 C6 ca M 8 6 4 1.381 119.626 0.000 -0.23220 12 H4 ha E 11 8 6 1.078 120.237 -180.000 0.11554 13 C5 ca M 11 8 6 1.390 119.864 0.000 -0.14854 14 H3 ha E 13 11 8 1.076 118.723 -180.000 0.10633 15 C4 ca M 13 11 8 1.383 121.564 0.000 0.17011 16 C7 c3 M 15 13 11 1.512 121.785 -180.000 -0.28150 17 H5 hc E 16 15 13 1.087 111.397 -120.018 0.07734 18 H6 hc E 16 15 13 1.086 111.408 120.095 0.07737 19 H7 hc E 16 15 13 1.085 111.185 0.000 0.07278 LOOP C4 C3 IMPROPER C4 C2 C3 H2 C3 C1 C2 H1 C6 C2 C1 O1 C5 C1 C6 H4 C6 C4 C5 H3 C7 C5 C4 C3 DONE STOP 2,2,2-trifluoroethanol 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 F1 f M 3 2 1 1.540 111.208 180.000 -0.14811 5 C2 c3 M 4 3 2 1.327 68.229 -60.105 0.36630 6 F2 f E 5 4 3 1.318 107.701 -119.241 -0.11531 7 F3 f E 5 4 3 1.319 107.695 -3.084 -0.11531 8 C1 c3 M 5 4 3 1.508 109.296 118.798 0.04514 9 H1 h1 E 8 5 4 1.085 107.485 -58.484 0.04113 10 H2 h1 E 8 5 4 1.085 107.438 58.542 0.04129 11 O1 oh M 8 5 4 1.390 107.779 -179.991 -0.41409 12 H3 ho E 11 8 5 0.947 109.907 -179.998 0.29896 LOOP IMPROPER DONE STOP p-bromophenol 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 C3 ca M 3 2 1 1.540 111.208 180.000 0.05375 5 H2 ha E 4 3 2 1.072 153.769 180.000 0.06714 6 C2 ca M 4 3 2 1.381 86.180 0.000 -0.25402 7 H1 ha E 6 4 3 1.074 120.906 -180.000 0.13058 8 C1 ca M 6 4 3 1.388 119.979 0.000 0.34298 9 O1 oh S 8 6 4 1.349 117.433 -180.000 -0.39726 10 H5 ho E 9 8 6 0.948 110.932 180.000 0.29165 11 C6 ca M 8 6 4 1.386 119.933 0.000 -0.32194 12 H4 ha E 11 8 6 1.077 120.265 -180.000 0.13105 13 C5 ca M 11 8 6 1.386 120.020 0.000 0.09046 14 H3 ha E 13 11 8 1.073 119.979 -180.000 0.06148 15 C4 ca M 13 11 8 1.379 119.766 0.000 -0.13709 16 Br1 br M 15 13 11 1.899 119.802 -180.000 -0.05878 LOOP C4 C3 IMPROPER C4 C2 C3 H2 C3 C1 C2 H1 C6 C2 C1 O1 C5 C1 C6 H4 C6 C4 C5 H3 Br1 C5 C4 C3 DONE STOP 2-methoxyethanol 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 C3 c3 M 3 2 1 1.540 111.208 180.000 0.02255 5 H5 h1 E 4 3 2 1.081 114.361 112.504 0.05487 6 H6 h1 E 4 3 2 1.089 6.394 144.737 0.01889 7 H7 h1 E 4 3 2 1.088 108.603 -125.525 0.01896 8 O1 os M 4 3 2 1.393 105.834 -5.783 -0.29438 9 C2 c3 M 8 4 3 1.394 114.275 -57.297 0.19776 10 H3 h1 E 9 8 4 1.088 111.080 -59.886 0.00575 11 H4 h1 E 9 8 4 1.088 111.074 60.018 0.00558 12 C1 c3 M 9 8 4 1.514 107.772 -179.978 0.14597 13 H1 h1 E 12 9 8 1.086 109.304 -58.984 -0.00278 14 H2 h1 E 12 9 8 1.087 109.285 59.036 -0.00296 15 O2 oh M 12 9 8 1.403 107.188 -179.993 -0.46812 16 H8 ho E 15 12 9 0.946 109.722 -179.983 0.29792 LOOP IMPROPER DONE STOP dimethoxymethane 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 C2 c3 M 3 2 1 1.540 111.208 180.000 0.02910 5 H3 h1 E 4 3 2 1.080 66.191 -173.609 0.05482 6 H4 h1 E 4 3 2 1.088 174.266 155.556 0.01647 7 H5 h1 E 4 3 2 1.088 71.352 64.926 0.01638 8 O1 os M 4 3 2 1.393 73.271 -55.536 -0.25995 9 C1 c3 M 8 4 3 1.376 113.977 122.340 0.28274 10 H1 h2 E 9 8 4 1.093 110.549 -59.832 0.00188 11 H2 h2 E 9 8 4 1.094 110.556 59.786 0.00170 12 O2 os M 9 8 4 1.375 106.609 180.000 -0.25971 13 C3 c3 M 12 9 8 1.393 113.996 -179.981 0.02852 14 H6 h1 E 13 12 9 1.080 107.245 179.962 0.05512 15 H7 h1 E 13 12 9 1.088 111.571 -60.911 0.01645 16 H8 h1 E 13 12 9 1.088 111.613 60.791 0.01648 LOOP IMPROPER DONE STOP methyl propyl ether 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 C3 c3 M 3 2 1 1.540 111.208 180.000 -0.16403 5 H5 hc E 4 3 2 1.085 90.581 90.264 0.04528 6 H6 hc E 4 3 2 1.087 143.200 -30.979 0.03044 7 H7 hc E 4 3 2 1.087 96.181 -161.934 0.03045 8 C2 c3 M 4 3 2 1.528 32.064 -40.701 0.10020 9 H3 hc E 8 4 3 1.086 110.223 -4.907 -0.01203 10 H4 hc E 8 4 3 1.086 110.218 112.734 -0.01205 11 C1 c3 M 8 4 3 1.519 112.465 -126.084 0.14777 12 H1 h1 E 11 8 4 1.091 110.317 -59.090 0.00060 13 H2 h1 E 11 8 4 1.091 110.330 59.066 0.00064 14 O1 os M 11 8 4 1.396 108.822 -179.988 -0.28363 15 C4 c3 M 14 11 8 1.391 114.296 179.986 0.02997 16 H8 h1 E 15 14 11 1.081 107.643 179.995 0.04868 17 H9 h1 E 15 14 11 1.089 111.519 -60.640 0.01897 18 H10 h1 E 15 14 11 1.089 111.499 60.670 0.01875 LOOP IMPROPER DONE STOP methyl isopropyl ether 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 C2 c3 M 3 2 1 1.540 111.208 180.000 -0.37313 5 H2 hc E 4 3 2 1.083 85.553 92.706 0.08577 6 H3 hc E 4 3 2 1.086 148.615 -148.081 0.09236 7 H4 hc E 4 3 2 1.084 40.225 -142.017 0.09376 8 C1 c3 M 4 3 2 1.521 88.681 -17.768 0.39280 9 H1 h1 E 8 4 3 1.090 108.873 143.992 -0.01178 10 C3 c3 3 8 4 3 1.526 111.871 -95.474 -0.34399 11 H5 hc E 10 8 4 1.084 111.912 -178.920 0.08239 12 H6 hc E 10 8 4 1.086 110.512 -58.998 0.07445 13 H7 hc E 10 8 4 1.086 110.074 60.727 0.09268 14 O1 os M 8 4 3 1.406 106.506 26.728 -0.28306 15 C4 c3 M 14 8 4 1.392 116.338 160.084 -0.00686 16 H8 h1 E 15 14 8 1.082 107.263 -174.406 0.05703 17 H9 h1 E 15 14 8 1.088 111.439 -55.609 0.02032 18 H10 h1 E 15 14 8 1.087 112.475 66.496 0.02729 LOOP IMPROPER DONE STOP methyl tert-butyl ether 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 C2 c3 M 3 2 1 1.540 111.208 180.000 -0.40663 5 H1 hc E 4 3 2 1.084 89.630 -180.000 0.09111 6 H2 hc E 4 3 2 1.085 89.630 71.899 0.09122 7 H3 hc E 4 3 2 1.085 147.566 -54.016 0.10045 8 C1 c3 M 4 3 2 1.528 36.455 -54.052 0.53200 9 C3 c3 3 8 4 3 1.532 109.912 118.903 -0.31422 10 H4 hc E 9 8 4 1.085 112.139 176.749 0.07246 11 H5 hc E 9 8 4 1.085 110.239 -62.460 0.07721 12 H6 hc E 9 8 4 1.085 110.278 57.145 0.06621 13 C4 c3 3 8 4 3 1.532 109.917 -118.911 -0.31374 14 H7 hc E 13 8 4 1.085 112.121 -176.760 0.07225 15 H8 hc E 13 8 4 1.084 110.207 62.464 0.07711 16 H9 hc E 13 8 4 1.085 110.242 -57.161 0.06609 17 O1 os M 8 4 3 1.416 103.675 0.000 -0.31053 18 C5 c3 M 17 8 4 1.394 119.654 -179.983 -0.01083 19 H10 h1 E 18 17 8 1.082 106.511 -179.976 0.05803 20 H11 h1 E 18 17 8 1.087 112.452 -61.626 0.02587 21 H12 h1 E 18 17 8 1.086 112.505 61.541 0.02593 LOOP IMPROPER DONE STOP diethyl ether 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 C2 c3 M 3 2 1 1.540 111.208 180.000 -0.18996 5 H3 hc E 4 3 2 1.086 148.914 142.026 0.04199 6 H4 hc E 4 3 2 1.084 40.417 145.790 0.05137 7 H5 hc E 4 3 2 1.084 86.192 21.418 0.05128 8 C1 c3 M 4 3 2 1.517 88.187 -89.131 0.26313 9 H1 h1 E 8 4 3 1.089 110.415 146.204 -0.02850 10 H2 h1 E 8 4 3 1.090 110.395 -95.397 -0.02851 11 O1 os M 8 4 3 1.396 108.572 25.409 -0.32091 12 C3 c3 M 11 8 4 1.396 114.685 179.988 0.26054 13 H6 h1 E 12 11 8 1.090 110.114 59.028 -0.02770 14 H7 h1 E 12 11 8 1.090 110.150 -58.961 -0.02742 15 C4 c3 M 12 11 8 1.516 108.611 179.984 -0.19234 16 H8 hc E 15 12 11 1.086 110.595 -179.999 0.04283 17 H9 hc E 15 12 11 1.084 110.398 59.877 0.05210 18 H10 hc E 15 12 11 1.083 110.419 -59.806 0.05210 LOOP IMPROPER DONE STOP ethyl propyl ether 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 C3 c3 M 3 2 1 1.540 111.208 180.000 -0.21639 5 H5 hc E 4 3 2 1.084 90.581 90.264 0.05235 6 H6 hc E 4 3 2 1.086 143.147 -31.054 0.04328 7 H7 hc E 4 3 2 1.087 96.180 -161.884 0.04331 8 C2 c3 M 4 3 2 1.528 32.085 -40.754 0.15864 9 H3 hc E 8 4 3 1.086 110.179 -4.897 -0.02240 10 H4 hc E 8 4 3 1.086 110.215 112.585 -0.02246 11 C1 c3 M 8 4 3 1.519 112.534 -126.112 0.15985 12 H1 h1 E 11 8 4 1.091 110.237 -59.091 -0.01455 13 H2 h1 E 11 8 4 1.090 110.296 59.042 -0.01454 14 O1 os M 11 8 4 1.395 108.817 -179.989 -0.35587 15 C4 c3 M 14 11 8 1.396 114.732 179.979 0.32299 16 H8 h1 E 15 14 11 1.090 110.110 58.985 -0.03767 17 H9 h1 E 15 14 11 1.090 110.116 -58.980 -0.03731 18 C5 c3 M 15 14 11 1.516 108.608 179.998 -0.22419 19 H10 hc E 18 15 14 1.086 110.532 -179.965 0.04506 20 H11 hc E 18 15 14 1.084 110.375 59.804 0.05991 21 H12 hc E 18 15 14 1.084 110.357 -59.837 0.05996 LOOP IMPROPER DONE STOP dipropyl ether 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 C3 c3 M 3 2 1 1.540 111.208 180.000 -0.23599 5 H5 hc E 4 3 2 1.084 90.581 90.264 0.06032 6 H6 hc E 4 3 2 1.086 143.169 -30.979 0.04690 7 H7 hc E 4 3 2 1.087 96.181 -161.934 0.04695 8 C2 c3 M 4 3 2 1.528 32.085 -40.754 0.13070 9 H3 hc E 8 4 3 1.086 110.179 -4.897 -0.01567 10 H4 hc E 8 4 3 1.086 110.220 112.605 -0.01564 11 C1 c3 M 8 4 3 1.519 112.534 -126.112 0.25235 12 H1 h1 E 11 8 4 1.091 110.237 -59.091 -0.03177 13 H2 h1 E 11 8 4 1.090 110.296 59.042 -0.03179 14 O1 os M 11 8 4 1.395 108.817 -179.989 -0.41321 15 C4 c3 M 14 11 8 1.395 114.774 179.998 0.25344 16 H8 h1 E 15 14 11 1.090 110.172 58.948 -0.03180 17 H9 h1 E 15 14 11 1.091 110.120 -59.018 -0.03145 18 C5 c3 M 15 14 11 1.520 108.820 179.998 0.12806 19 H10 hc E 18 15 14 1.086 108.488 57.782 -0.01513 20 H11 hc E 18 15 14 1.085 108.431 -57.829 -0.01502 21 C6 c3 M 18 15 14 1.528 112.496 179.977 -0.23461 22 H12 hc E 21 18 15 1.085 110.947 179.951 0.06008 23 H13 hc E 21 18 15 1.087 111.413 60.135 0.04671 24 H14 hc E 21 18 15 1.087 111.418 -60.140 0.04657 LOOP IMPROPER DONE STOP diisopropyl ether 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 C2 c3 M 3 2 1 1.540 111.208 180.000 -0.33774 5 H2 hc E 4 3 2 1.084 86.880 93.071 0.07617 6 H3 hc E 4 3 2 1.086 147.910 -145.952 0.07266 7 H4 hc E 4 3 2 1.085 39.435 -143.080 0.08833 8 C1 c3 M 4 3 2 1.522 88.155 -17.446 0.47785 9 H1 h1 E 8 4 3 1.088 108.694 144.664 -0.04896 10 C3 c3 3 8 4 3 1.526 112.034 -94.887 -0.38067 11 H5 hc E 10 8 4 1.085 111.278 178.755 0.08481 12 H6 hc E 10 8 4 1.086 110.936 -61.139 0.08021 13 H7 hc E 10 8 4 1.085 110.054 58.949 0.09358 14 O1 os M 8 4 3 1.407 107.137 26.313 -0.41275 15 C4 c3 M 14 8 4 1.407 117.488 150.075 0.47901 16 H8 h1 E 15 14 8 1.088 109.575 32.319 -0.05012 17 C6 c3 3 15 14 8 1.526 110.403 -87.650 -0.37854 18 H12 hc E 17 15 14 1.085 111.310 59.376 0.08389 19 H13 hc E 17 15 14 1.086 110.991 179.536 0.07969 20 H14 hc E 17 15 14 1.086 110.007 -60.318 0.09289 21 C5 c3 M 15 14 8 1.521 107.159 150.038 -0.33431 22 H9 hc E 21 15 14 1.084 110.403 -59.566 0.07521 23 H10 hc E 21 15 14 1.086 110.986 179.854 0.07157 24 H11 hc E 21 15 14 1.085 110.114 59.742 0.08721 LOOP IMPROPER DONE STOP di-n-butyl ether 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 C4 c3 M 3 2 1 1.540 111.208 180.000 -0.15497 5 H7 hc E 4 3 2 1.086 148.594 141.024 0.03486 6 H8 hc E 4 3 2 1.085 40.841 144.810 0.02945 7 H9 hc E 4 3 2 1.086 86.358 22.165 0.02935 8 C3 c3 M 4 3 2 1.529 88.163 -89.100 0.15865 9 H5 hc E 8 4 3 1.088 109.276 147.485 -0.03795 10 H6 hc E 8 4 3 1.088 109.226 -96.624 -0.03792 11 C2 c3 M 8 4 3 1.529 112.720 25.369 -0.01314 12 H3 hc E 11 8 4 1.086 110.099 -58.600 0.00427 13 H4 hc E 11 8 4 1.087 110.020 58.732 0.00422 14 C1 c3 M 11 8 4 1.519 112.852 -179.985 0.17650 15 H1 h1 E 14 11 8 1.091 110.348 -59.052 -0.01585 16 H2 h1 E 14 11 8 1.090 110.352 59.120 -0.01599 17 O1 os M 14 11 8 1.396 108.788 -179.948 -0.32343 18 C5 c3 M 17 14 11 1.396 114.771 -179.987 0.17703 19 H10 h1 E 18 17 14 1.091 110.102 58.930 -0.01568 20 H11 h1 E 18 17 14 1.091 110.095 -58.950 -0.01540 21 C6 c3 M 18 17 14 1.518 108.787 179.981 -0.01507 22 H12 hc E 21 18 17 1.087 108.499 57.740 0.00448 23 H13 hc E 21 18 17 1.087 108.530 -57.732 0.00455 24 C7 c3 M 21 18 17 1.530 112.867 -179.995 0.16032 25 H14 hc E 24 21 18 1.087 109.532 58.117 -0.03836 26 H15 hc E 24 21 18 1.088 109.511 -58.138 -0.03850 27 C8 c3 M 24 21 18 1.529 112.752 -179.991 -0.15523 28 H16 hc E 27 24 21 1.085 111.207 -179.983 0.03475 29 H17 hc E 27 24 21 1.086 111.063 59.936 0.02956 30 H18 hc E 27 24 21 1.086 111.072 -59.945 0.02950 LOOP IMPROPER DONE STOP tetrahydrofuran 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 O1 os M 3 2 1 1.540 111.208 180.000 -0.30466 5 C1 c3 M 4 3 2 1.409 149.873 -145.074 0.14725 6 H1 h1 E 5 4 3 1.087 109.261 -180.000 0.00169 7 H2 h1 E 5 4 3 1.083 108.847 -62.113 -0.00256 8 C2 c3 M 5 4 3 1.527 106.082 60.123 -0.00430 9 H3 hc E 8 5 4 1.086 110.459 -86.505 0.01785 10 H4 hc E 8 5 4 1.084 112.817 152.417 -0.00749 11 C3 c3 M 8 5 4 1.530 101.424 30.416 -0.00343 12 H5 hc E 11 8 5 1.086 110.258 81.020 0.01780 13 H6 hc E 11 8 5 1.084 113.756 -157.383 -0.00765 14 C4 c3 M 11 8 5 1.528 101.410 -35.969 0.14543 15 H7 h1 E 14 11 8 1.087 111.055 -88.286 0.00218 16 H8 h1 E 14 11 8 1.083 113.246 149.815 -0.00212 LOOP C4 O1 IMPROPER DONE STOP 2-methyltetrahydrofuran 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 C5 c3 M 3 2 1 1.540 111.208 180.000 -0.41389 5 H8 hc E 4 3 2 1.085 41.074 -136.250 0.10472 6 H9 hc E 4 3 2 1.087 149.796 -134.629 0.08804 7 H10 hc E 4 3 2 1.084 86.562 -13.034 0.10760 8 C1 c3 M 4 3 2 1.516 87.014 97.627 0.33826 9 H1 h1 E 8 4 3 1.091 109.138 -144.971 -0.01705 10 O1 os M 8 4 3 1.412 109.180 -26.324 -0.33217 11 C4 c3 M 10 8 4 1.410 111.529 145.106 0.13939 12 H6 h1 E 11 10 8 1.084 109.429 124.737 0.00372 13 H7 h1 E 11 10 8 1.086 108.627 -117.508 0.01095 14 C3 c3 M 11 10 8 1.533 106.434 2.582 -0.07912 15 H4 hc E 14 11 10 1.086 110.576 92.894 0.02507 16 H5 hc E 14 11 10 1.084 112.608 -146.485 0.02012 17 C2 c3 M 14 11 10 1.528 101.876 -24.332 -0.01046 18 H2 hc E 17 14 11 1.087 110.524 -81.580 0.02000 19 H3 hc E 17 14 11 1.085 113.656 156.630 -0.00515 LOOP C2 C1 IMPROPER DONE STOP anisole 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 C1 c3 M 3 2 1 1.540 111.208 180.000 0.04879 5 H1 h1 E 4 3 2 1.080 70.866 -60.722 0.04763 6 H2 h1 E 4 3 2 1.085 180.000 90.000 0.02117 7 H3 h1 E 4 3 2 1.085 70.730 -180.000 0.02110 8 O1 os M 4 3 2 1.398 68.515 56.286 -0.25131 9 C2 ca M 8 4 3 1.350 119.766 118.746 0.32254 10 C3 ca M 9 8 4 1.393 115.704 179.996 -0.24702 11 H4 ha E 10 9 8 1.074 118.515 0.038 0.11026 12 C4 ca M 10 9 8 1.378 120.080 179.990 -0.00847 13 H5 ha E 12 10 9 1.075 119.388 179.977 0.07851 14 C5 ca M 12 10 9 1.391 120.640 0.067 -0.16830 15 H6 ha E 14 12 10 1.075 120.500 179.968 0.09741 16 C6 ca M 14 12 10 1.380 118.959 -0.047 -0.05609 17 H7 ha E 16 14 12 1.076 119.977 -179.998 0.08844 18 C7 ca M 16 14 12 1.390 121.104 0.015 -0.20592 19 H8 ha E 18 16 14 1.073 119.383 -179.993 0.10125 LOOP C7 C2 IMPROPER C7 C3 C2 O1 C4 C2 C3 H4 C5 C3 C4 H5 C4 C6 C5 H6 C5 C7 C6 H7 C6 C2 C7 H8 DONE STOP ethyl phenyl ether 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 C8 c3 M 3 2 1 1.540 111.208 180.000 -0.24524 5 H8 hc E 4 3 2 1.086 24.252 -0.000 0.05184 6 H9 hc E 4 3 2 1.084 95.081 -125.501 0.06690 7 H10 hc E 4 3 2 1.084 95.081 125.501 0.06690 8 C7 c3 M 4 3 2 1.515 134.519 0.000 0.32203 9 H6 h1 E 8 4 3 1.086 110.664 59.870 -0.02690 10 H7 h1 E 8 4 3 1.086 110.664 -59.870 -0.02690 11 O1 os M 8 4 3 1.405 107.552 -180.000 -0.31047 12 C1 ca M 11 8 4 1.349 120.321 180.000 0.30804 13 C2 ca M 12 11 8 1.394 115.753 -180.000 -0.22515 14 H1 ha E 13 12 11 1.075 118.441 0.000 0.11069 15 C3 ca M 13 12 11 1.378 120.133 180.000 -0.02747 16 H2 ha E 15 13 12 1.076 119.352 -180.000 0.08161 17 C4 ca M 15 13 12 1.390 120.640 0.000 -0.16188 18 H3 ha E 17 15 13 1.076 120.494 -180.000 0.09660 19 C5 ca M 17 15 13 1.380 118.997 0.000 -0.05790 20 H4 ha E 19 17 15 1.075 120.027 -180.000 0.09000 21 C6 ca M 19 17 15 1.391 121.061 0.000 -0.19996 22 H5 ha E 21 19 17 1.073 119.313 -180.000 0.08726 LOOP C6 C1 IMPROPER C2 C6 C1 O1 C1 C3 C2 H1 C2 C4 C3 H2 C3 C5 C4 H3 C4 C6 C5 H4 C1 C5 C6 H5 DONE STOP 1,1-diethoxyethane 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 C4 c3 M 3 2 1 1.540 111.208 180.000 -0.24534 5 H7 hc E 4 3 2 1.085 12.105 23.298 0.05367 6 H8 hc E 4 3 2 1.084 110.240 -60.940 0.06889 7 H9 hc E 4 3 2 1.084 118.015 64.158 0.06473 8 C3 c3 M 4 3 2 1.517 99.067 -176.555 0.26877 9 H5 h1 E 8 4 3 1.090 110.397 -64.530 -0.02202 10 H6 h1 E 8 4 3 1.083 110.794 54.861 -0.01580 11 O1 os M 8 4 3 1.404 108.078 175.578 -0.31565 12 C1 c3 M 11 8 4 1.376 116.129 175.258 0.39240 13 H1 h2 E 12 11 8 1.092 109.656 -54.271 -0.01374 14 C2 c3 3 12 11 8 1.516 107.460 -174.661 -0.38360 15 H2 hc E 14 12 11 1.084 110.909 -179.651 0.09972 16 H3 hc E 14 12 11 1.084 110.190 59.926 0.09488 17 H4 hc E 14 12 11 1.083 109.076 -59.705 0.10988 18 O2 os M 12 11 8 1.397 108.936 64.392 -0.31609 19 C5 c3 M 18 12 11 1.399 116.653 -151.916 0.26040 20 H10 h1 E 19 18 12 1.089 110.047 57.365 -0.03572 21 H11 h1 E 19 18 12 1.087 110.774 -61.183 -0.02147 22 C6 c3 M 19 18 12 1.517 108.232 178.076 -0.20132 23 H12 hc E 22 19 18 1.085 110.511 -179.719 0.04558 24 H13 hc E 22 19 18 1.083 110.395 60.126 0.05533 25 H14 hc E 22 19 18 1.084 110.379 -59.569 0.05650 LOOP IMPROPER DONE STOP 1,2-dimethoxyethane 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 C3 c3 M 3 2 1 1.540 111.208 180.000 0.04765 5 H5 h1 E 4 3 2 1.082 114.179 112.589 0.04264 6 H6 h1 E 4 3 2 1.088 6.098 142.734 0.01760 7 H7 h1 E 4 3 2 1.089 108.478 -125.738 0.01774 8 O1 os M 4 3 2 1.392 106.223 -5.839 -0.28032 9 C2 c3 M 8 4 3 1.395 114.234 -57.288 0.13043 10 H3 h1 E 9 8 4 1.088 111.004 -59.910 0.01207 11 H4 h1 E 9 8 4 1.088 111.008 59.930 0.01202 12 C1 c3 M 9 8 4 1.514 107.693 -179.993 0.13127 13 H1 h1 E 12 9 8 1.088 109.687 -59.088 0.01192 14 H2 h1 E 12 9 8 1.088 109.679 59.087 0.01181 15 O2 os M 12 9 8 1.395 107.693 -180.000 -0.28034 16 C4 c3 M 15 12 9 1.392 114.234 179.993 0.04707 17 H8 h1 E 16 15 12 1.082 107.611 179.966 0.04277 18 H9 h1 E 16 15 12 1.088 111.455 -60.622 0.01776 19 H10 h1 E 16 15 12 1.088 111.450 60.694 0.01790 LOOP IMPROPER DONE STOP 1,2-diethoxyethane 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 C4 c3 M 3 2 1 1.540 111.208 180.000 -0.21795 5 H7 hc E 4 3 2 1.086 75.054 172.109 0.04509 6 H8 hc E 4 3 2 1.084 71.779 56.325 0.05867 7 H9 hc E 4 3 2 1.084 175.799 -36.293 0.05866 8 C3 c3 M 4 3 2 1.516 65.992 -66.877 0.31432 9 H5 h1 E 8 4 3 1.089 110.537 -121.470 -0.03506 10 H6 h1 E 8 4 3 1.089 110.509 -2.816 -0.03505 11 O1 os M 8 4 3 1.398 108.572 117.884 -0.35625 12 C2 c3 M 11 8 4 1.394 114.730 179.992 0.19318 13 H3 h1 E 12 11 8 1.088 111.043 -59.913 -0.01288 14 H4 h1 E 12 11 8 1.089 111.014 59.886 -0.01300 15 C1 c3 M 12 11 8 1.514 107.757 179.962 0.19410 16 H1 h1 E 15 12 11 1.088 109.645 -59.058 -0.01297 17 H2 h1 E 15 12 11 1.088 109.644 59.063 -0.01322 18 O2 os M 15 12 11 1.394 107.757 -180.000 -0.35636 19 C5 c3 M 18 15 12 1.397 114.749 -179.985 0.31497 20 H10 h1 E 19 18 15 1.089 110.005 58.984 -0.03522 21 H11 h1 E 19 18 15 1.090 109.974 -58.958 -0.03516 22 C6 c3 M 19 18 15 1.516 108.641 179.990 -0.21883 23 H12 hc E 22 19 18 1.085 110.553 179.976 0.04522 24 H13 hc E 22 19 18 1.084 110.333 59.854 0.05886 25 H14 hc E 22 19 18 1.084 110.382 -59.824 0.05886 LOOP IMPROPER DONE STOP 1,3-dioxolane 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 O1 os M 3 2 1 1.540 111.208 180.000 -0.29296 5 C1 c3 M 4 3 2 1.395 149.424 147.430 0.28071 6 H1 h2 E 5 4 3 1.084 108.517 180.000 0.00493 7 H2 h2 E 5 4 3 1.084 111.153 59.009 0.00492 8 O2 os M 5 4 3 1.395 107.593 -59.626 -0.29255 9 C2 c3 M 8 5 4 1.404 108.208 -11.759 0.10947 10 H3 h1 E 9 8 5 1.086 110.639 -90.358 0.02146 11 H4 h1 E 9 8 5 1.081 108.807 149.482 0.01585 12 C3 c3 M 9 8 5 1.519 101.995 28.299 0.11191 13 H5 h1 E 12 9 8 1.081 114.324 -151.473 0.01536 14 H6 h1 E 12 9 8 1.086 111.396 83.941 0.02090 LOOP C3 O1 IMPROPER DONE STOP 1,4-dioxane 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 O1 os M 3 2 1 1.540 111.208 180.000 -0.25278 5 C1 c3 M 4 3 2 1.402 150.039 144.472 0.05564 6 H1 h1 E 5 4 3 1.089 110.015 180.000 0.03470 7 H2 h1 E 5 4 3 1.082 107.124 62.055 0.03588 8 C2 c3 M 5 4 3 1.519 110.111 -58.945 0.05707 9 H3 h1 E 8 5 4 1.088 109.707 65.447 0.03432 10 H4 h1 E 8 5 4 1.082 111.097 -174.326 0.03562 11 O2 os M 8 5 4 1.402 110.125 -55.787 -0.25318 12 C3 c3 M 11 8 5 1.402 112.184 56.968 0.05531 13 H5 h1 E 12 11 8 1.089 109.995 64.082 0.03498 14 H6 h1 E 12 11 8 1.082 107.181 -178.003 0.03609 15 C4 c3 M 12 11 8 1.519 110.156 -56.949 0.05543 16 H7 h1 E 15 12 11 1.089 109.668 -65.506 0.03496 17 H8 h1 E 15 12 11 1.082 111.132 174.307 0.03596 LOOP C4 O1 IMPROPER DONE STOP 2,2,2-trifluoroethyl vinyl ether 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 C2 c2 M 3 2 1 1.540 111.208 180.000 -0.44279 5 H2 ha E 4 3 2 1.073 154.080 180.000 0.15021 6 H3 ha E 4 3 2 1.074 35.525 -180.000 0.16337 7 C1 c2 M 4 3 2 1.313 85.983 0.000 0.14189 8 H1 h4 E 7 4 3 1.077 122.448 -180.000 0.06511 9 O1 os M 7 4 3 1.356 122.189 0.000 -0.16248 10 C3 c3 M 9 7 4 1.388 116.603 -180.000 -0.05327 11 H4 h1 E 10 9 7 1.085 111.887 -61.443 0.07333 12 H5 h1 E 10 9 7 1.085 111.887 61.443 0.07331 13 C4 c3 M 10 9 7 1.508 107.839 180.000 0.35692 14 F2 f E 13 10 9 1.318 112.002 -60.751 -0.11660 15 F3 f E 13 10 9 1.318 112.002 60.751 -0.11660 16 F1 f M 13 10 9 1.326 109.106 -180.000 -0.13240 LOOP IMPROPER C1 H2 C2 H3 C2 H1 C1 O1 DONE STOP acetaldehyde 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 C2 c3 M 3 2 1 1.540 111.208 180.000 -0.25277 5 H2 hc E 4 3 2 1.084 111.949 -180.000 0.06073 6 H3 hc E 4 3 2 1.085 109.323 -58.825 0.08090 7 H4 hc E 4 3 2 1.085 109.323 58.825 0.08091 8 C1 c M 4 3 2 1.510 0.000 -90.000 0.38018 9 H1 h4 E 8 4 3 1.094 116.659 45.000 -0.01946 10 O1 o M 8 4 3 1.188 123.182 45.000 -0.33049 LOOP IMPROPER C2 H1 C1 O1 DONE STOP propanal 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 C3 c3 M 3 2 1 1.540 111.208 180.000 -0.07987 5 H4 hc E 4 3 2 1.084 177.243 -122.471 0.03083 6 H5 hc E 4 3 2 1.086 73.801 -0.439 0.01727 7 H6 hc E 4 3 2 1.085 73.787 114.130 0.01730 8 C2 c3 M 4 3 2 1.527 66.408 -123.099 -0.01511 9 H2 hc E 8 4 3 1.086 111.026 -121.033 0.02448 10 H3 hc E 8 4 3 1.086 111.049 121.050 0.02438 11 C1 c M 8 4 3 1.514 113.592 -0.000 0.31995 12 H1 h4 E 11 8 4 1.097 116.296 -0.007 -0.01001 13 O1 o M 11 8 4 1.188 123.532 -179.971 -0.32921 LOOP IMPROPER C2 H1 C1 O1 DONE STOP butanal 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 C4 c3 M 3 2 1 1.540 111.208 180.000 -0.21952 5 H6 hc E 4 3 2 1.085 112.256 -56.864 0.04597 6 H7 hc E 4 3 2 1.086 110.603 -177.292 0.04926 7 H8 hc E 4 3 2 1.086 110.596 63.536 0.04930 8 C3 c3 M 4 3 2 1.527 1.165 -56.822 0.23851 9 H4 hc E 8 4 3 1.088 109.387 122.003 -0.04088 10 H5 hc E 8 4 3 1.088 109.385 -121.930 -0.04084 11 C2 c3 M 8 4 3 1.528 112.611 0.056 -0.20690 12 H2 hc E 11 8 4 1.087 110.928 -58.862 0.05956 13 H3 hc E 11 8 4 1.087 110.933 58.859 0.05953 14 C1 c M 11 8 4 1.514 113.777 -179.999 0.36539 15 H1 h4 E 14 11 8 1.096 116.315 -0.002 -0.02906 16 O1 o M 14 11 8 1.188 123.572 179.994 -0.33033 LOOP IMPROPER C2 H1 C1 O1 DONE STOP pentanal 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 C5 c3 M 3 2 1 1.540 111.208 180.000 -0.21451 5 H8 hc E 4 3 2 1.085 177.407 123.366 0.05309 6 H9 hc E 4 3 2 1.086 73.635 0.440 0.04439 7 H10 hc E 4 3 2 1.086 73.635 -114.130 0.04437 8 C4 c3 M 4 3 2 1.528 66.266 123.156 0.12078 9 H6 hc E 8 4 3 1.087 109.470 121.969 -0.01906 10 H7 hc E 8 4 3 1.088 109.459 -121.939 -0.01917 11 C3 c3 M 8 4 3 1.529 112.872 -0.020 0.10804 12 H4 hc E 11 8 4 1.088 109.291 -57.919 -0.01842 13 H5 hc E 11 8 4 1.088 109.259 57.969 -0.01845 14 C2 c3 M 11 8 4 1.528 112.906 180.000 -0.22647 15 H2 hc E 14 11 8 1.087 110.988 -58.870 0.06037 16 H3 hc E 14 11 8 1.087 110.975 58.910 0.06042 17 C1 c M 14 11 8 1.514 113.769 -179.980 0.39808 18 H1 h4 E 17 14 11 1.097 116.302 -0.017 -0.03478 19 O1 o M 17 14 11 1.188 123.572 -179.972 -0.33867 LOOP IMPROPER C2 H1 C1 O1 DONE STOP hexanal 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 C6 c3 M 3 2 1 1.540 111.208 180.000 -0.18070 5 H10 hc E 4 3 2 1.086 112.305 -56.864 0.04142 6 H11 hc E 4 3 2 1.087 110.584 -177.239 0.03701 7 H12 hc E 4 3 2 1.086 110.596 63.536 0.03705 8 C5 c3 M 4 3 2 1.528 1.165 -56.822 0.14108 9 H8 hc E 8 4 3 1.088 109.386 122.003 -0.02752 10 H9 hc E 8 4 3 1.088 109.385 -121.930 -0.02760 11 C4 c3 M 8 4 3 1.530 112.899 0.034 -0.02289 12 H6 hc E 11 8 4 1.088 109.296 -57.953 0.00293 13 H7 hc E 11 8 4 1.088 109.293 57.957 0.00290 14 C3 c3 M 11 8 4 1.528 113.169 -179.997 0.09537 15 H4 hc E 14 11 8 1.089 109.340 -58.009 -0.02348 16 H5 hc E 14 11 8 1.089 109.344 57.955 -0.02348 17 C2 c3 M 14 11 8 1.528 112.874 179.988 -0.14802 18 H2 hc E 17 14 11 1.087 110.988 -58.893 0.04488 19 H3 hc E 17 14 11 1.087 110.975 58.888 0.04483 20 C1 c M 17 14 11 1.514 113.769 179.998 0.36962 21 H1 h4 E 20 17 14 1.096 116.315 0.032 -0.02723 22 O1 o M 20 17 14 1.188 123.572 -179.972 -0.33616 LOOP IMPROPER C2 H1 C1 O1 DONE STOP heptanal 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 C7 c3 M 3 2 1 1.540 111.208 180.000 -0.21468 5 H12 hc E 4 3 2 1.086 177.482 123.024 0.04607 6 H13 hc E 4 3 2 1.086 73.635 0.440 0.04407 7 H14 hc E 4 3 2 1.086 73.635 -114.130 0.04406 8 C6 c3 M 4 3 2 1.528 66.231 123.156 0.18466 9 H10 hc E 8 4 3 1.088 109.351 122.034 -0.03579 10 H11 hc E 8 4 3 1.088 109.321 -122.001 -0.03592 11 C5 c3 M 8 4 3 1.529 112.989 -0.030 -0.00740 12 H8 hc E 11 8 4 1.088 109.256 -57.833 -0.00515 13 H9 hc E 11 8 4 1.089 109.192 57.927 -0.00531 14 C4 c3 M 11 8 4 1.529 113.263 179.989 -0.05163 15 H6 hc E 14 11 8 1.088 109.397 -57.928 0.00222 16 H7 hc E 14 11 8 1.089 109.343 58.049 0.00235 17 C3 c3 M 14 11 8 1.529 113.180 -179.989 0.19407 18 H4 hc E 17 14 11 1.089 109.341 -57.909 -0.03977 19 H5 hc E 17 14 11 1.089 109.301 58.031 -0.03971 20 C2 c3 M 17 14 11 1.528 112.872 -179.989 -0.20773 21 H2 hc E 20 17 14 1.087 111.006 -58.882 0.05691 22 H3 hc E 20 17 14 1.087 110.993 58.921 0.05681 23 C1 c M 20 17 14 1.514 113.734 -179.980 0.37801 24 H1 h4 E 23 20 17 1.097 116.362 0.032 -0.03154 25 O1 o M 23 20 17 1.188 123.572 -179.972 -0.33458 LOOP IMPROPER C2 H1 C1 O1 DONE STOP octanal 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 C8 c3 M 3 2 1 1.540 111.208 180.000 -0.21160 5 H14 hc E 4 3 2 1.086 112.305 -56.864 0.04844 6 H15 hc E 4 3 2 1.087 110.584 -177.239 0.04240 7 H16 hc E 4 3 2 1.087 110.579 63.561 0.04246 8 C7 c3 M 4 3 2 1.528 1.113 -57.381 0.15075 9 H12 hc E 8 4 3 1.088 109.400 121.457 -0.03006 10 H13 hc E 8 4 3 1.088 109.424 -122.557 -0.03012 11 C6 c3 M 8 4 3 1.530 112.998 -0.543 0.05575 12 H10 hc E 11 8 4 1.089 109.260 -57.895 -0.01684 13 H11 hc E 11 8 4 1.089 109.222 57.901 -0.01695 14 C5 c3 M 11 8 4 1.530 113.300 179.980 -0.05247 15 H8 hc E 14 11 8 1.089 109.304 -57.900 -0.00318 16 H9 hc E 14 11 8 1.089 109.291 57.958 -0.00319 17 C4 c3 M 14 11 8 1.530 113.219 -179.978 0.05012 18 H6 hc E 17 14 11 1.088 109.314 -57.956 -0.01502 19 H7 hc E 17 14 11 1.088 109.312 57.975 -0.01493 20 C3 c3 M 17 14 11 1.529 113.136 -179.990 0.14247 21 H4 hc E 20 17 14 1.089 109.339 -58.009 -0.02863 22 H5 hc E 20 17 14 1.089 109.343 57.955 -0.02860 23 C2 c3 M 20 17 14 1.528 112.840 179.988 -0.21596 24 H2 hc E 23 20 17 1.087 111.006 -58.904 0.05831 25 H3 hc E 23 20 17 1.087 110.993 58.899 0.05822 26 C1 c M 23 20 17 1.514 113.734 179.998 0.38915 27 H1 h4 E 26 23 20 1.096 116.322 -0.049 -0.03330 28 O1 o M 26 23 20 1.188 123.580 179.948 -0.33723 LOOP IMPROPER C2 H1 C1 O1 DONE STOP nonanal 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 C9 c3 M 3 2 1 1.540 111.208 180.000 -0.20027 5 H16 hc E 4 3 2 1.085 177.480 123.024 0.04445 6 H17 hc E 4 3 2 1.087 73.650 0.439 0.04036 7 H18 hc E 4 3 2 1.086 73.635 -114.130 0.04036 8 C8 c3 M 4 3 2 1.528 66.223 123.122 0.15833 9 H14 hc E 8 4 3 1.089 109.359 121.959 -0.03245 10 H15 hc E 8 4 3 1.088 109.407 -122.015 -0.03254 11 C7 c3 M 8 4 3 1.530 113.019 0.003 0.01063 12 H12 hc E 11 8 4 1.088 109.218 -57.880 -0.00932 13 H13 hc E 11 8 4 1.089 109.207 57.868 -0.00944 14 C6 c3 M 11 8 4 1.530 113.318 179.955 0.01753 15 H10 hc E 14 11 8 1.088 109.307 -57.941 -0.01619 16 H11 hc E 14 11 8 1.089 109.296 57.962 -0.01610 17 C5 c3 M 14 11 8 1.530 113.266 179.988 0.04951 18 H8 hc E 17 14 11 1.089 109.304 -57.900 -0.02028 19 H9 hc E 17 14 11 1.089 109.291 57.958 -0.02029 20 C4 c3 M 17 14 11 1.530 113.219 -179.978 0.00253 21 H6 hc E 20 17 14 1.088 109.314 -57.956 -0.00551 22 H7 hc E 20 17 14 1.088 109.375 57.983 -0.00557 23 C3 c3 M 20 17 14 1.529 113.136 -179.990 0.12889 24 H4 hc E 23 20 17 1.089 109.339 -58.009 -0.02783 25 H5 hc E 23 20 17 1.089 109.343 57.955 -0.02782 26 C2 c3 M 23 20 17 1.528 112.840 179.988 -0.18682 27 H2 hc E 26 23 20 1.087 111.006 -58.904 0.05260 28 H3 hc E 26 23 20 1.087 110.993 58.899 0.05265 29 C1 c M 26 23 20 1.514 113.734 179.998 0.38000 30 H1 h4 E 29 26 23 1.096 116.315 0.032 -0.03074 31 O1 o M 29 26 23 1.188 123.572 -179.972 -0.33666 LOOP IMPROPER C2 H1 C1 O1 DONE STOP trans-2-butenal 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 C4 c3 M 3 2 1 1.540 111.208 180.000 -0.12018 5 H4 hc E 4 3 2 1.082 107.363 0.000 0.04636 6 H5 hc E 4 3 2 1.085 112.824 118.871 0.05350 7 H6 hc E 4 3 2 1.085 112.824 -118.871 0.05351 8 C3 c2 M 4 3 2 1.508 3.994 -180.000 0.01466 9 H3 ha E 8 4 3 1.078 116.733 0.000 0.06788 10 C2 ce M 8 4 3 1.324 125.091 180.000 -0.23736 11 H2 ha E 10 8 4 1.077 122.433 0.000 0.12452 12 C1 c M 10 8 4 1.473 121.097 -180.000 0.32213 13 H1 h4 E 12 10 8 1.095 115.184 0.000 -0.00639 14 O1 o M 12 10 8 1.191 124.184 180.000 -0.31863 LOOP IMPROPER C4 C2 C3 H3 C1 C3 C2 H2 C2 H1 C1 O1 DONE STOP trans-2-hexenal 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 C6 c3 M 3 2 1 1.540 111.208 180.000 -0.24534 5 H8 hc E 4 3 2 1.086 107.417 0.000 0.05986 6 H9 hc E 4 3 2 1.086 112.982 118.693 0.05176 7 H10 hc E 4 3 2 1.086 112.982 -118.693 0.05176 8 C5 c3 M 4 3 2 1.527 3.679 -180.000 0.15024 9 H6 hc E 8 4 3 1.087 109.504 58.182 -0.01989 10 H7 hc E 8 4 3 1.087 109.504 -58.182 -0.01991 11 C4 c3 M 8 4 3 1.530 112.635 180.000 0.06256 12 H4 hc E 11 8 4 1.087 109.604 58.054 0.01163 13 H5 hc E 11 8 4 1.087 109.604 -58.054 0.01164 14 C3 c2 M 11 8 4 1.510 113.285 -180.000 -0.10496 15 H3 ha E 14 11 8 1.080 116.462 0.000 0.06598 16 C2 ce M 14 11 8 1.324 125.426 180.000 -0.16255 17 H2 ha E 16 14 11 1.076 122.480 0.000 0.09781 18 C1 c M 16 14 11 1.473 121.097 -180.000 0.30566 19 H1 h4 E 18 16 14 1.095 115.184 0.000 0.00374 20 O1 o M 18 16 14 1.191 124.224 180.000 -0.32001 LOOP IMPROPER C4 C2 C3 H3 C1 C3 C2 H2 C2 H1 C1 O1 DONE STOP trans-2-octenal 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 C8 c3 M 3 2 1 1.540 111.208 180.000 -0.18950 5 H12 hc E 4 3 2 1.085 107.483 0.000 0.03850 6 H13 hc E 4 3 2 1.087 113.020 118.743 0.03828 7 H14 hc E 4 3 2 1.087 113.012 -118.665 0.03828 8 C7 c3 M 4 3 2 1.528 3.714 -180.000 0.19745 9 H10 hc E 8 4 3 1.088 109.351 58.036 -0.04066 10 H11 hc E 8 4 3 1.087 109.378 -58.054 -0.04066 11 C6 c3 M 8 4 3 1.530 112.907 179.959 -0.05290 12 H8 hc E 11 8 4 1.089 109.255 57.962 0.00290 13 H9 hc E 11 8 4 1.088 109.274 -57.932 0.00292 14 C5 c3 M 11 8 4 1.529 113.169 180.000 0.01066 15 H6 hc E 14 11 8 1.088 109.445 58.128 -0.00355 16 H7 hc E 14 11 8 1.088 109.443 -58.123 -0.00356 17 C4 c3 M 14 11 8 1.531 112.920 -179.959 0.11712 18 H4 hc E 17 14 11 1.087 109.636 58.103 -0.00114 19 H5 hc E 17 14 11 1.087 109.636 -58.103 -0.00113 20 C3 c2 M 17 14 11 1.510 113.273 -180.000 -0.09553 21 H3 ha E 20 17 14 1.080 116.462 0.000 0.06875 22 C2 ce M 20 17 14 1.324 125.426 180.000 -0.17840 23 H2 ha E 22 20 17 1.076 122.480 0.000 0.09981 24 C1 c M 22 20 17 1.473 121.097 -180.000 0.31228 25 H1 h4 E 24 22 20 1.096 115.162 0.000 0.00032 26 O1 o M 24 22 20 1.191 124.224 180.000 -0.32025 LOOP IMPROPER C4 C2 C3 H3 C3 C1 C2 H2 C2 H1 C1 O1 DONE STOP trans,trans-2,4-hexadienal 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 C6 c3 M 3 2 1 1.540 111.208 180.000 -0.18100 5 H6 hc E 4 3 2 1.084 105.742 0.000 0.06259 6 H7 hc E 4 3 2 1.086 113.846 118.113 0.06207 7 H8 hc E 4 3 2 1.085 113.856 -118.062 0.06207 8 C5 c2 M 4 3 2 1.508 5.480 -180.000 -0.00492 9 H5 ha E 8 4 3 1.079 116.796 0.000 0.07715 10 C4 cf M 8 4 3 1.326 124.732 180.000 -0.11498 11 H4 ha E 10 8 4 1.079 120.094 0.000 0.11161 12 C3 cf M 10 8 4 1.459 123.102 -180.000 -0.10507 13 H3 ha E 12 10 8 1.079 116.184 0.000 0.09593 14 C2 ce M 12 10 8 1.330 125.043 180.000 -0.13618 15 H2 ha E 14 12 10 1.076 122.147 0.000 0.09467 16 C1 c M 14 12 10 1.470 121.193 -180.000 0.29612 17 H1 h4 E 16 14 12 1.096 115.232 0.000 0.00236 18 O1 o M 16 14 12 1.192 124.263 180.000 -0.32241 LOOP IMPROPER C6 C4 C5 H5 C5 C3 C4 H4 C2 C4 C3 H3 C1 C3 C2 H2 C2 H1 C1 O1 DONE STOP benzaldehyde 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 O1 o M 3 2 1 1.540 111.208 180.000 -0.30443 5 C1 c M 4 3 2 1.190 124.558 179.942 0.26054 6 H1 h4 E 5 4 3 1.095 120.422 0.183 0.00949 7 C2 ca M 5 4 3 1.483 124.558 180.000 0.02137 8 C3 ca M 7 5 4 1.388 119.817 -179.942 -0.14404 9 H2 ha E 8 7 5 1.077 119.785 0.000 0.09578 10 C4 ca M 8 7 5 1.385 120.272 180.000 -0.04763 11 H3 ha E 10 8 7 1.075 120.240 -180.000 0.08147 12 C5 ca M 10 8 7 1.385 119.572 0.000 -0.07986 13 H4 ha E 12 10 8 1.076 119.761 -180.000 0.08738 14 C6 ca M 12 10 8 1.390 120.438 0.000 -0.08411 15 H5 ha E 14 12 10 1.074 119.986 -180.000 0.08771 16 C7 ca M 14 12 10 1.381 119.909 0.000 -0.06052 17 H6 ha E 16 14 12 1.073 121.072 -180.000 0.07686 LOOP C7 C2 IMPROPER C2 H1 C1 O1 C1 C7 C2 C3 C2 C4 C3 H2 C5 C3 C4 H3 C6 C4 C5 H4 C5 C7 C6 H5 C6 C2 C7 H6 DONE STOP m-hydroxybenzaldehyde 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 O2 o M 3 2 1 1.540 111.208 180.000 -0.30670 5 C1 c M 4 3 2 1.189 124.345 -180.000 0.27962 6 H1 h4 E 5 4 3 1.094 120.566 0.000 0.00309 7 C2 ca M 5 4 3 1.487 124.345 180.000 0.04347 8 C3 ca M 7 5 4 1.384 119.010 -180.000 -0.25575 9 H2 ha E 8 7 5 1.075 121.324 0.000 0.12931 10 C4 ca M 8 7 5 1.388 119.795 180.000 0.32512 11 O1 oh S 10 8 7 1.352 117.368 -180.000 -0.38903 12 H6 ho E 11 10 8 0.947 110.946 180.000 0.28552 13 C5 ca M 10 8 7 1.384 119.746 0.000 -0.24800 14 H3 ha E 13 10 8 1.077 119.945 -180.000 0.11954 15 C6 ca M 13 10 8 1.390 120.047 0.000 -0.03197 16 H4 ha E 15 13 10 1.074 119.165 -180.000 0.08916 17 C7 ca M 15 13 10 1.378 120.628 0.000 -0.13297 18 H5 ha E 17 15 13 1.073 121.474 -180.000 0.08957 LOOP C7 C2 IMPROPER C2 H1 C1 O2 C1 C7 C2 C3 C2 C4 C3 H2 C5 C3 C4 O1 C6 C4 C5 H3 C5 C7 C6 H4 C6 C2 C7 H5 DONE STOP p-hydroxybenzaldehyde 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 O2 o M 3 2 1 1.540 111.208 180.000 -0.32156 5 C1 c M 4 3 2 1.192 124.716 179.883 0.28340 6 H1 h4 E 5 4 3 1.095 120.333 0.244 0.00492 7 C2 ca M 5 4 3 1.476 124.716 180.000 -0.05479 8 C3 ca M 7 5 4 1.391 120.491 -179.883 -0.12813 9 H2 ha E 8 7 5 1.077 119.659 0.000 0.10256 10 C4 ca M 8 7 5 1.379 121.114 180.000 -0.14969 11 H3 ha E 10 8 7 1.074 121.752 -180.000 0.11260 12 C5 ca M 10 8 7 1.389 119.152 0.000 0.30467 13 O1 oh S 12 10 8 1.345 117.305 -180.000 -0.39246 14 H6 ho E 13 12 10 0.948 111.037 180.000 0.29816 15 C6 ca M 12 10 8 1.392 120.510 0.000 -0.26901 16 H4 ha E 15 12 10 1.076 119.979 -180.000 0.12148 17 C7 ca M 15 12 10 1.379 119.631 0.000 0.01008 18 H5 ha E 17 15 12 1.074 120.423 -180.000 0.07776 LOOP C7 C2 IMPROPER C2 H1 C1 O2 C1 C7 C2 C3 C2 C4 C3 H2 C5 C3 C4 H3 C6 C4 C5 O1 C5 C7 C6 H4 C6 C2 C7 H5 DONE STOP acetone 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.30091 5 H1 hc E 4 3 2 1.081 70.444 -61.197 0.07711 6 H2 hc E 4 3 2 1.086 180.000 90.000 0.08109 7 H3 hc E 4 3 2 1.087 72.765 -180.000 0.08118 8 C2 c M 4 3 2 1.513 69.622 59.784 0.48544 9 C3 c3 3 8 4 3 1.514 116.618 120.882 -0.29875 10 H4 hc E 9 8 4 1.081 109.772 179.944 0.07645 11 H5 hc E 9 8 4 1.086 110.362 -59.236 0.08062 12 H6 hc E 9 8 4 1.086 110.403 59.156 0.08066 13 O1 o M 8 4 3 1.193 121.715 -59.220 -0.36287 LOOP IMPROPER C1 C3 C2 O1 DONE STOP 2-butanone 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.33821 5 H1 hc E 4 3 2 1.082 70.501 -61.273 0.09409 6 H2 hc E 4 3 2 1.086 180.000 90.000 0.08467 7 H3 hc E 4 3 2 1.086 72.750 -180.000 0.08487 8 C2 c M 4 3 2 1.514 69.595 59.659 0.42209 9 O1 o E 8 4 3 1.193 121.446 -59.241 -0.35444 10 C3 c3 M 8 4 3 1.518 116.500 120.803 0.02944 11 H4 hc E 10 8 4 1.089 107.808 -56.713 0.00558 12 H5 hc E 10 8 4 1.088 107.850 56.669 0.00563 13 C4 c3 M 10 8 4 1.523 113.658 -179.978 -0.14741 14 H6 hc E 13 10 8 1.085 110.461 179.957 0.04148 15 H7 hc E 13 10 8 1.084 110.993 -59.800 0.03611 16 H8 hc E 13 10 8 1.083 111.016 59.750 0.03610 LOOP IMPROPER C1 C3 C2 O1 DONE STOP 3-methyl-2-butanone 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.27154 5 H1 hc E 4 3 2 1.081 70.886 -60.951 0.07755 6 H2 hc E 4 3 2 1.087 180.000 90.000 0.07003 7 H3 hc E 4 3 2 1.086 72.800 -180.000 0.07013 8 C2 c M 4 3 2 1.514 70.830 59.201 0.36822 9 O1 o E 8 4 3 1.194 121.313 -71.029 -0.34935 10 C3 c3 M 8 4 3 1.525 117.172 108.313 0.21577 11 H4 hc E 10 8 4 1.088 108.008 27.664 -0.02595 12 C5 c3 3 10 8 4 1.538 108.767 -89.432 -0.25101 13 H8 hc E 12 10 8 1.085 110.207 177.822 0.06685 14 H9 hc E 12 10 8 1.086 112.096 57.935 0.05218 15 H10 hc E 12 10 8 1.085 110.452 -62.670 0.06217 16 C4 c3 M 10 8 4 1.529 111.338 147.537 -0.28208 17 H5 hc E 16 10 8 1.085 110.316 -179.625 0.07190 18 H6 hc E 16 10 8 1.085 111.335 -59.640 0.05772 19 H7 hc E 16 10 8 1.083 110.684 60.141 0.06742 LOOP IMPROPER C1 C3 C2 O1 DONE STOP 3,3-dimethylbutanone 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.27361 5 H1 hc E 4 3 2 1.081 70.819 -61.752 0.07502 6 H2 hc E 4 3 2 1.084 180.000 90.000 0.07221 7 H3 hc E 4 3 2 1.084 72.501 -180.000 0.07255 8 C2 c M 4 3 2 1.519 68.693 57.905 0.36004 9 O1 o E 8 4 3 1.194 119.599 -59.983 -0.35031 10 C3 c3 M 8 4 3 1.537 119.220 120.092 0.34580 11 C5 c3 3 10 8 4 1.540 109.663 -60.186 -0.29342 12 H7 hc E 11 10 8 1.085 109.750 -175.561 0.07356 13 H8 hc E 11 10 8 1.085 112.297 65.021 0.06088 14 H9 hc E 11 10 8 1.086 111.329 -56.404 0.06184 15 C6 c3 3 10 8 4 1.540 109.692 60.124 -0.29038 16 H10 hc E 15 10 8 1.085 109.774 175.519 0.07290 17 H11 hc E 15 10 8 1.085 112.318 -64.985 0.06036 18 H12 hc E 15 10 8 1.087 111.297 56.439 0.06101 19 C4 c3 M 10 8 4 1.533 109.162 179.972 -0.32829 20 H4 hc E 19 10 8 1.085 109.863 179.950 0.07740 21 H5 hc E 19 10 8 1.083 111.263 -59.895 0.07110 22 H6 hc E 19 10 8 1.083 111.204 59.928 0.07134 LOOP IMPROPER C1 C3 C2 O1 DONE STOP 2-pentanone 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.32052 5 H1 hc E 4 3 2 1.082 70.501 -61.273 0.08576 6 H2 hc E 4 3 2 1.086 180.000 90.000 0.08280 7 H3 hc E 4 3 2 1.086 72.750 -180.000 0.08293 8 C2 c M 4 3 2 1.515 69.560 59.659 0.46474 9 O1 o E 8 4 3 1.193 121.369 -59.259 -0.36964 10 C3 c3 M 8 4 3 1.518 116.444 120.853 -0.19220 11 H4 hc E 10 8 4 1.089 107.875 -56.736 0.04513 12 H5 hc E 10 8 4 1.089 107.963 56.595 0.04526 13 C4 c3 M 10 8 4 1.526 114.067 -179.999 0.22011 14 H6 hc E 13 10 8 1.085 109.153 -57.867 -0.03397 15 H7 hc E 13 10 8 1.085 109.214 57.706 -0.03400 16 C5 c3 M 13 10 8 1.528 112.338 179.957 -0.21732 17 H8 hc E 16 13 10 1.085 110.964 179.979 0.04478 18 H9 hc E 16 13 10 1.087 111.378 -60.102 0.04807 19 H10 hc E 16 13 10 1.087 111.383 60.057 0.04809 LOOP IMPROPER C1 C3 C2 O1 DONE STOP 3-pentanone 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.09388 5 H1 hc E 4 3 2 1.085 71.624 -62.962 0.02976 6 H2 hc E 4 3 2 1.083 180.000 90.000 0.02391 7 H3 hc E 4 3 2 1.084 72.435 -180.000 0.02389 8 C2 c3 M 4 3 2 1.524 68.999 58.366 0.00581 9 H4 hc E 8 4 3 1.089 110.785 -1.460 0.00387 10 H5 hc E 8 4 3 1.088 110.807 -118.120 0.00389 11 C3 c M 8 4 3 1.520 113.630 120.173 0.35026 12 O1 o E 11 8 4 1.193 121.798 0.090 -0.34504 13 C4 c3 M 11 8 4 1.519 116.346 179.995 0.00735 14 H6 hc E 13 11 8 1.088 107.947 -56.714 0.00340 15 H7 hc E 13 11 8 1.088 107.901 56.828 0.00332 16 C5 c3 M 13 11 8 1.524 113.606 -179.968 -0.09395 17 H8 hc E 16 13 11 1.085 110.362 -179.952 0.02967 18 H9 hc E 16 13 11 1.083 110.973 -59.788 0.02388 19 H10 hc E 16 13 11 1.083 111.002 59.771 0.02386 LOOP IMPROPER C4 C2 C3 O1 DONE STOP 4-methyl-2-pentanone 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.30339 5 H1 hc E 4 3 2 1.081 70.102 -61.444 0.07739 6 H2 hc E 4 3 2 1.086 180.000 90.000 0.07968 7 H3 hc E 4 3 2 1.087 72.715 -180.000 0.08319 8 C2 c M 4 3 2 1.514 68.861 60.331 0.47422 9 O1 o E 8 4 3 1.193 121.354 -48.398 -0.36479 10 C3 c3 M 8 4 3 1.520 116.191 132.590 -0.29705 11 H4 hc E 10 8 4 1.090 105.929 71.390 0.06723 12 H5 hc E 10 8 4 1.088 108.918 -41.594 0.06620 13 C4 c3 M 10 8 4 1.532 115.198 -166.616 0.39893 14 H6 hc E 13 10 8 1.085 107.546 -48.888 -0.04585 15 C6 c3 3 13 10 8 1.531 111.591 69.496 -0.33333 16 H10 hc E 15 13 10 1.085 110.699 -178.859 0.07135 17 H11 hc E 15 13 10 1.083 111.440 -58.961 0.07418 18 H12 hc E 15 13 10 1.089 110.862 61.893 0.07067 19 C5 c3 M 13 10 8 1.532 110.241 -166.957 -0.33354 20 H7 hc E 19 13 10 1.085 110.875 178.971 0.07204 21 H8 hc E 19 13 10 1.087 111.451 59.005 0.06799 22 H9 hc E 19 13 10 1.087 111.214 -61.255 0.07488 LOOP IMPROPER C1 C3 C2 O1 DONE STOP 2,4-dimethyl-3-pentanone 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.27692 5 H1 hc E 4 3 2 1.085 71.962 -62.839 0.06723 6 H2 hc E 4 3 2 1.085 180.000 90.000 0.05689 7 H3 hc E 4 3 2 1.083 72.251 -180.000 0.06758 8 C2 c3 M 4 3 2 1.528 68.707 58.408 0.23199 9 H4 hc E 8 4 3 1.087 109.256 -120.352 -0.02676 10 C7 c3 3 8 4 3 1.538 111.358 -1.268 -0.28529 11 H12 hc E 10 8 4 1.084 110.276 -59.390 0.07584 12 H13 hc E 10 8 4 1.086 112.035 -179.385 0.05234 13 H14 hc E 10 8 4 1.085 110.401 60.096 0.07287 14 C3 c M 8 4 3 1.525 111.575 120.044 0.27194 15 O1 o E 14 8 4 1.194 121.214 -31.313 -0.34279 16 C4 c3 M 14 8 4 1.525 117.536 148.741 0.23076 17 H5 hc E 16 14 8 1.087 108.247 28.464 -0.02575 18 C6 c3 3 16 14 8 1.538 108.415 -88.321 -0.28956 19 H9 hc E 18 16 14 1.085 110.260 177.472 0.07728 20 H10 hc E 18 16 14 1.086 112.032 57.501 0.05346 21 H11 hc E 18 16 14 1.086 110.431 -62.960 0.07419 22 C5 c3 M 16 14 8 1.528 111.599 148.723 -0.27966 23 H6 hc E 22 16 14 1.086 110.383 -179.911 0.06812 24 H7 hc E 22 16 14 1.085 111.300 -60.003 0.05767 25 H8 hc E 22 16 14 1.083 110.748 59.822 0.06856 LOOP IMPROPER C4 C2 C3 O1 DONE STOP cyclopentanone 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 O1 o M 3 2 1 1.540 111.208 180.000 -0.35947 5 C1 c M 4 3 2 1.189 113.187 -88.059 0.37518 6 C2 c3 M 5 4 3 1.524 125.603 -149.342 -0.11366 7 H1 hc E 6 5 4 1.088 107.476 -73.345 0.04606 8 H2 hc E 6 5 4 1.083 110.853 43.707 0.03504 9 C3 c3 M 6 5 4 1.532 104.694 168.427 0.01172 10 H3 hc E 9 6 5 1.087 109.961 -87.055 0.01056 11 H4 hc E 9 6 5 1.083 113.096 152.935 0.00225 12 C4 c3 M 9 6 5 1.541 104.004 30.321 0.00780 13 H5 hc E 12 9 6 1.087 109.734 79.739 0.01118 14 H6 hc E 12 9 6 1.083 112.749 -160.701 0.00251 15 C5 c3 M 12 9 6 1.533 104.013 -37.828 -0.10661 16 H7 hc E 15 12 9 1.088 111.104 -85.478 0.04417 17 H8 hc E 15 12 9 1.083 115.074 152.194 0.03325 LOOP C5 C1 IMPROPER C5 C2 C1 O1 DONE STOP 2-hexanone 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.35870 5 H1 hc E 4 3 2 1.082 70.501 -61.273 0.09017 6 H2 hc E 4 3 2 1.086 180.000 90.000 0.09285 7 H3 hc E 4 3 2 1.086 72.750 -180.000 0.09302 8 C2 c M 4 3 2 1.515 69.602 59.624 0.51202 9 O1 o E 8 4 3 1.193 121.422 -59.160 -0.37621 10 C3 c3 M 8 4 3 1.518 116.404 120.730 -0.23184 11 H4 hc E 10 8 4 1.090 107.820 56.671 0.04872 12 H5 hc E 10 8 4 1.089 107.860 -56.592 0.04845 13 C4 c3 M 10 8 4 1.526 114.050 -179.970 0.09908 14 H6 hc E 13 10 8 1.086 109.136 57.774 -0.01419 15 H7 hc E 13 10 8 1.086 109.135 -57.719 -0.01414 16 C5 c3 M 13 10 8 1.529 112.566 -179.985 0.13286 17 H8 hc E 16 13 10 1.088 109.514 58.126 -0.02171 18 H9 hc E 16 13 10 1.088 109.552 -58.079 -0.02159 19 C6 c3 M 16 13 10 1.528 112.700 179.991 -0.22797 20 H10 hc E 19 16 13 1.085 111.250 -179.953 0.05412 21 H11 hc E 19 16 13 1.086 111.140 59.907 0.04751 22 H12 hc E 19 16 13 1.087 111.132 -59.904 0.04754 LOOP IMPROPER C1 C3 C2 O1 DONE STOP 2-heptanone 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.35391 5 H1 hc E 4 3 2 1.082 70.501 -61.273 0.09266 6 H2 hc E 4 3 2 1.086 180.000 90.000 0.09018 7 H3 hc E 4 3 2 1.086 72.750 -180.000 0.09034 8 C2 c M 4 3 2 1.515 69.567 59.624 0.47613 9 O1 o E 8 4 3 1.193 121.390 -59.224 -0.36918 10 C3 c3 M 8 4 3 1.519 116.366 120.779 -0.12020 11 H4 hc E 10 8 4 1.089 107.838 56.673 0.02769 12 H5 hc E 10 8 4 1.089 107.846 -56.652 0.02748 13 C4 c3 M 10 8 4 1.527 113.989 -179.996 0.04861 14 H6 hc E 13 10 8 1.086 109.137 57.796 -0.01134 15 H7 hc E 13 10 8 1.085 109.139 -57.781 -0.01143 16 C5 c3 M 13 10 8 1.529 112.525 179.981 0.00405 17 H8 hc E 16 13 10 1.089 109.554 58.015 -0.00225 18 H9 hc E 16 13 10 1.090 109.581 -58.007 -0.00223 19 C6 c3 M 16 13 10 1.529 113.074 179.996 0.13071 20 H10 hc E 19 16 13 1.088 109.252 57.923 -0.02504 21 H11 hc E 19 16 13 1.088 109.303 -57.899 -0.02490 22 C7 c3 M 19 16 13 1.528 113.056 180.000 -0.18465 23 H12 hc E 22 19 16 1.085 111.247 179.995 0.04320 24 H13 hc E 22 19 16 1.087 111.120 59.961 0.03701 25 H14 hc E 22 19 16 1.087 111.160 -59.923 0.03705 LOOP IMPROPER C1 C3 C2 O1 DONE STOP 4-heptanone 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.23239 5 H1 hc E 4 3 2 1.085 72.351 -64.203 0.04589 6 H2 hc E 4 3 2 1.087 180.000 90.000 0.05240 7 H3 hc E 4 3 2 1.087 72.382 -180.000 0.05241 8 C2 c3 M 4 3 2 1.528 68.614 57.606 0.23546 9 H4 hc E 8 4 3 1.085 109.987 -1.869 -0.03486 10 H5 hc E 8 4 3 1.085 110.004 -118.328 -0.03491 11 C3 c3 M 8 4 3 1.526 112.313 119.897 -0.20774 12 H6 hc E 11 8 4 1.089 110.583 58.153 0.04521 13 H7 hc E 11 8 4 1.090 110.566 -58.165 0.04527 14 C4 c M 11 8 4 1.520 114.059 -179.971 0.44628 15 O1 o E 14 11 8 1.193 121.851 -0.025 -0.37935 16 C5 c3 M 14 11 8 1.519 116.189 -179.984 -0.21026 17 H8 hc E 16 14 11 1.089 107.894 -56.796 0.04581 18 H9 hc E 16 14 11 1.089 107.976 56.742 0.04580 19 C6 c3 M 16 14 11 1.526 113.963 179.999 0.23758 20 H10 hc E 19 16 14 1.085 109.187 -57.856 -0.03537 21 H11 hc E 19 16 14 1.085 109.221 57.791 -0.03537 22 C7 c3 M 19 16 14 1.529 112.261 179.988 -0.23141 23 H12 hc E 22 19 16 1.085 110.891 179.992 0.04549 24 H13 hc E 22 19 16 1.087 111.384 -60.120 0.05197 25 H14 hc E 22 19 16 1.087 111.381 60.102 0.05207 LOOP IMPROPER C3 C5 C4 O1 DONE STOP 2-octanone 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.34252 5 H1 hc E 4 3 2 1.082 70.501 -61.273 0.08918 6 H2 hc E 4 3 2 1.086 180.000 90.000 0.08815 7 H3 hc E 4 3 2 1.086 72.750 -180.000 0.08822 8 C2 c M 4 3 2 1.514 69.595 59.659 0.48476 9 O1 o E 8 4 3 1.193 121.399 -59.241 -0.37278 10 C3 c3 M 8 4 3 1.518 116.456 120.778 -0.19267 11 H4 hc E 10 8 4 1.090 107.776 56.603 0.04184 12 H5 hc E 10 8 4 1.089 107.778 -56.604 0.04167 13 C4 c3 M 10 8 4 1.525 114.118 179.996 0.15993 14 H6 hc E 13 10 8 1.086 109.135 57.695 -0.03003 15 H7 hc E 13 10 8 1.086 109.145 -57.680 -0.03002 16 C5 c3 M 13 10 8 1.529 112.607 179.990 -0.02686 17 H8 hc E 16 13 10 1.089 109.459 57.986 -0.00237 18 H9 hc E 16 13 10 1.089 109.481 -57.960 -0.00243 19 C6 c3 M 16 13 10 1.530 113.050 179.989 -0.02227 20 H10 hc E 19 16 13 1.088 109.246 57.944 -0.00214 21 H11 hc E 19 16 13 1.089 109.255 -57.822 -0.00211 22 C7 c3 M 19 16 13 1.529 113.295 -179.978 0.18554 23 H12 hc E 22 19 16 1.087 109.356 58.037 -0.03727 24 H13 hc E 22 19 16 1.088 109.357 -57.976 -0.03730 25 C8 c3 M 22 19 16 1.529 112.968 -179.990 -0.20535 26 H14 hc E 25 22 19 1.085 111.263 179.946 0.04342 27 H15 hc E 25 22 19 1.087 111.145 59.955 0.04172 28 H16 hc E 25 22 19 1.086 111.183 -59.918 0.04169 LOOP IMPROPER C1 C3 C2 O1 DONE STOP 2-nonanone 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.35389 5 H1 hc E 4 3 2 1.082 70.501 -61.273 0.09024 6 H2 hc E 4 3 2 1.086 180.000 90.000 0.09119 7 H3 hc E 4 3 2 1.086 72.750 -180.000 0.09134 8 C2 c M 4 3 2 1.515 69.567 59.624 0.50114 9 O1 o E 8 4 3 1.193 121.438 -59.224 -0.37487 10 C3 c3 M 8 4 3 1.519 116.366 120.779 -0.21132 11 H4 hc E 10 8 4 1.090 107.808 56.601 0.04498 12 H5 hc E 10 8 4 1.089 107.797 -56.631 0.04479 13 C4 c3 M 10 8 4 1.525 114.054 -179.981 0.11466 14 H6 hc E 13 10 8 1.085 109.140 57.718 -0.02032 15 H7 hc E 13 10 8 1.086 109.103 -57.759 -0.02038 16 C5 c3 M 13 10 8 1.530 112.544 179.989 0.07746 17 H8 hc E 16 13 10 1.089 109.468 58.013 -0.02006 18 H9 hc E 16 13 10 1.089 109.499 -58.011 -0.02012 19 C6 c3 M 16 13 10 1.530 112.987 179.990 -0.07106 20 H10 hc E 19 16 13 1.088 109.236 57.893 0.00063 21 H11 hc E 19 16 13 1.089 109.213 -57.901 0.00061 22 C7 c3 M 19 16 13 1.529 113.278 -179.986 0.05860 23 H12 hc E 22 19 16 1.089 109.346 57.878 -0.01871 24 H13 hc E 22 19 16 1.090 109.338 -57.906 -0.01867 25 C8 c3 M 22 19 16 1.530 113.342 179.991 0.15688 26 H14 hc E 25 22 19 1.088 109.285 57.923 -0.03168 27 H15 hc E 25 22 19 1.088 109.265 -57.961 -0.03154 28 C9 c3 M 25 22 19 1.528 113.015 179.986 -0.21223 29 H16 hc E 28 25 22 1.086 111.217 179.995 0.04773 30 H17 hc E 28 25 22 1.086 111.163 59.980 0.04228 31 H18 hc E 28 25 22 1.086 111.182 -59.967 0.04233 LOOP IMPROPER C1 C3 C2 O1 DONE STOP 5-nonanone 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.24222 5 H1 hc E 4 3 2 1.086 72.192 -64.005 0.05768 6 H2 hc E 4 3 2 1.086 180.000 90.000 0.05010 7 H3 hc E 4 3 2 1.086 72.366 -180.000 0.05021 8 C2 c3 M 4 3 2 1.528 68.909 58.127 0.13329 9 H4 hc E 8 4 3 1.089 109.268 -1.981 -0.02009 10 H5 hc E 8 4 3 1.088 109.297 -117.844 -0.01999 11 C3 c3 M 8 4 3 1.530 112.736 120.083 0.13390 12 H6 hc E 11 8 4 1.085 109.844 58.114 -0.01819 13 H7 hc E 11 8 4 1.086 109.821 -58.102 -0.01838 14 C4 c3 M 11 8 4 1.526 112.562 -179.958 -0.35076 15 H8 hc E 14 11 8 1.090 110.628 58.177 0.07343 16 H9 hc E 14 11 8 1.089 110.598 -58.209 0.07338 17 C5 c M 14 11 8 1.520 114.031 179.990 0.59194 18 O1 o E 17 14 11 1.193 121.898 -0.005 -0.39702 19 C6 c3 M 17 14 11 1.520 116.150 179.984 -0.34802 20 H10 hc E 19 17 14 1.089 107.883 -56.683 0.07295 21 H11 hc E 19 17 14 1.089 107.877 56.710 0.07315 22 C7 c3 M 19 17 14 1.527 113.968 -179.982 0.12903 23 H12 hc E 22 19 17 1.085 109.213 -57.800 -0.01753 24 H13 hc E 22 19 17 1.086 109.245 57.748 -0.01741 25 C8 c3 M 22 19 17 1.529 112.533 -179.974 0.13686 26 H14 hc E 25 22 19 1.089 109.547 -58.129 -0.02057 27 H15 hc E 25 22 19 1.088 109.606 58.043 -0.02081 28 C9 c3 M 25 22 19 1.528 112.725 -179.994 -0.24450 29 H16 hc E 28 25 22 1.086 111.217 179.969 0.05804 30 H17 hc E 28 25 22 1.087 111.095 -59.985 0.05085 31 H18 hc E 28 25 22 1.086 111.124 59.912 0.05069 LOOP IMPROPER C4 C6 C5 O1 DONE STOP 2-undecanone 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.34768 5 H1 hc E 4 3 2 1.082 70.501 -61.273 0.08994 6 H2 hc E 4 3 2 1.086 180.000 90.000 0.08932 7 H3 hc E 4 3 2 1.086 72.750 -180.000 0.08951 8 C2 c M 4 3 2 1.514 69.595 59.659 0.48953 9 O1 o E 8 4 3 1.193 121.399 -59.241 -0.37329 10 C3 c3 M 8 4 3 1.518 116.456 120.778 -0.19010 11 H4 hc E 10 8 4 1.090 107.776 56.603 0.04115 12 H5 hc E 10 8 4 1.089 107.778 -56.604 0.04095 13 C4 c3 M 10 8 4 1.525 114.118 179.996 0.13112 14 H6 hc E 13 10 8 1.086 109.108 57.743 -0.02434 15 H7 hc E 13 10 8 1.086 109.145 -57.680 -0.02437 16 C5 c3 M 13 10 8 1.530 112.587 -179.977 0.00787 17 H8 hc E 16 13 10 1.089 109.495 57.974 -0.00772 18 H9 hc E 16 13 10 1.090 109.449 -58.016 -0.00773 19 C6 c3 M 16 13 10 1.529 113.055 -179.986 -0.01615 20 H10 hc E 19 16 13 1.089 109.236 57.815 -0.00693 21 H11 hc E 19 16 13 1.089 109.223 -57.862 -0.00691 22 C7 c3 M 19 16 13 1.529 113.319 179.990 0.12482 23 H12 hc E 22 19 16 1.088 109.279 57.916 -0.03539 24 H13 hc E 22 19 16 1.089 109.265 -57.939 -0.03549 25 C8 c3 M 22 19 16 1.530 113.278 -179.991 -0.02307 26 H14 hc E 25 22 19 1.088 109.281 57.908 -0.00976 27 H15 hc E 25 22 19 1.089 109.258 -57.943 -0.00985 28 C9 c3 M 25 22 19 1.530 113.296 -180.000 0.02007 29 H16 hc E 28 25 22 1.089 109.337 57.873 -0.01246 30 H17 hc E 28 25 22 1.089 109.324 -57.916 -0.01247 31 C10 c3 M 28 25 22 1.530 113.377 179.959 0.16400 32 H18 hc E 31 28 25 1.088 109.250 57.936 -0.03361 33 H19 hc E 31 28 25 1.088 109.307 -57.891 -0.03350 34 C11 c3 M 31 28 25 1.528 113.052 179.954 -0.20354 35 H20 hc E 34 31 28 1.086 111.260 179.983 0.04455 36 H21 hc E 34 31 28 1.087 111.123 60.022 0.04074 37 H22 hc E 34 31 28 1.086 111.199 -59.909 0.04081 LOOP IMPROPER C1 C3 C2 O1 DONE STOP acetophenone 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 C2 c3 M 3 2 1 1.540 111.208 180.000 -0.21701 5 H1 hc E 4 3 2 1.080 137.383 32.778 0.06259 6 H2 hc E 4 3 2 1.086 94.965 158.533 0.06337 7 H3 hc E 4 3 2 1.085 94.972 -93.077 0.06341 8 C1 c M 4 3 2 1.514 28.883 32.778 0.37561 9 O1 o E 8 4 3 1.195 120.369 -179.948 -0.33750 10 C3 ca M 8 4 3 1.500 119.103 0.028 -0.04245 11 C4 ca M 10 8 4 1.393 118.307 -179.982 -0.05600 12 H4 ha E 11 10 8 1.073 118.718 0.028 0.07618 13 C5 ca M 11 10 8 1.382 120.516 -179.980 -0.08926 14 H5 ha E 13 11 10 1.075 119.958 -179.935 0.08559 15 C6 ca M 13 11 10 1.388 119.929 -0.049 -0.06039 16 H6 ha E 15 13 11 1.075 119.946 -179.992 0.08238 17 C7 ca M 15 13 11 1.384 120.082 0.083 -0.08461 18 H7 ha E 17 15 13 1.075 120.206 -179.987 0.08542 19 C8 ca M 17 15 13 1.386 119.921 -0.080 -0.09167 20 H8 ha E 19 17 15 1.074 118.971 -179.931 0.08435 LOOP C8 C3 IMPROPER C2 C3 C1 O1 C1 C4 C3 C8 C5 C3 C4 H4 C4 C6 C5 H5 C5 C7 C6 H6 C6 C8 C7 H7 C7 C3 C8 H8 DONE STOP acetic acid 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 C2 c3 M 3 2 1 1.540 111.208 180.000 -0.26065 5 H1 hc E 4 3 2 1.079 138.231 32.850 0.07145 6 H2 hc E 4 3 2 1.084 93.597 158.867 0.08703 7 H3 hc E 4 3 2 1.084 93.597 -93.180 0.08712 8 C1 c M 4 3 2 1.501 28.612 32.850 0.50697 9 O2 oh S 8 4 3 1.332 111.852 -0.010 -0.40043 10 H4 ho E 9 8 4 0.952 108.085 179.967 0.28889 11 O1 o M 8 4 3 1.187 125.777 179.980 -0.38039 LOOP IMPROPER C2 O1 C1 O2 DONE STOP propionic acid 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 C3 c3 M 3 2 1 1.540 111.208 180.000 -0.19190 5 H3 hc E 4 3 2 1.084 151.958 -148.150 0.05107 6 H4 hc E 4 3 2 1.083 43.634 -144.035 0.04975 7 H5 hc E 4 3 2 1.083 86.612 -23.957 0.04976 8 C2 c3 M 4 3 2 1.524 84.728 87.620 0.05348 9 H1 hc E 8 4 3 1.086 111.419 -145.400 0.01816 10 H2 hc E 8 4 3 1.085 111.443 96.533 0.01811 11 C1 c M 8 4 3 1.507 113.040 -24.452 0.44949 12 O2 oh S 11 8 4 1.332 111.709 -179.968 -0.42760 13 H6 ho E 12 11 8 0.952 108.062 -179.983 0.30400 14 O1 o M 11 8 4 1.188 126.050 -0.009 -0.37432 LOOP IMPROPER C2 O1 C1 O2 DONE STOP butyric acid 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 C4 c3 M 3 2 1 1.540 111.208 180.000 -0.21067 5 H5 hc E 4 3 2 1.085 94.493 -92.066 0.04928 6 H6 hc E 4 3 2 1.086 140.144 32.686 0.04644 7 H7 hc E 4 3 2 1.086 95.865 159.636 0.04632 8 C3 c3 M 4 3 2 1.528 28.794 34.705 0.17238 9 H3 hc E 8 4 3 1.085 109.980 -0.473 -0.02252 10 H4 hc E 8 4 3 1.085 109.944 -117.043 -0.02265 11 C2 c3 M 8 4 3 1.526 112.029 121.260 -0.13403 12 H1 hc E 11 8 4 1.087 111.287 58.872 0.05068 13 H2 hc E 11 8 4 1.087 111.281 -58.883 0.05071 14 C1 c M 11 8 4 1.507 113.407 179.976 0.47661 15 O2 oh S 14 11 8 1.332 111.727 179.976 -0.41546 16 H8 ho E 15 14 11 0.952 108.044 -179.981 0.29853 17 O1 o M 14 11 8 1.188 126.118 0.002 -0.38561 LOOP IMPROPER C2 O1 C1 O2 DONE STOP pentanoic acid 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 C5 c3 M 3 2 1 1.540 111.208 180.000 -0.21104 5 H7 hc E 4 3 2 1.086 151.784 147.486 0.05031 6 H8 hc E 4 3 2 1.086 44.092 143.828 0.04496 7 H9 hc E 4 3 2 1.086 86.937 24.295 0.04499 8 C4 c3 M 4 3 2 1.528 84.139 -87.322 0.13578 9 H5 hc E 8 4 3 1.089 109.388 146.504 -0.02225 10 H6 hc E 8 4 3 1.089 109.359 -97.526 -0.02229 11 C3 c3 M 8 4 3 1.530 112.692 24.462 0.03780 12 H3 hc E 11 8 4 1.086 109.826 -58.160 0.00044 13 H4 hc E 11 8 4 1.085 109.829 58.181 0.00032 14 C2 c3 M 11 8 4 1.526 112.313 -179.966 -0.16085 15 H1 hc E 14 11 8 1.086 111.317 -58.949 0.05238 16 H2 hc E 14 11 8 1.086 111.351 58.920 0.05235 17 C1 c M 14 11 8 1.507 113.357 -179.992 0.50914 18 O2 oh S 17 14 11 1.333 111.685 179.984 -0.41430 19 H10 ho E 18 17 14 0.952 108.002 179.982 0.29225 20 O1 o M 17 14 11 1.188 126.183 -0.047 -0.38999 LOOP IMPROPER C2 O1 C1 O2 DONE STOP hexanoic acid 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 C6 c3 M 3 2 1 1.540 111.208 180.000 -0.20394 5 H9 hc E 4 3 2 1.085 94.598 92.119 0.04638 6 H10 hc E 4 3 2 1.086 140.100 -32.869 0.04212 7 H11 hc E 4 3 2 1.087 95.862 -159.537 0.04206 8 C5 c3 M 4 3 2 1.528 28.935 -35.195 0.15292 9 H7 hc E 8 4 3 1.088 109.390 0.332 -0.02785 10 H8 hc E 8 4 3 1.088 109.377 116.286 -0.02784 11 C4 c3 M 8 4 3 1.529 113.000 -121.702 0.00191 12 H5 hc E 11 8 4 1.089 109.240 -57.825 -0.00254 13 H6 hc E 11 8 4 1.089 109.214 57.916 -0.00246 14 C3 c3 M 11 8 4 1.530 113.013 -179.996 -0.00976 15 H3 hc E 14 11 8 1.086 109.864 -58.167 0.00237 16 H4 hc E 14 11 8 1.085 109.840 58.202 0.00236 17 C2 c3 M 14 11 8 1.526 112.268 -179.968 -0.04659 18 H1 hc E 17 14 11 1.087 111.297 -58.900 0.03063 19 H2 hc E 17 14 11 1.086 111.344 58.881 0.03066 20 C1 c M 17 14 11 1.507 113.357 -179.975 0.47656 21 O2 oh S 20 17 14 1.333 111.667 -179.973 -0.42187 22 H12 ho E 21 20 17 0.953 108.030 179.953 0.29868 23 O1 o M 20 17 14 1.188 126.183 -0.047 -0.38379 LOOP IMPROPER C2 O1 C1 O2 DONE STOP 4-amino-3,5,6-trichloropyridine-2-carboxylic acid 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 Cl1 cl M 3 2 1 1.540 111.208 180.000 -0.06645 5 C5 ca M 4 3 2 1.729 95.110 0.000 0.32553 6 N1 nb E 5 4 3 1.299 115.937 0.000 -0.43806 7 C4 ca M 5 4 3 1.384 120.657 -180.000 -0.25507 8 Cl2 cl E 7 5 4 1.731 122.121 0.000 -0.02093 9 C3 ca M 7 5 4 1.398 118.745 180.000 0.52838 10 N2 nh B 9 7 5 1.345 121.516 -180.000 -0.62818 11 H1 hn E 10 9 7 0.993 120.698 0.000 0.28265 12 H2 hn E 10 9 7 0.991 120.805 180.000 0.27165 13 C2 ca M 9 7 5 1.414 116.904 0.000 -0.35148 14 Cl3 cl E 13 9 7 1.734 116.894 -180.000 0.00877 15 C1 ca M 13 9 7 1.381 119.006 0.000 0.39377 16 C6 c M 15 13 9 1.513 123.203 -180.000 0.36966 17 O2 oh S 16 15 13 1.319 112.321 180.000 -0.37805 18 H3 ho E 17 16 15 0.953 107.272 -180.000 0.30236 19 O1 o M 16 15 13 1.186 124.882 0.000 -0.34456 LOOP C1 N1 IMPROPER C4 Cl1 C5 N1 C5 C3 C4 Cl2 C2 C4 C3 N2 C3 H1 N2 H2 C1 C3 C2 Cl3 C6 C2 C1 N1 C1 O1 C6 O2 DONE STOP methyl formate 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 O1 o M 3 2 1 1.540 111.208 180.000 -0.34777 5 C1 c M 4 3 2 1.177 0.000 -90.000 0.43027 6 H1 h5 E 5 4 3 1.091 122.991 45.000 -0.00170 7 O2 os M 5 4 3 1.323 123.222 45.000 -0.23590 8 C2 c3 M 7 5 4 1.411 117.774 -180.000 0.04962 9 H2 h1 E 8 7 5 1.077 106.353 180.000 0.04987 10 H3 h1 E 8 7 5 1.084 111.039 -61.141 0.02780 11 H4 h1 E 8 7 5 1.084 111.039 61.141 0.02781 LOOP IMPROPER H1 O1 C1 O2 DONE STOP ethyl formate 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 O1 o M 3 2 1 1.540 111.208 180.000 -0.34634 5 C1 c M 4 3 2 1.178 0.000 -90.000 0.44085 6 H1 h5 E 5 4 3 1.091 122.874 45.000 -0.01928 7 O2 os M 5 4 3 1.322 123.245 45.000 -0.28683 8 C2 c3 M 7 5 4 1.420 118.073 -180.000 0.28908 9 H2 h1 E 8 7 5 1.085 109.463 -59.347 -0.01651 10 H3 h1 E 8 7 5 1.084 109.478 59.318 -0.01652 11 C3 c3 M 8 7 5 1.513 107.733 180.000 -0.23597 12 H4 hc E 11 8 7 1.085 110.053 -180.000 0.05591 13 H5 hc E 11 8 7 1.083 110.448 -60.011 0.06781 14 H6 hc E 11 8 7 1.084 110.490 59.991 0.06780 LOOP IMPROPER H1 O1 C1 O2 DONE STOP propyl formate 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 O1 o M 3 2 1 1.540 111.208 180.000 -0.35221 5 C1 c M 4 3 2 1.178 0.000 -90.000 0.47014 6 H1 h5 E 5 4 3 1.090 122.903 45.000 -0.02450 7 O2 os M 5 4 3 1.322 123.209 45.000 -0.31323 8 C2 c3 M 7 5 4 1.420 118.077 -179.954 0.19796 9 H2 h1 E 8 7 5 1.085 109.523 -59.343 -0.00249 10 H3 h1 E 8 7 5 1.086 109.517 59.387 -0.00231 11 C3 c3 M 8 7 5 1.517 107.918 179.992 0.08313 12 H4 hc E 11 8 7 1.085 108.566 -57.917 0.00078 13 H5 hc E 11 8 7 1.085 108.537 57.924 0.00076 14 C4 c3 M 11 8 7 1.528 112.000 179.998 -0.20179 15 H6 hc E 14 11 8 1.084 110.663 179.999 0.05823 16 H7 hc E 14 11 8 1.086 111.480 -60.246 0.04280 17 H8 hc E 14 11 8 1.087 111.471 60.305 0.04274 LOOP IMPROPER H1 O1 C1 O2 DONE STOP methyl acetate 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 C2 c3 M 3 2 1 1.540 111.208 180.000 -0.40740 5 H1 hc E 4 3 2 1.079 138.162 32.807 0.10841 6 H2 hc E 4 3 2 1.084 93.702 158.867 0.11051 7 H3 hc E 4 3 2 1.084 93.703 -93.180 0.11067 8 C1 c M 4 3 2 1.504 28.586 32.807 0.58842 9 O1 o E 8 4 3 1.188 125.157 179.974 -0.39153 10 O2 os M 8 4 3 1.326 111.428 -0.017 -0.27033 11 C3 c3 M 10 8 4 1.416 116.940 -179.962 0.01432 12 H4 h1 E 11 10 8 1.079 105.838 -179.985 0.05468 13 H5 h1 E 11 10 8 1.081 110.564 -60.589 0.04118 14 H6 h1 E 11 10 8 1.080 110.601 60.494 0.04108 LOOP IMPROPER C2 O1 C1 O2 DONE STOP isopropyl formate 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 O1 o M 3 2 1 1.540 111.208 180.000 -0.33943 5 C1 c M 4 3 2 1.179 0.000 -90.000 0.40540 6 H1 h5 E 5 4 3 1.090 122.828 45.000 -0.00567 7 O2 os M 5 4 3 1.320 123.353 45.000 -0.28022 8 C2 c3 M 7 5 4 1.427 119.484 176.447 0.37857 9 H2 h1 E 8 7 5 1.086 108.483 29.414 -0.01185 10 C4 c3 3 8 7 5 1.521 109.382 -90.229 -0.28127 11 H6 hc E 10 8 7 1.085 110.491 -179.128 0.06807 12 H7 hc E 10 8 7 1.086 111.137 60.932 0.06488 13 H8 hc E 10 8 7 1.084 110.257 -58.985 0.07955 14 C3 c3 M 8 7 5 1.518 106.713 147.034 -0.34191 15 H3 hc E 14 8 7 1.085 110.321 -178.933 0.08636 16 H4 hc E 14 8 7 1.084 110.520 -58.767 0.08418 17 H5 hc E 14 8 7 1.084 110.394 61.034 0.09333 LOOP IMPROPER H1 O1 C1 O2 DONE STOP isobutyl formate 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 O1 o M 3 2 1 1.540 111.208 180.000 -0.35115 5 C1 c M 4 3 2 1.178 0.000 -90.000 0.44673 6 H1 h5 E 5 4 3 1.090 122.903 45.000 -0.01254 7 O2 os M 5 4 3 1.322 123.245 45.000 -0.26364 8 C2 c3 M 7 5 4 1.419 118.304 178.670 0.05525 9 H2 h1 E 8 7 5 1.085 109.117 -66.073 0.02371 10 H3 h1 E 8 7 5 1.087 109.650 52.461 0.02898 11 C3 c3 M 8 7 5 1.523 108.698 173.341 0.26849 12 H4 hc E 11 8 7 1.087 106.921 56.723 -0.01344 13 C5 c3 3 11 8 7 1.530 111.527 -61.796 -0.24950 14 H8 hc E 13 11 8 1.085 110.472 178.048 0.05785 15 H9 hc E 13 11 8 1.082 111.319 57.947 0.05347 16 H10 hc E 13 11 8 1.087 110.916 -62.636 0.06169 17 C4 c3 M 11 8 7 1.532 109.613 174.216 -0.33591 18 H5 hc E 17 11 8 1.085 110.525 -178.078 0.08790 19 H6 hc E 17 11 8 1.086 111.702 -58.197 0.07011 20 H7 hc E 17 11 8 1.087 111.225 62.511 0.07201 LOOP IMPROPER H1 O1 C1 O2 DONE STOP isoamyl formate 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 O1 o M 3 2 1 1.540 111.208 180.000 -0.34752 5 C1 c M 4 3 2 1.178 0.000 -90.000 0.44423 6 H1 h5 E 5 4 3 1.091 122.874 45.000 -0.01997 7 O2 os M 5 4 3 1.322 123.269 45.000 -0.28379 8 C2 c3 M 7 5 4 1.421 118.100 179.543 0.23377 9 H2 h1 E 8 7 5 1.083 109.162 56.523 0.00260 10 H3 h1 E 8 7 5 1.086 109.361 -61.901 -0.00951 11 C3 c3 M 8 7 5 1.518 107.362 177.874 -0.20290 12 H4 hc E 11 8 7 1.085 107.506 52.992 0.05367 13 H5 hc E 11 8 7 1.087 108.662 -62.077 0.05423 14 C4 c3 M 11 8 7 1.537 114.338 174.668 0.30384 15 H6 hc E 14 11 8 1.089 107.957 -55.878 -0.02677 16 C6 c3 3 14 11 8 1.533 112.724 63.321 -0.29431 17 H10 hc E 16 14 11 1.085 110.664 177.522 0.06982 18 H11 hc E 16 14 11 1.086 112.389 -62.701 0.04893 19 H12 hc E 16 14 11 1.087 110.947 58.087 0.07311 20 C5 c3 M 14 11 8 1.531 109.896 -173.101 -0.30401 21 H7 hc E 20 14 11 1.085 111.062 177.598 0.07057 22 H8 hc E 20 14 11 1.085 111.351 57.447 0.06452 23 H9 hc E 20 14 11 1.087 110.981 -62.659 0.06949 LOOP IMPROPER H1 O1 C1 O2 DONE STOP ethyl acetate 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 C2 c3 M 3 2 1 1.540 111.208 180.000 -0.37785 5 H1 hc E 4 3 2 1.080 138.198 32.807 0.09936 6 H2 hc E 4 3 2 1.084 93.702 158.867 0.10577 7 H3 hc E 4 3 2 1.084 93.703 -93.180 0.10583 8 C1 c M 4 3 2 1.505 28.568 32.807 0.59036 9 O1 o E 8 4 3 1.188 125.091 179.974 -0.40515 10 O2 os M 8 4 3 1.326 111.390 0.008 -0.33623 11 C3 c3 M 10 8 4 1.424 117.403 179.997 0.29415 12 H4 h1 E 11 10 8 1.081 109.043 -58.865 -0.01267 13 H5 h1 E 11 10 8 1.081 109.045 58.829 -0.01274 14 C4 c3 M 11 10 8 1.514 107.428 179.976 -0.24132 15 H6 hc E 14 11 10 1.086 109.920 179.992 0.05323 16 H7 hc E 14 11 10 1.084 110.779 -60.188 0.06866 17 H8 hc E 14 11 10 1.084 110.761 60.200 0.06859 LOOP IMPROPER C2 O1 C1 O2 DONE STOP propyl acetate 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 C2 c3 M 3 2 1 1.540 111.208 180.000 -0.40169 5 H1 hc E 4 3 2 1.080 138.198 32.807 0.10104 6 H2 hc E 4 3 2 1.084 93.702 158.867 0.11295 7 H3 hc E 4 3 2 1.084 93.703 -93.180 0.11297 8 C1 c M 4 3 2 1.504 28.586 32.807 0.62929 9 O1 o E 8 4 3 1.188 124.963 179.924 -0.41085 10 O2 os M 8 4 3 1.326 111.446 0.022 -0.37951 11 C3 c3 M 10 8 4 1.423 117.559 179.987 0.22658 12 H4 h1 E 11 10 8 1.082 109.036 -58.743 -0.00516 13 H5 h1 E 11 10 8 1.082 109.082 58.676 -0.00539 14 C4 c3 M 11 10 8 1.516 107.689 179.976 0.09090 15 H6 hc E 14 11 10 1.085 108.915 -58.067 -0.00103 16 H7 hc E 14 11 10 1.086 108.885 58.050 -0.00116 17 C5 c3 M 14 11 10 1.528 111.852 179.973 -0.22932 18 H8 hc E 17 14 11 1.084 110.762 179.994 0.06331 19 H9 hc E 17 14 11 1.086 111.358 -60.162 0.04853 20 H10 hc E 17 14 11 1.087 111.356 60.171 0.04853 LOOP IMPROPER C2 O1 C1 O2 DONE STOP isopropyl acetate 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 C2 c3 M 3 2 1 1.540 111.208 180.000 -0.33948 5 H1 hc E 4 3 2 1.080 138.210 32.917 0.08773 6 H2 hc E 4 3 2 1.084 93.701 158.818 0.10039 7 H3 hc E 4 3 2 1.084 93.702 -93.286 0.09818 8 C1 c M 4 3 2 1.505 28.558 32.917 0.55822 9 O1 o E 8 4 3 1.189 124.686 179.488 -0.39349 10 O2 os M 8 4 3 1.325 111.231 -0.613 -0.35040 11 C3 c3 M 10 8 4 1.434 119.064 -179.673 0.43353 12 H4 h1 E 11 10 8 1.080 107.925 36.441 -0.01785 13 C5 c3 3 11 10 8 1.521 109.745 -83.074 -0.33642 14 H8 hc E 13 11 10 1.086 110.142 -178.677 0.07711 15 H9 hc E 13 11 10 1.083 110.798 61.669 0.08471 16 H10 hc E 13 11 10 1.085 110.413 -59.027 0.08742 17 C4 c3 M 11 10 8 1.519 105.974 154.586 -0.35142 18 H5 hc E 17 11 10 1.085 110.166 -178.763 0.08265 19 H6 hc E 17 11 10 1.084 110.660 -58.884 0.08415 20 H7 hc E 17 11 10 1.085 110.718 61.245 0.09497 LOOP IMPROPER C2 O1 C1 O2 DONE STOP butyl acetate 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 C2 c3 M 3 2 1 1.540 111.208 180.000 -0.41279 5 H1 hc E 4 3 2 1.079 138.162 32.807 0.10561 6 H2 hc E 4 3 2 1.084 93.702 158.867 0.11371 7 H3 hc E 4 3 2 1.084 93.703 -93.180 0.11385 8 C1 c M 4 3 2 1.505 28.568 32.807 0.62324 9 O1 o E 8 4 3 1.188 124.996 179.974 -0.40841 10 O2 os M 8 4 3 1.325 111.418 -0.017 -0.34249 11 C3 c3 M 10 8 4 1.424 117.498 -179.993 0.17972 12 H4 h1 E 11 10 8 1.082 108.959 -58.757 0.00323 13 H5 h1 E 11 10 8 1.081 109.009 58.691 0.00311 14 C4 c3 M 11 10 8 1.517 107.610 -180.000 -0.04239 15 H6 hc E 14 11 10 1.086 108.919 -58.067 0.02027 16 H7 hc E 14 11 10 1.087 108.889 58.005 0.02017 17 C5 c3 M 14 11 10 1.530 112.183 179.943 0.12717 18 H8 hc E 17 14 11 1.088 109.484 -58.076 -0.02647 19 H9 hc E 17 14 11 1.088 109.485 58.102 -0.02640 20 C6 c3 M 17 14 11 1.527 112.642 180.000 -0.14456 21 H10 hc E 20 17 14 1.086 111.145 -179.985 0.03582 22 H11 hc E 20 17 14 1.086 111.172 -59.932 0.02880 23 H12 hc E 20 17 14 1.087 111.166 60.024 0.02882 LOOP IMPROPER C2 O1 C1 O2 DONE STOP isobutyl acetate 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 C2 c3 M 3 2 1 1.540 111.208 180.000 -0.39592 5 H1 hc E 4 3 2 1.079 138.162 32.807 0.10007 6 H2 hc E 4 3 2 1.084 93.702 158.867 0.10896 7 H3 hc E 4 3 2 1.084 93.703 -93.180 0.11291 8 C1 c M 4 3 2 1.505 28.568 32.807 0.60837 9 O1 o E 8 4 3 1.189 124.992 -179.863 -0.40151 10 O2 os M 8 4 3 1.325 111.416 0.150 -0.32203 11 C3 c3 M 10 8 4 1.424 117.547 -179.959 0.04854 12 H4 h1 E 11 10 8 1.082 108.748 -59.631 0.03114 13 H5 h1 E 11 10 8 1.083 109.081 57.843 0.03556 14 C4 c3 M 11 10 8 1.522 108.429 179.212 0.28147 15 H6 hc E 14 11 10 1.088 107.318 56.649 -0.01434 16 C6 c3 3 14 11 10 1.530 111.769 -62.112 -0.24999 17 H10 hc E 16 14 11 1.086 110.642 178.595 0.05514 18 H11 hc E 16 14 11 1.083 111.335 58.450 0.05385 19 H12 hc E 16 14 11 1.087 110.888 -62.006 0.06142 20 C5 c3 M 14 11 10 1.532 109.483 174.103 -0.35408 21 H7 hc E 20 14 11 1.085 110.723 -178.272 0.09032 22 H8 hc E 20 14 11 1.085 111.632 -58.216 0.07319 23 H9 hc E 20 14 11 1.088 111.133 62.259 0.07692 LOOP IMPROPER C2 O1 C1 O2 DONE STOP amyl acetate 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 C2 c3 M 3 2 1 1.540 111.208 180.000 -0.39266 5 H1 hc E 4 3 2 1.079 138.162 32.807 0.10101 6 H2 hc E 4 3 2 1.084 93.702 158.867 0.10985 7 H3 hc E 4 3 2 1.084 93.703 -93.180 0.10994 8 C1 c M 4 3 2 1.505 28.568 32.807 0.61234 9 O1 o E 8 4 3 1.188 124.996 179.974 -0.40950 10 O2 os M 8 4 3 1.325 111.418 -0.017 -0.36213 11 C3 c3 M 10 8 4 1.424 117.529 179.982 0.27811 12 H4 h1 E 11 10 8 1.082 109.028 -58.698 -0.01613 13 H5 h1 E 11 10 8 1.083 109.007 58.742 -0.01624 14 C4 c3 M 11 10 8 1.517 107.642 -179.995 -0.06585 15 H6 hc E 14 11 10 1.086 108.840 -57.971 0.01931 16 H7 hc E 14 11 10 1.086 108.830 58.001 0.01920 17 C5 c3 M 14 11 10 1.530 112.112 -179.990 -0.03092 18 H8 hc E 17 14 11 1.088 109.537 -58.137 -0.00190 19 H9 hc E 17 14 11 1.089 109.554 58.078 -0.00175 20 C6 c3 M 17 14 11 1.530 112.915 -179.998 0.21140 21 H10 hc E 20 17 14 1.088 109.261 -57.949 -0.04185 22 H11 hc E 20 17 14 1.088 109.266 57.941 -0.04176 23 C7 c3 M 20 17 14 1.528 112.922 179.978 -0.21196 24 H12 hc E 23 20 17 1.086 111.214 -179.997 0.04372 25 H13 hc E 23 20 17 1.086 111.194 -59.995 0.04389 26 H14 hc E 23 20 17 1.086 111.173 59.997 0.04388 LOOP IMPROPER C2 O1 C1 O2 DONE STOP isoamyl acetate 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 C2 c3 M 3 2 1 1.540 111.208 180.000 -0.37279 5 H1 hc E 4 3 2 1.079 138.162 32.807 0.09680 6 H2 hc E 4 3 2 1.084 93.702 158.867 0.10373 7 H3 hc E 4 3 2 1.084 93.703 -93.180 0.10560 8 C1 c M 4 3 2 1.505 28.568 32.807 0.59735 9 O1 o E 8 4 3 1.189 124.942 -179.570 -0.40654 10 O2 os M 8 4 3 1.325 111.432 0.357 -0.34205 11 C3 c3 M 10 8 4 1.425 117.472 179.975 0.23788 12 H4 h1 E 11 10 8 1.080 108.643 -57.602 0.00607 13 H5 h1 E 11 10 8 1.083 108.952 59.739 -0.00687 14 C4 c3 M 11 10 8 1.519 107.114 -179.486 -0.17586 15 H6 hc E 14 11 10 1.086 107.849 -53.284 0.04761 16 H7 hc E 14 11 10 1.088 108.993 62.087 0.04875 17 C5 c3 M 14 11 10 1.537 114.135 -174.820 0.27997 18 H8 hc E 17 14 11 1.089 107.907 55.586 -0.02279 19 C7 c3 3 17 14 11 1.533 112.666 -63.466 -0.28175 20 H12 hc E 19 17 14 1.086 110.630 -177.814 0.06763 21 H13 hc E 19 17 14 1.085 112.285 62.339 0.04692 22 H14 hc E 19 17 14 1.087 110.899 -58.411 0.06982 23 C6 c3 M 17 14 11 1.531 110.024 172.894 -0.30592 24 H9 hc E 23 17 14 1.086 111.045 -177.681 0.07279 25 H10 hc E 23 17 14 1.085 111.355 -57.485 0.06456 26 H11 hc E 23 17 14 1.087 110.931 62.551 0.06910 LOOP IMPROPER C2 O1 C1 O2 DONE STOP hexyl acetate 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 C2 c3 M 3 2 1 1.540 111.208 180.000 -0.40003 5 H1 hc E 4 3 2 1.080 138.198 32.807 0.10145 6 H2 hc E 4 3 2 1.084 93.755 158.867 0.11209 7 H3 hc E 4 3 2 1.084 93.755 -93.180 0.11212 8 C1 c M 4 3 2 1.504 28.586 32.807 0.62436 9 O1 o E 8 4 3 1.188 124.963 179.924 -0.41096 10 O2 os M 8 4 3 1.325 111.418 0.022 -0.37298 11 C3 c3 M 10 8 4 1.424 117.547 179.987 0.24130 12 H4 h1 E 11 10 8 1.082 108.979 -58.720 -0.00925 13 H5 h1 E 11 10 8 1.083 109.007 58.701 -0.00952 14 C4 c3 M 11 10 8 1.517 107.642 179.964 0.03912 15 H6 hc E 14 11 10 1.086 108.879 -58.008 0.00056 16 H7 hc E 14 11 10 1.087 108.850 57.992 0.00047 17 C5 c3 M 14 11 10 1.530 112.122 179.954 -0.08479 18 H8 hc E 17 14 11 1.088 109.489 -58.019 0.00192 19 H9 hc E 17 14 11 1.088 109.455 58.091 0.00222 20 C6 c3 M 17 14 11 1.530 112.897 -179.999 0.08960 21 H10 hc E 20 17 14 1.089 109.281 -57.910 -0.02375 22 H11 hc E 20 17 14 1.088 109.281 58.005 -0.02356 23 C7 c3 M 20 17 14 1.530 113.238 -179.984 0.14717 24 H12 hc E 23 20 17 1.087 109.341 -57.996 -0.02830 25 H13 hc E 23 20 17 1.087 109.290 58.000 -0.02825 26 C8 c3 M 23 20 17 1.529 112.959 -179.980 -0.22437 27 H14 hc E 26 23 20 1.086 111.208 -179.942 0.05220 28 H15 hc E 26 23 20 1.086 111.136 -59.937 0.04561 29 H16 hc E 26 23 20 1.086 111.196 59.954 0.04558 LOOP IMPROPER C2 O1 C1 O2 DONE STOP methyl propionae 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 C3 c3 M 3 2 1 1.540 111.208 180.000 -0.07099 5 H3 hc E 4 3 2 1.085 152.047 -148.186 0.03499 6 H4 hc E 4 3 2 1.083 43.702 -144.080 0.01735 7 H5 hc E 4 3 2 1.083 86.665 -23.957 0.01733 8 C2 c3 M 4 3 2 1.524 84.691 87.583 -0.08254 9 H1 hc E 8 4 3 1.086 111.409 -145.424 0.03113 10 H2 hc E 8 4 3 1.086 111.373 96.592 0.03125 11 C1 c M 8 4 3 1.509 113.059 -24.397 0.54666 12 O1 o E 11 8 4 1.188 125.413 0.017 -0.38426 13 O2 os M 11 8 4 1.326 111.292 179.952 -0.30413 14 C4 c3 M 13 11 8 1.416 116.968 -179.979 0.04424 15 H6 h1 E 14 13 11 1.079 105.876 179.988 0.05217 16 H7 h1 E 14 13 11 1.081 110.645 -60.571 0.03335 17 H8 h1 E 14 13 11 1.081 110.630 60.572 0.03345 LOOP IMPROPER C2 O1 C1 O2 DONE STOP ethyl propionate 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 C3 c3 M 3 2 1 1.540 111.208 180.000 -0.12886 5 H3 hc E 4 3 2 1.085 152.071 -148.186 0.04510 6 H4 hc E 4 3 2 1.083 43.761 -144.018 0.03344 7 H5 hc E 4 3 2 1.083 86.614 -24.006 0.03345 8 C2 c3 M 4 3 2 1.523 84.650 87.581 -0.05719 9 H1 hc E 8 4 3 1.086 111.377 -145.433 0.03227 10 H2 hc E 8 4 3 1.086 111.360 96.663 0.03228 11 C1 c M 8 4 3 1.510 113.087 -24.387 0.55602 12 O1 o E 11 8 4 1.189 125.281 -0.009 -0.40079 13 O2 os M 11 8 4 1.325 111.302 -179.989 -0.38719 14 C4 c3 M 13 11 8 1.424 117.509 -179.995 0.34872 15 H6 h1 E 14 13 11 1.082 109.050 -58.789 -0.02527 16 H7 h1 E 14 13 11 1.082 109.066 58.754 -0.02528 17 C5 c3 M 14 13 11 1.514 107.435 179.987 -0.24730 18 H8 hc E 17 14 13 1.086 109.902 179.963 0.04903 19 H9 hc E 17 14 13 1.084 110.788 -60.184 0.07079 20 H10 hc E 17 14 13 1.084 110.783 60.177 0.07079 LOOP IMPROPER C2 O1 C1 O2 DONE STOP propyl propionate 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 C3 c3 M 3 2 1 1.540 111.208 180.000 -0.14284 5 H3 hc E 4 3 2 1.085 152.047 -148.186 0.05079 6 H4 hc E 4 3 2 1.083 43.724 -144.018 0.03708 7 H5 hc E 4 3 2 1.083 86.614 -24.006 0.03715 8 C2 c3 M 4 3 2 1.523 84.650 87.581 -0.08825 9 H1 hc E 8 4 3 1.086 111.377 -145.433 0.04288 10 H2 hc E 8 4 3 1.086 111.360 96.663 0.04285 11 C1 c M 8 4 3 1.510 113.087 -24.387 0.60482 12 O1 o E 11 8 4 1.189 125.255 -0.033 -0.40779 13 O2 os M 11 8 4 1.325 111.302 -179.989 -0.44521 14 C4 c3 M 13 11 8 1.423 117.619 -179.991 0.31134 15 H6 h1 E 14 13 11 1.083 109.038 -58.749 -0.02515 16 H7 h1 E 14 13 11 1.083 109.105 58.752 -0.02503 17 C5 c3 M 14 13 11 1.517 107.724 179.994 0.08019 18 H8 hc E 17 14 13 1.086 108.844 -58.066 0.00245 19 H9 hc E 17 14 13 1.086 108.853 58.047 0.00240 20 C6 c3 M 17 14 13 1.529 111.864 179.974 -0.25925 21 H10 hc E 20 17 14 1.084 110.749 179.978 0.07197 22 H11 hc E 20 17 14 1.086 111.343 -60.180 0.05480 23 H12 hc E 20 17 14 1.086 111.332 60.177 0.05479 LOOP IMPROPER C2 O1 C1 O2 DONE STOP isopropyl propionate 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 C3 c3 M 3 2 1 1.540 111.208 180.000 -0.15534 5 H3 hc E 4 3 2 1.085 152.031 -148.341 0.04883 6 H4 hc E 4 3 2 1.083 43.716 -143.911 0.03899 7 H5 hc E 4 3 2 1.083 86.719 -24.006 0.03898 8 C2 c3 M 4 3 2 1.523 84.575 87.581 -0.02697 9 H1 hc E 8 4 3 1.086 111.306 -145.403 0.03095 10 H2 hc E 8 4 3 1.086 111.366 96.755 0.02892 11 C1 c M 8 4 3 1.511 113.150 -24.437 0.52260 12 O1 o E 11 8 4 1.190 124.959 -0.217 -0.38682 13 O2 os M 11 8 4 1.325 111.081 179.642 -0.40429 14 C4 c3 M 13 11 8 1.434 119.140 -179.677 0.48390 15 H6 h1 E 14 13 11 1.080 107.920 36.385 -0.03067 16 C6 c3 3 14 13 11 1.520 109.734 -83.165 -0.34628 17 H10 hc E 16 14 13 1.086 110.137 -178.734 0.07600 18 H11 hc E 16 14 13 1.082 110.809 61.713 0.08478 19 H12 hc E 16 14 13 1.085 110.470 -59.111 0.09042 20 C5 c3 M 14 13 11 1.519 105.982 154.489 -0.35154 21 H7 hc E 20 14 13 1.085 110.202 -178.756 0.07730 22 H8 hc E 20 14 13 1.084 110.648 -58.854 0.08568 23 H9 hc E 20 14 13 1.085 110.683 61.200 0.09456 LOOP IMPROPER C2 O1 C1 O2 DONE STOP amyl propionate 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 C3 c3 M 3 2 1 1.540 111.208 180.000 -0.13884 5 H3 hc E 4 3 2 1.085 152.047 -148.186 0.04854 6 H4 hc E 4 3 2 1.083 43.724 -144.018 0.03622 7 H5 hc E 4 3 2 1.083 86.614 -24.006 0.03621 8 C2 c3 M 4 3 2 1.523 84.613 87.581 -0.07335 9 H1 hc E 8 4 3 1.086 111.325 -145.474 0.03803 10 H2 hc E 8 4 3 1.086 111.356 96.678 0.03809 11 C1 c M 8 4 3 1.510 113.121 -24.393 0.58409 12 O1 o E 11 8 4 1.189 125.216 -0.016 -0.40628 13 O2 os M 11 8 4 1.325 111.302 -179.973 -0.42719 14 C4 c3 M 13 11 8 1.423 117.604 -179.973 0.36179 15 H6 h1 E 14 13 11 1.083 108.987 -58.794 -0.03573 16 H7 h1 E 14 13 11 1.082 109.034 58.712 -0.03558 17 C5 c3 M 14 13 11 1.517 107.626 179.987 -0.07056 18 H8 hc E 17 14 13 1.086 108.843 -58.046 0.02166 19 H9 hc E 17 14 13 1.086 108.834 58.020 0.02161 20 C6 c3 M 17 14 13 1.531 112.084 179.960 -0.06325 21 H10 hc E 20 17 14 1.088 109.553 -58.076 0.00428 22 H11 hc E 20 17 14 1.089 109.504 58.133 0.00433 23 C7 c3 M 20 17 14 1.530 112.876 179.995 0.22357 24 H12 hc E 23 20 17 1.088 109.309 -57.999 -0.04373 25 H13 hc E 23 20 17 1.087 109.321 57.984 -0.04350 26 C8 c3 M 23 20 17 1.529 112.915 -179.996 -0.21072 27 H14 hc E 26 23 20 1.085 111.216 179.991 0.04204 28 H15 hc E 26 23 20 1.086 111.145 -59.925 0.04410 29 H16 hc E 26 23 20 1.087 111.104 59.979 0.04415 LOOP IMPROPER C2 O1 C1 O2 DONE STOP methyl butyrate 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 C4 c3 M 3 2 1 1.540 111.208 180.000 -0.19543 5 H5 hc E 4 3 2 1.085 94.598 -92.066 0.03167 6 H6 hc E 4 3 2 1.087 140.122 32.755 0.04484 7 H7 hc E 4 3 2 1.087 95.916 159.587 0.04472 8 C3 c3 M 4 3 2 1.528 28.775 34.641 0.30413 9 H3 hc E 8 4 3 1.085 109.909 -0.532 -0.05399 10 H4 hc E 8 4 3 1.085 109.983 -117.019 -0.05413 11 C2 c3 M 8 4 3 1.526 112.061 121.170 -0.34537 12 H1 hc E 11 8 4 1.086 111.178 58.874 0.07747 13 H2 hc E 11 8 4 1.086 111.218 -58.790 0.07753 14 C1 c M 11 8 4 1.509 113.408 -179.974 0.60350 15 O1 o E 14 11 8 1.189 125.490 0.027 -0.40134 16 O2 os M 14 11 8 1.326 111.292 179.992 -0.28122 17 C5 c3 M 16 14 11 1.415 117.019 -179.998 0.00147 18 H8 h1 E 17 16 14 1.079 105.880 -179.985 0.06031 19 H9 h1 E 17 16 14 1.081 110.634 -60.542 0.04287 20 H10 h1 E 17 16 14 1.080 110.618 60.612 0.04296 LOOP IMPROPER C2 O1 C1 O2 DONE STOP ethyl butyrate 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 C4 c3 M 3 2 1 1.540 111.208 180.000 -0.20503 5 H5 hc E 4 3 2 1.085 94.651 -92.066 0.03873 6 H6 hc E 4 3 2 1.087 140.088 32.711 0.04732 7 H7 hc E 4 3 2 1.087 95.968 159.587 0.04721 8 C3 c3 M 4 3 2 1.528 28.711 34.621 0.24976 9 H3 hc E 8 4 3 1.084 109.938 -0.546 -0.03847 10 H4 hc E 8 4 3 1.085 109.915 -117.082 -0.03850 11 C2 c3 M 8 4 3 1.526 112.035 121.210 -0.29599 12 H1 hc E 11 8 4 1.086 111.199 58.794 0.07371 13 H2 hc E 11 8 4 1.087 111.173 -58.804 0.07366 14 C1 c M 11 8 4 1.510 113.413 179.990 0.59580 15 O1 o E 14 11 8 1.189 125.385 0.001 -0.41554 16 O2 os M 14 11 8 1.326 111.260 -179.985 -0.35660 17 C5 c3 M 16 14 11 1.424 117.504 -179.993 0.30578 18 H8 h1 E 17 16 14 1.081 109.026 -58.780 -0.01521 19 H9 h1 E 17 16 14 1.081 108.984 58.763 -0.01520 20 C6 c3 M 17 16 14 1.513 107.418 179.948 -0.24138 21 H10 hc E 20 17 16 1.085 109.916 179.939 0.05138 22 H11 hc E 20 17 16 1.084 110.835 -60.136 0.06931 23 H12 hc E 20 17 16 1.085 110.783 60.171 0.06925 LOOP IMPROPER C2 O1 C1 O2 DONE STOP propyl butyrate 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 C4 c3 M 3 2 1 1.540 111.208 180.000 -0.19172 5 H5 hc E 4 3 2 1.085 94.651 -92.066 0.03642 6 H6 hc E 4 3 2 1.087 140.088 32.711 0.04454 7 H7 hc E 4 3 2 1.087 95.968 159.587 0.04442 8 C3 c3 M 4 3 2 1.528 28.711 34.621 0.24049 9 H3 hc E 8 4 3 1.084 109.938 -0.546 -0.03603 10 H4 hc E 8 4 3 1.085 109.915 -117.082 -0.03608 11 C2 c3 M 8 4 3 1.526 112.035 121.210 -0.33407 12 H1 hc E 11 8 4 1.086 111.199 58.794 0.08561 13 H2 hc E 11 8 4 1.087 111.173 -58.804 0.08560 14 C1 c M 11 8 4 1.510 113.413 179.990 0.64701 15 O1 o E 14 11 8 1.189 125.346 0.001 -0.42235 16 O2 os M 14 11 8 1.326 111.242 179.973 -0.40984 17 C5 c3 M 16 14 11 1.423 117.552 179.964 0.25163 18 H8 h1 E 17 16 14 1.082 109.142 -58.697 -0.01148 19 H9 h1 E 17 16 14 1.083 109.078 58.804 -0.01125 20 C6 c3 M 17 16 14 1.517 107.634 -179.978 0.08871 21 H10 hc E 20 17 16 1.086 108.892 -58.050 0.00094 22 H11 hc E 20 17 16 1.085 108.915 58.096 0.00095 23 C7 c3 M 20 17 16 1.529 111.821 -179.951 -0.24585 24 H12 hc E 23 20 17 1.085 110.795 179.981 0.06741 25 H13 hc E 23 20 17 1.086 111.367 -60.194 0.05251 26 H14 hc E 23 20 17 1.086 111.373 60.190 0.05244 LOOP IMPROPER C2 O1 C1 O2 DONE STOP methyl pentanoate 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 C5 c3 M 3 2 1 1.540 111.208 180.000 -0.28425 5 H7 hc E 4 3 2 1.085 151.848 -147.520 0.06847 6 H8 hc E 4 3 2 1.086 44.092 -143.828 0.06001 7 H9 hc E 4 3 2 1.086 86.940 -24.273 0.06004 8 C4 c3 M 4 3 2 1.529 84.068 87.286 0.14074 9 H5 hc E 8 4 3 1.088 109.301 -146.527 -0.01973 10 H6 hc E 8 4 3 1.089 109.258 97.595 -0.01984 11 C3 c3 M 8 4 3 1.529 112.703 -24.428 0.20886 12 H3 hc E 11 8 4 1.085 109.824 58.189 -0.03743 13 H4 hc E 11 8 4 1.085 109.836 -58.226 -0.03758 14 C2 c3 M 11 8 4 1.526 112.329 179.965 -0.41897 15 H1 hc E 14 11 8 1.087 111.256 58.850 0.08833 16 H2 hc E 14 11 8 1.087 111.270 -58.826 0.08839 17 C1 c M 14 11 8 1.510 113.410 -179.994 0.65344 18 O1 o E 17 14 11 1.188 125.557 0.034 -0.40888 19 O2 os M 17 14 11 1.327 111.247 -179.987 -0.28122 20 C6 c3 M 19 17 14 1.416 116.975 -179.994 -0.01549 21 H10 h1 E 20 19 17 1.078 105.841 179.947 0.06580 22 H11 h1 E 20 19 17 1.080 110.613 -60.552 0.04463 23 H12 h1 E 20 19 17 1.081 110.631 60.554 0.04469 LOOP IMPROPER C2 O1 C1 O2 DONE STOP ethyl pentanoate 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 C5 c3 M 3 2 1 1.540 111.208 180.000 -0.25927 5 H7 hc E 4 3 2 1.086 151.823 -147.426 0.06231 6 H8 hc E 4 3 2 1.086 44.114 -143.767 0.05491 7 H9 hc E 4 3 2 1.086 86.886 -24.343 0.05492 8 C4 c3 M 4 3 2 1.528 84.064 87.322 0.13683 9 H5 hc E 8 4 3 1.088 109.338 -146.442 -0.01890 10 H6 hc E 8 4 3 1.088 109.361 97.615 -0.01901 11 C3 c3 M 8 4 3 1.529 112.682 -24.422 0.14136 12 H3 hc E 11 8 4 1.085 109.852 58.141 -0.01974 13 H4 hc E 11 8 4 1.086 109.805 -58.156 -0.01984 14 C2 c3 M 11 8 4 1.526 112.369 -179.977 -0.35905 15 H1 hc E 14 11 8 1.087 111.247 58.806 0.08257 16 H2 hc E 14 11 8 1.087 111.228 -58.838 0.08263 17 C1 c M 14 11 8 1.510 113.459 179.990 0.64292 18 O1 o E 17 14 11 1.190 125.377 -0.011 -0.42172 19 O2 os M 17 14 11 1.326 111.289 179.973 -0.35760 20 C6 c3 M 19 17 14 1.424 117.538 180.000 0.29346 21 H10 h1 E 20 19 17 1.082 109.046 -58.771 -0.01561 22 H11 h1 E 20 19 17 1.082 109.006 58.764 -0.01563 23 C7 c3 M 20 19 17 1.514 107.385 179.992 -0.22391 24 H12 hc E 23 20 19 1.086 109.868 -179.969 0.04839 25 H13 hc E 23 20 19 1.084 110.876 -60.201 0.06501 26 H14 hc E 23 20 19 1.084 110.832 60.251 0.06496 LOOP IMPROPER C2 O1 C1 O2 DONE STOP methyl hexanonate 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 C6 c3 M 3 2 1 1.540 111.208 180.000 -0.16313 5 H9 hc E 4 3 2 1.085 94.651 -92.119 0.04200 6 H10 hc E 4 3 2 1.086 140.066 32.824 0.03225 7 H11 hc E 4 3 2 1.087 95.862 159.537 0.03223 8 C5 c3 M 4 3 2 1.528 28.871 35.177 0.08307 9 H7 hc E 8 4 3 1.088 109.418 -0.346 -0.01585 10 H8 hc E 8 4 3 1.089 109.362 -116.345 -0.01583 11 C4 c3 M 8 4 3 1.530 113.004 121.727 0.02516 12 H5 hc E 11 8 4 1.088 109.203 57.782 -0.00286 13 H6 hc E 11 8 4 1.089 109.119 -57.919 -0.00286 14 C3 c3 M 11 8 4 1.529 112.990 179.980 0.14217 15 H3 hc E 14 11 8 1.086 109.896 58.179 -0.03154 16 H4 hc E 14 11 8 1.085 109.894 -58.240 -0.03152 17 C2 c3 M 14 11 8 1.526 112.283 179.951 -0.30484 18 H1 hc E 17 14 11 1.087 111.256 58.833 0.06702 19 H2 hc E 17 14 11 1.087 111.270 -58.843 0.06708 20 C1 c M 17 14 11 1.510 113.410 179.989 0.62433 21 O1 o E 20 17 14 1.188 125.569 -0.020 -0.40268 22 O2 os M 20 17 14 1.327 111.247 -179.987 -0.29110 23 C7 c3 M 22 20 17 1.416 116.975 -179.994 0.00313 24 H12 h1 E 23 22 20 1.079 105.869 179.998 0.06201 25 H13 h1 E 23 22 20 1.081 110.616 -60.570 0.04087 26 H14 h1 E 23 22 20 1.080 110.600 60.560 0.04089 LOOP IMPROPER C2 O1 C1 O2 DONE STOP ethyl heptanoate 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 C7 c3 M 3 2 1 1.540 111.208 180.000 -0.20112 5 H11 hc E 4 3 2 1.086 151.823 -147.426 0.04153 6 H12 hc E 4 3 2 1.087 44.167 -143.750 0.04137 7 H13 hc E 4 3 2 1.086 86.887 -24.392 0.04131 8 C6 c3 M 4 3 2 1.528 84.027 87.322 0.19315 9 H9 hc E 8 4 3 1.088 109.327 -146.418 -0.03821 10 H10 hc E 8 4 3 1.088 109.364 97.573 -0.03826 11 C5 c3 M 8 4 3 1.530 112.982 -24.408 -0.05632 12 H7 hc E 11 8 4 1.088 109.266 57.910 0.00518 13 H8 hc E 11 8 4 1.089 109.257 -57.895 0.00529 14 C4 c3 M 11 8 4 1.530 113.276 -179.969 -0.01177 15 H5 hc E 14 11 8 1.089 109.216 57.895 -0.00178 16 H6 hc E 14 11 8 1.089 109.224 -57.889 -0.00159 17 C3 c3 M 14 11 8 1.530 112.925 179.959 0.19433 18 H3 hc E 17 14 11 1.085 109.871 58.243 -0.03448 19 H4 hc E 17 14 11 1.085 109.889 -58.231 -0.03435 20 C2 c3 M 17 14 11 1.526 112.268 179.971 -0.31383 21 H1 hc E 20 17 14 1.087 111.226 58.852 0.07415 22 H2 hc E 20 17 14 1.087 111.258 -58.746 0.07413 23 C1 c M 20 17 14 1.510 113.444 -179.991 0.61893 24 O1 o E 23 20 17 1.189 125.415 0.027 -0.41907 25 O2 os M 23 20 17 1.326 111.250 -179.970 -0.36009 26 C8 c3 M 25 23 20 1.424 117.498 -179.998 0.30254 27 H14 h1 E 26 25 23 1.082 109.046 -58.791 -0.01597 28 H15 h1 E 26 25 23 1.081 109.034 58.788 -0.01609 29 C9 c3 M 26 25 23 1.514 107.439 179.992 -0.23367 30 H16 hc E 29 26 25 1.085 109.886 179.957 0.04982 31 H17 hc E 29 26 25 1.084 110.786 -60.131 0.06750 32 H18 hc E 29 26 25 1.085 110.761 60.185 0.06737 LOOP IMPROPER C2 O1 C1 O2 DONE STOP methyl octanoate 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 C8 c3 M 3 2 1 1.540 111.208 180.000 -0.22947 5 H13 hc E 4 3 2 1.085 94.651 -92.119 0.05151 6 H14 hc E 4 3 2 1.086 139.998 32.780 0.04582 7 H15 hc E 4 3 2 1.086 95.867 159.518 0.04584 8 C7 c3 M 4 3 2 1.529 28.879 35.132 0.16657 9 H11 hc E 8 4 3 1.088 109.320 -0.390 -0.03256 10 H12 hc E 8 4 3 1.088 109.310 -116.342 -0.03251 11 C6 c3 M 8 4 3 1.530 113.009 121.626 0.08409 12 H9 hc E 11 8 4 1.089 109.193 57.868 -0.02321 13 H10 hc E 11 8 4 1.089 109.219 -57.850 -0.02305 14 C5 c3 M 11 8 4 1.529 113.280 179.966 -0.14608 15 H7 hc E 14 11 8 1.088 109.298 57.980 0.01487 16 H8 hc E 14 11 8 1.088 109.338 -57.933 0.01518 17 C4 c3 M 14 11 8 1.530 113.246 -179.983 0.11402 18 H5 hc E 17 14 11 1.089 109.272 57.897 -0.02322 19 H6 hc E 17 14 11 1.090 109.252 -57.838 -0.02314 20 C3 c3 M 17 14 11 1.529 112.975 -179.966 0.21344 21 H3 hc E 20 17 14 1.085 109.861 58.216 -0.04137 22 H4 hc E 20 17 14 1.085 109.894 -58.203 -0.04146 23 C2 c3 M 20 17 14 1.526 112.283 179.988 -0.40509 24 H1 hc E 23 20 17 1.087 111.256 58.833 0.08577 25 H2 hc E 23 20 17 1.087 111.270 -58.843 0.08574 26 C1 c M 23 20 17 1.510 113.410 179.989 0.64839 27 O1 o E 26 23 20 1.189 125.595 0.005 -0.40815 28 O2 os M 26 23 20 1.327 111.247 -179.987 -0.28292 29 C9 c3 M 28 26 23 1.416 116.975 -179.994 -0.01230 30 H16 h1 E 29 28 26 1.079 105.869 179.998 0.06504 31 H17 h1 E 29 28 26 1.081 110.616 -60.570 0.04415 32 H18 h1 E 29 28 26 1.080 110.600 60.560 0.04408 LOOP IMPROPER C2 O1 C1 O2 DONE STOP methyl benzoate 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 C8 c3 M 3 2 1 1.540 111.208 180.000 -0.07020 5 H6 h1 E 4 3 2 1.079 48.194 -0.000 0.07186 6 H7 h1 E 4 3 2 1.080 83.568 -124.830 0.06110 7 H8 h1 E 4 3 2 1.080 83.515 124.830 0.06113 8 O2 os M 4 3 2 1.417 153.959 0.092 -0.19968 9 C1 c M 8 4 3 1.324 116.847 179.938 0.49035 10 O1 o E 9 8 4 1.191 122.972 -0.045 -0.36491 11 C2 ca M 9 8 4 1.490 113.071 179.955 -0.12124 12 C3 ca M 11 9 8 1.390 117.968 -180.000 -0.02641 13 H1 ha E 12 11 9 1.074 119.065 0.000 0.06669 14 C4 ca M 12 11 9 1.383 120.071 180.000 -0.08492 15 H2 ha E 14 12 11 1.076 119.970 -180.000 0.08478 16 C5 ca M 14 12 11 1.387 119.904 0.000 -0.08009 17 H3 ha E 16 14 12 1.074 119.924 -180.000 0.08618 18 C6 ca M 16 14 12 1.386 120.170 0.000 -0.06637 19 H4 ha E 18 16 14 1.075 120.068 -180.000 0.08118 20 C7 ca M 18 16 14 1.383 120.037 0.000 -0.05638 21 H5 ha E 20 18 16 1.073 120.307 -180.000 0.06692 LOOP C7 C2 IMPROPER C2 O1 C1 O2 C1 C3 C2 C7 C2 C4 C3 H1 C3 C5 C4 H2 C4 C6 C5 H3 C5 C7 C6 H4 C2 C6 C7 H5 DONE STOP methylamine 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 N1 n3 M 3 2 1 1.540 111.208 180.000 -0.63038 5 H1 hn E 4 3 2 1.001 73.164 59.528 0.23441 6 H2 hn E 4 3 2 1.002 180.000 90.000 0.23405 7 C1 c3 M 4 3 2 1.453 69.370 -180.000 0.23805 8 H3 h1 E 7 4 3 1.084 109.230 117.734 -0.01167 9 H4 h1 E 7 4 3 1.083 109.201 0.504 -0.01181 10 H5 h1 E 7 4 3 1.091 114.771 -120.898 -0.05264 LOOP IMPROPER DONE STOP ethylamine 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 N1 n3 M 3 2 1 1.540 111.208 180.000 -0.64763 5 H1 hn E 4 3 2 1.001 73.167 59.395 0.22978 6 H2 hn E 4 3 2 1.003 180.000 90.000 0.23286 7 C1 c3 M 4 3 2 1.456 69.499 -180.000 0.32795 8 H3 h1 E 7 4 3 1.085 107.648 -4.271 -0.01294 9 H4 h1 E 7 4 3 1.092 113.123 -121.976 -0.06318 10 C2 c3 M 7 4 3 1.523 110.408 115.047 -0.21673 11 H5 hc E 10 7 4 1.085 110.974 -178.245 0.03354 12 H6 hc E 10 7 4 1.087 110.955 62.022 0.06193 13 H7 hc E 10 7 4 1.084 110.305 -57.636 0.05443 LOOP IMPROPER DONE STOP propylamine 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 N1 n3 M 3 2 1 1.540 111.208 180.000 -0.68089 5 H1 hn E 4 3 2 1.001 73.167 59.395 0.24974 6 H2 hn E 4 3 2 1.002 180.000 90.000 0.23491 7 C1 c3 M 4 3 2 1.455 69.485 -180.000 0.24376 8 H3 h1 E 7 4 3 1.086 107.741 -5.323 -0.00036 9 H4 h1 E 7 4 3 1.093 113.207 -122.960 -0.05226 10 C2 c3 M 7 4 3 1.525 110.662 113.954 0.11695 11 H5 hc E 10 7 4 1.089 109.070 59.346 -0.00710 12 H6 hc E 10 7 4 1.085 108.489 -56.230 -0.01365 13 C3 c3 M 10 7 4 1.528 112.854 -178.846 -0.26060 14 H7 hc E 13 10 7 1.085 111.132 179.971 0.06549 15 H8 hc E 13 10 7 1.087 111.167 60.141 0.04970 16 H9 hc E 13 10 7 1.086 111.446 -59.989 0.05430 LOOP IMPROPER DONE STOP butylamine 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 N1 n3 M 3 2 1 1.540 111.208 180.000 -0.66163 5 H1 hn E 4 3 2 1.002 73.236 59.425 0.24387 6 H2 hn E 4 3 2 1.002 180.000 90.000 0.23303 7 C1 c3 M 4 3 2 1.455 69.485 -180.000 0.25146 8 H3 h1 E 7 4 3 1.086 107.695 -5.101 -0.00314 9 H4 h1 E 7 4 3 1.093 113.154 -122.699 -0.05623 10 C2 c3 M 7 4 3 1.526 110.644 114.218 -0.04258 11 H5 hc E 10 7 4 1.090 109.059 59.351 0.02055 12 H6 hc E 10 7 4 1.086 108.403 -56.150 0.01102 13 C3 c3 M 10 7 4 1.529 113.239 -178.731 0.10534 14 H7 hc E 13 10 7 1.088 109.325 58.029 -0.03025 15 H8 hc E 13 10 7 1.088 109.555 -57.996 -0.02356 16 C4 c3 M 13 10 7 1.528 112.882 179.939 -0.12079 17 H9 hc E 16 13 10 1.085 111.215 -179.900 0.02985 18 H10 hc E 16 13 10 1.086 111.155 60.103 0.01887 19 H11 hc E 16 13 10 1.086 111.117 -59.789 0.02419 LOOP IMPROPER DONE STOP pentylamine 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 N1 n3 M 3 2 1 1.540 111.208 180.000 -0.66908 5 H1 hn E 4 3 2 1.002 73.236 59.425 0.24051 6 H2 hn E 4 3 2 1.002 180.000 90.000 0.23400 7 C1 c3 M 4 3 2 1.455 69.485 -180.000 0.29131 8 H3 h1 E 7 4 3 1.086 107.693 -5.156 -0.00999 9 H4 h1 E 7 4 3 1.093 113.144 -122.775 -0.06432 10 C2 c3 M 7 4 3 1.525 110.613 114.205 -0.01478 11 H5 hc E 10 7 4 1.090 109.064 59.367 0.00882 12 H6 hc E 10 7 4 1.087 108.376 -56.172 0.00029 13 C3 c3 M 10 7 4 1.530 113.163 -178.728 -0.06741 14 H7 hc E 13 10 7 1.089 109.353 58.060 -0.00395 15 H8 hc E 13 10 7 1.089 109.550 -58.042 0.00404 16 C4 c3 M 13 10 7 1.530 113.166 179.943 0.22888 17 H9 hc E 16 13 10 1.087 109.313 58.083 -0.05087 18 H10 hc E 16 13 10 1.088 109.267 -57.832 -0.04597 19 C5 c3 M 16 13 10 1.528 112.992 -179.872 -0.20088 20 H11 hc E 19 16 13 1.085 111.236 179.981 0.03818 21 H12 hc E 19 16 13 1.087 111.119 59.985 0.04120 22 H13 hc E 19 16 13 1.086 111.189 -59.892 0.04002 LOOP IMPROPER DONE STOP hexylamine 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 N1 n3 M 3 2 1 1.540 111.208 180.000 -0.67662 5 H1 hn E 4 3 2 1.002 73.236 59.425 0.24674 6 H2 hn E 4 3 2 1.002 180.000 90.000 0.23437 7 C1 c3 M 4 3 2 1.455 69.485 -180.000 0.25233 8 H3 h1 E 7 4 3 1.086 107.693 -5.156 -0.00237 9 H4 h1 E 7 4 3 1.093 113.154 -122.699 -0.05665 10 C2 c3 M 7 4 3 1.525 110.613 114.205 0.08618 11 H5 hc E 10 7 4 1.090 109.064 59.367 -0.00889 12 H6 hc E 10 7 4 1.086 108.430 -56.152 -0.01791 13 C3 c3 M 10 7 4 1.530 113.179 -178.762 -0.11924 14 H7 hc E 13 10 7 1.089 109.313 58.019 -0.00138 15 H8 hc E 13 10 7 1.089 109.535 -57.928 0.00733 16 C4 c3 M 13 10 7 1.529 113.193 179.960 0.10978 17 H9 hc E 16 13 10 1.089 109.284 58.060 -0.03378 18 H10 hc E 16 13 10 1.089 109.265 -57.725 -0.02753 19 C5 c3 M 16 13 10 1.530 113.363 -179.815 0.15565 20 H11 hc E 19 16 13 1.088 109.319 57.960 -0.02922 21 H12 hc E 19 16 13 1.087 109.345 -57.928 -0.03167 22 C6 c3 M 19 16 13 1.528 113.022 179.992 -0.23652 23 H13 hc E 22 19 16 1.086 111.242 -179.983 0.05402 24 H14 hc E 22 19 16 1.086 111.155 59.949 0.04878 25 H15 hc E 22 19 16 1.087 111.170 -59.892 0.04658 LOOP IMPROPER DONE STOP dimethylamine 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 C1 c3 M 3 2 1 1.540 111.208 180.000 0.00151 5 H2 h1 E 4 3 2 1.084 109.622 -180.000 0.02809 6 H3 h1 E 4 3 2 1.085 109.428 62.033 0.04947 7 H4 h1 E 4 3 2 1.093 113.844 -58.535 0.01736 8 N1 n3 M 4 3 2 1.447 0.000 -90.000 -0.44025 9 H1 hn E 8 4 3 1.001 109.798 45.000 0.24723 10 C2 c3 M 8 4 3 1.447 113.465 45.000 0.00231 11 H5 h1 E 10 8 4 1.084 109.659 177.941 0.02806 12 H6 h1 E 10 8 4 1.085 109.417 -64.196 0.04904 13 H7 h1 E 10 8 4 1.093 113.887 56.405 0.01718 LOOP IMPROPER DONE STOP diethylamine 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 C2 c3 M 3 2 1 1.540 111.208 180.000 -0.20436 5 H4 hc E 4 3 2 1.085 178.394 -152.593 0.04070 6 H5 hc E 4 3 2 1.087 73.818 -1.043 0.05137 7 H6 hc E 4 3 2 1.084 70.035 -117.672 0.04841 8 C1 c3 M 4 3 2 1.523 69.068 119.810 0.27147 9 H2 h1 E 8 4 3 1.086 109.417 118.870 -0.00843 10 H3 h1 E 8 4 3 1.095 109.688 -124.682 -0.04544 11 N1 n3 M 8 4 3 1.450 110.932 0.000 -0.54441 12 H1 hn E 11 8 4 1.003 109.400 -56.856 0.23636 13 C3 c3 M 11 8 4 1.450 114.186 -179.876 0.27302 14 H7 h1 E 13 11 8 1.085 107.895 -60.313 -0.00878 15 H8 h1 E 13 11 8 1.095 112.381 56.711 -0.04628 16 C4 c3 M 13 11 8 1.523 110.942 179.847 -0.20129 17 H9 hc E 16 13 11 1.085 110.848 178.267 0.03973 18 H10 hc E 16 13 11 1.087 111.069 -62.065 0.05037 19 H11 hc E 16 13 11 1.084 110.414 57.808 0.04756 LOOP IMPROPER DONE STOP dipropylamine 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 C3 c3 M 3 2 1 1.540 111.208 180.000 -0.23840 5 H6 hc E 4 3 2 1.085 109.543 -60.151 0.06159 6 H7 hc E 4 3 2 1.087 110.916 -178.815 0.04523 7 H8 hc E 4 3 2 1.086 113.200 60.020 0.04365 8 C2 c3 M 4 3 2 1.528 1.963 83.418 0.12704 9 H4 hc E 8 4 3 1.089 109.271 -95.178 -0.01770 10 H5 hc E 8 4 3 1.085 110.214 21.588 -0.02329 11 C1 c3 M 8 4 3 1.525 112.754 143.136 0.27654 12 H2 h1 E 11 8 4 1.087 109.272 -59.745 -0.01759 13 H3 h1 E 11 8 4 1.095 109.578 56.511 -0.05328 14 N1 n3 M 11 8 4 1.450 111.178 -178.737 -0.63946 15 H1 hn E 14 11 8 1.003 109.391 -57.464 0.23099 16 C4 c3 M 14 11 8 1.450 114.231 179.560 0.27955 17 H9 h1 E 16 14 11 1.087 107.911 -59.745 -0.01769 18 H10 h1 E 16 14 11 1.096 112.366 57.229 -0.05391 19 C5 c3 M 16 14 11 1.525 111.190 -179.591 0.12465 20 H11 hc E 19 16 14 1.089 109.276 -59.525 -0.01720 21 H12 hc E 19 16 14 1.085 108.553 56.330 -0.02291 22 C6 c3 M 19 16 14 1.528 112.762 178.695 -0.23870 23 H13 hc E 22 19 16 1.086 111.113 -179.998 0.06189 24 H14 hc E 22 19 16 1.086 111.236 -60.093 0.04523 25 H15 hc E 22 19 16 1.087 111.346 59.989 0.04378 LOOP IMPROPER DONE STOP dibutylamine 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 C4 c3 M 3 2 1 1.540 111.208 180.000 -0.13341 5 H8 hc E 4 3 2 1.085 178.505 -137.862 0.02859 6 H9 hc E 4 3 2 1.086 73.305 -1.322 0.02174 7 H10 hc E 4 3 2 1.086 70.865 -117.389 0.02511 8 C3 c3 M 4 3 2 1.528 69.106 119.869 0.16148 9 H6 hc E 8 4 3 1.088 109.322 120.477 -0.04235 10 H7 hc E 8 4 3 1.088 109.297 -123.553 -0.04387 11 C2 c3 M 8 4 3 1.530 112.860 -1.416 -0.01941 12 H4 hc E 11 8 4 1.090 109.121 -58.119 0.00335 13 H5 hc E 11 8 4 1.086 110.026 58.392 -0.00602 14 C1 c3 M 11 8 4 1.525 113.102 -179.982 0.20635 15 H2 h1 E 14 11 8 1.086 109.347 -59.631 -0.00371 16 H3 h1 E 14 11 8 1.095 109.608 56.661 -0.03891 17 N1 n3 M 14 11 8 1.450 111.136 -178.582 -0.54673 18 H1 hn E 17 14 11 1.002 109.407 -57.244 0.22832 19 C5 c3 M 17 14 11 1.450 114.177 179.772 0.20751 20 H11 h1 E 19 17 14 1.086 107.853 -59.946 -0.00346 21 H12 h1 E 19 17 14 1.095 112.300 57.005 -0.03881 22 C6 c3 M 19 17 14 1.525 111.125 -179.781 -0.02251 23 H13 hc E 22 19 17 1.090 109.243 -59.600 0.00382 24 H14 hc E 22 19 17 1.086 108.576 56.138 -0.00523 25 C7 c3 M 22 19 17 1.530 113.138 178.580 0.16308 26 H15 hc E 25 22 19 1.088 109.341 -58.105 -0.04271 27 H16 hc E 25 22 19 1.088 109.480 57.971 -0.04414 28 C8 c3 M 25 22 19 1.527 112.923 -179.999 -0.13361 29 H17 hc E 28 25 22 1.086 111.281 179.899 0.02845 30 H18 hc E 28 25 22 1.087 111.154 -60.027 0.02182 31 H19 hc E 28 25 22 1.087 111.139 59.777 0.02524 LOOP IMPROPER DONE STOP trimethylamine 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.20244 5 H1 h1 E 4 3 2 1.084 139.155 -34.250 0.08592 6 H2 h1 E 4 3 2 1.083 94.288 -158.327 0.08598 7 H3 h1 E 4 3 2 1.095 96.291 92.949 0.07082 8 N1 n3 M 4 3 2 1.446 29.364 -34.250 -0.11850 9 C3 c3 3 8 4 3 1.445 111.981 122.638 -0.20879 10 H7 h1 E 9 8 4 1.083 109.861 175.938 0.08773 11 H8 h1 E 9 8 4 1.084 109.820 57.365 0.08759 12 H9 h1 E 9 8 4 1.096 112.987 -63.265 0.07223 13 C2 c3 M 8 4 3 1.445 111.944 -4.021 -0.20568 14 H4 h1 E 13 8 4 1.084 109.842 -175.955 0.08704 15 H5 h1 E 13 8 4 1.084 109.825 -57.366 0.08686 16 H6 h1 E 13 8 4 1.096 113.019 63.354 0.07125 LOOP IMPROPER DONE STOP triethylamine 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 C2 c3 M 3 2 1 1.540 111.208 180.000 -0.26993 5 H3 hc E 4 3 2 1.086 152.674 148.031 0.05310 6 H4 hc E 4 3 2 1.085 45.318 141.050 0.07624 7 H5 hc E 4 3 2 1.084 86.880 21.919 0.06626 8 C1 c3 M 4 3 2 1.526 83.641 -88.753 0.26123 9 H1 h1 E 8 4 3 1.083 108.015 145.462 -0.00023 10 H2 h1 E 8 4 3 1.093 110.137 -99.062 -0.04329 11 N1 n3 M 8 4 3 1.457 112.784 25.759 -0.43187 12 C5 c3 3 11 8 4 1.457 112.502 -80.199 0.26260 13 H11 h1 E 12 11 8 1.083 108.344 31.963 -0.00043 14 H12 h1 E 12 11 8 1.094 111.153 -84.256 -0.04323 15 C6 c3 3 12 11 8 1.525 112.799 151.529 -0.27277 16 H13 hc E 15 12 11 1.086 110.388 -178.445 0.05389 17 H14 hc E 15 12 11 1.084 112.288 61.598 0.07679 18 H15 hc E 15 12 11 1.084 110.101 -58.586 0.06689 19 C3 c3 M 11 8 4 1.457 112.493 151.467 0.26564 20 H6 h1 E 19 11 8 1.083 108.343 160.271 -0.00133 21 H7 h1 E 19 11 8 1.094 111.169 44.086 -0.04407 22 C4 c3 M 19 11 8 1.526 112.817 -80.166 -0.27158 23 H8 hc E 22 19 11 1.086 110.381 -178.424 0.05317 24 H9 hc E 22 19 11 1.085 112.247 61.598 0.07650 25 H10 hc E 22 19 11 1.084 110.090 -58.579 0.06643 LOOP IMPROPER DONE STOP piperazine 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 N1 n3 M 3 2 1 1.540 111.208 180.000 -0.45555 5 H1 hn E 4 3 2 1.000 69.636 117.713 0.24210 6 C1 c3 M 4 3 2 1.453 180.000 90.000 0.05114 7 H2 h1 E 6 4 3 1.092 112.503 -90.000 0.03009 8 H3 h1 E 6 4 3 1.085 108.769 150.290 0.02703 9 C2 c3 M 6 4 3 1.522 108.936 30.554 0.04665 10 H4 h1 E 9 6 4 1.092 108.648 65.344 0.03095 11 H5 h1 E 9 6 4 1.085 109.888 -176.576 0.02803 12 N2 n3 M 9 6 4 1.454 108.917 -57.550 -0.45525 13 H6 hn E 12 9 6 1.000 110.334 -177.123 0.24150 14 C3 c3 M 12 9 6 1.453 112.019 59.429 0.05199 15 H7 h1 E 14 12 9 1.092 112.503 61.115 0.03005 16 H8 h1 E 14 12 9 1.085 108.769 -179.175 0.02690 17 C4 c3 M 14 12 9 1.522 108.942 -59.405 0.04396 18 H9 h1 E 17 14 12 1.093 108.626 -65.370 0.03164 19 H10 h1 E 17 14 12 1.085 109.923 176.625 0.02878 LOOP C4 N1 IMPROPER DONE STOP N,N'-dimethylpiperazine 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 C2 c3 M 3 2 1 1.540 111.208 180.000 -0.09455 5 H3 h1 E 4 3 2 1.094 46.887 151.029 0.06226 6 H4 h1 E 4 3 2 1.086 154.392 143.667 0.08412 7 C1 c3 M 4 3 2 1.521 85.965 -88.073 -0.10353 8 H1 h1 E 7 4 3 1.094 109.091 147.246 0.06378 9 H2 h1 E 7 4 3 1.085 109.324 -95.294 0.08613 10 N1 n3 M 7 4 3 1.450 110.440 24.303 -0.11600 11 C6 c3 3 10 7 4 1.444 112.303 -176.238 -0.22610 12 H12 h1 E 11 10 7 1.093 113.044 -62.786 0.06845 13 H13 h1 E 11 10 7 1.084 109.766 57.985 0.08788 14 H14 h1 E 11 10 7 1.085 109.745 176.417 0.08766 15 C4 c3 M 10 7 4 1.450 110.762 57.329 -0.09420 16 H7 h1 E 15 10 7 1.094 111.609 64.135 0.06231 17 H8 h1 E 15 10 7 1.086 108.778 -177.270 0.08395 18 C3 c3 M 15 10 7 1.521 110.437 -57.327 -0.10410 19 H5 h1 E 18 15 10 1.094 109.091 -65.803 0.06378 20 H6 h1 E 18 15 10 1.085 109.324 176.737 0.08626 21 N2 n3 M 18 15 10 1.450 110.440 57.139 -0.11649 22 C5 c3 M 21 18 15 1.444 112.303 176.238 -0.22461 23 H9 h1 E 22 21 18 1.093 113.044 62.786 0.06823 24 H10 h1 E 22 21 18 1.084 109.755 -176.437 0.08710 25 H11 h1 E 22 21 18 1.084 109.766 -57.985 0.08768 LOOP N2 C2 IMPROPER DONE STOP N-methylpiperazine 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 C5 c3 M 3 2 1 1.540 111.208 180.000 -0.23186 5 H10 h1 E 4 3 2 1.094 132.329 -41.392 0.06746 6 H11 h1 E 4 3 2 1.084 93.914 -160.275 0.09199 7 H12 h1 E 4 3 2 1.085 24.530 -33.866 0.09173 8 N1 n3 M 4 3 2 1.444 97.282 89.120 -0.12277 9 C1 c3 M 8 4 3 1.452 112.190 154.486 -0.12017 10 H1 h1 E 9 8 4 1.094 111.588 62.677 0.07308 11 H2 h1 E 9 8 4 1.085 108.620 -55.931 0.07449 12 C2 c3 M 9 8 4 1.521 110.306 -175.980 0.08194 13 H3 h1 E 12 9 8 1.093 108.716 65.621 0.01852 14 H4 h1 E 12 9 8 1.085 109.638 -176.509 0.03344 15 N2 n3 M 12 9 8 1.452 109.108 -57.321 -0.45784 16 H5 hn E 15 12 9 1.001 110.479 -177.407 0.23855 17 C3 c3 M 15 12 9 1.452 111.449 59.331 0.07462 18 H6 h1 E 17 15 12 1.091 112.502 61.400 0.01992 19 H7 h1 E 17 15 12 1.086 108.883 -178.905 0.03523 20 C4 c3 M 17 15 12 1.521 109.137 -59.328 -0.11305 21 H8 h1 E 20 17 15 1.094 109.025 -65.469 0.07215 22 H9 h1 E 20 17 15 1.085 109.570 176.904 0.07258 LOOP C4 N1 IMPROPER DONE STOP aniline 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 N1 nh M 3 2 1 1.540 111.208 180.000 -0.71323 5 H1 hn E 4 3 2 0.991 62.271 -0.065 0.29043 6 H2 hn E 4 3 2 0.991 180.000 90.000 0.29033 7 C1 ca M 4 3 2 1.374 58.879 -180.000 0.42836 8 C2 ca M 7 4 3 1.396 120.753 -179.952 -0.26710 9 H3 ha E 8 7 4 1.076 119.563 -0.048 0.11502 10 C3 ca M 8 7 4 1.383 120.392 180.000 -0.03953 11 H4 ha E 10 8 7 1.076 118.997 179.952 0.08336 12 C4 ca M 10 8 7 1.386 121.069 0.001 -0.17143 13 H5 ha E 12 10 8 1.075 120.733 180.000 0.09234 14 C5 ca M 12 10 8 1.386 118.532 -0.047 -0.03922 15 H6 ha E 14 12 10 1.077 119.929 179.986 0.08336 16 C6 ca M 14 12 10 1.382 121.124 0.095 -0.26779 17 H7 ha E 16 14 12 1.077 120.059 179.999 0.11512 LOOP C6 C1 IMPROPER C1 H1 N1 H2 C6 C2 C1 N1 C1 C3 C2 H3 C4 C2 C3 H4 C5 C3 C4 H5 C4 C6 C5 H6 C5 C1 C6 H7 DONE STOP 1,1-dimethyl-3-phenyl urea 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 C8 c3 M 3 2 1 1.540 111.208 180.000 -0.16821 5 H7 h1 E 4 3 2 1.088 81.702 71.700 0.07023 6 H8 h1 E 4 3 2 1.076 150.464 -42.019 0.07082 7 H9 h1 E 4 3 2 1.084 42.102 -58.279 0.06910 8 N1 n M 4 3 2 1.452 91.026 -176.643 -0.10246 9 C9 c3 3 8 4 3 1.449 117.192 -13.673 -0.05875 10 H10 h1 E 9 8 4 1.081 108.490 9.018 0.06397 11 H11 h1 E 9 8 4 1.087 112.059 126.862 0.02658 12 H12 h1 E 9 8 4 1.086 112.428 -110.131 0.03827 13 C1 c M 8 4 3 1.369 117.760 -178.196 0.46622 14 O1 o E 13 8 4 1.203 122.361 -4.004 -0.39211 15 N2 n M 13 8 4 1.372 114.701 176.292 -0.45037 16 H1 hn E 15 13 8 0.992 117.585 8.529 0.22894 17 C2 ca M 15 13 8 1.409 127.548 176.959 0.33123 18 C3 ca M 17 15 13 1.392 116.827 -162.292 -0.25629 19 H2 ha E 18 17 15 1.078 119.724 2.094 0.11759 20 C4 ca M 18 17 15 1.383 120.730 -178.105 -0.02957 21 H3 ha E 20 18 17 1.075 119.344 179.983 0.08081 22 C5 ca M 20 18 17 1.384 120.306 -0.228 -0.14111 23 H4 ha E 22 20 18 1.075 120.529 -179.728 0.09043 24 C6 ca M 22 20 18 1.384 118.841 0.096 -0.05058 25 H5 ha E 24 22 20 1.076 119.829 179.975 0.08253 26 C7 ca M 24 22 20 1.386 121.556 0.260 -0.21092 27 H6 ha E 26 24 22 1.068 120.524 -179.667 0.12366 LOOP C7 C2 IMPROPER N2 N1 C1 O1 C1 C2 N2 H1 C3 C7 C2 N2 C2 C4 C3 H2 C3 C5 C4 H3 C4 C6 C5 H4 C5 C7 C6 H5 C2 C6 C7 H6 DONE STOP N,N-dimethyl aniline 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 C7 c3 M 3 2 1 1.540 111.208 180.000 -0.10120 5 H6 h1 E 4 3 2 1.080 40.417 -180.000 0.06447 6 H7 h1 E 4 3 2 1.088 84.619 54.358 0.03648 7 H8 h1 E 4 3 2 1.088 84.619 -54.358 0.03647 8 N1 nh M 4 3 2 1.443 149.704 180.000 -0.04745 9 C8 c3 3 8 4 3 1.443 119.741 0.000 -0.10312 10 H9 h1 E 9 8 4 1.080 109.293 0.000 0.06506 11 H10 h1 E 9 8 4 1.087 111.937 119.257 0.03688 12 H11 h1 E 9 8 4 1.087 111.937 -119.257 0.03688 13 C1 ca M 8 4 3 1.382 120.134 180.000 0.18345 14 C2 ca M 13 8 4 1.402 121.324 -180.000 -0.20869 15 H1 ha E 14 13 8 1.072 120.496 0.000 0.10408 16 C3 ca M 14 13 8 1.383 120.861 180.000 -0.05094 17 H2 ha E 16 14 13 1.077 118.684 -180.000 0.07987 18 C4 ca M 16 14 13 1.383 121.400 0.000 -0.14225 19 H3 ha E 18 16 14 1.075 120.960 -180.000 0.08622 20 C5 ca M 18 16 14 1.385 118.142 0.000 -0.05161 21 H4 ha E 20 18 16 1.076 119.935 -180.000 0.08021 22 C6 ca M 20 18 16 1.383 121.332 0.000 -0.20896 23 H5 ha E 22 20 18 1.072 118.529 -180.000 0.10414 LOOP C6 C1 IMPROPER C7 C8 N1 C1 C2 C6 C1 N1 C1 C3 C2 H1 C2 C4 C3 H2 C3 C5 C4 H3 C4 C6 C5 H4 C1 C5 C6 H5 DONE STOP ethylenediamine 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 N1 n3 M 3 2 1 1.540 111.208 180.000 -0.68673 5 H5 hn E 4 3 2 1.002 77.841 -176.077 0.25103 6 H6 hn E 4 3 2 1.003 67.854 70.043 0.23433 7 C2 c3 M 4 3 2 1.455 65.950 -56.573 0.24007 8 H3 h1 E 7 4 3 1.086 107.818 -118.555 0.01028 9 H4 h1 E 7 4 3 1.089 114.050 0.000 -0.04846 10 C1 c3 M 7 4 3 1.523 110.263 122.549 0.23798 11 H1 h1 E 10 7 4 1.087 109.047 -61.844 0.01072 12 H2 h1 E 10 7 4 1.090 108.649 54.333 -0.04807 13 N2 n3 M 10 7 4 1.456 110.295 -179.989 -0.68709 14 H7 hn E 13 10 7 1.001 110.744 172.003 0.25141 15 H8 hn E 13 10 7 1.003 110.520 -69.990 0.23454 LOOP IMPROPER DONE STOP hydrazinehydrazine 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 N1 n3 M 3 2 1 1.540 111.208 180.000 -0.51932 5 H1 hn E 4 3 2 1.004 76.165 70.208 0.25997 6 H2 hn E 4 3 2 1.004 180.000 90.000 0.25934 7 N2 n3 M 4 3 2 1.451 75.150 -180.000 -0.51923 8 H3 hn E 7 4 3 1.004 104.864 109.045 0.25951 9 H4 hn E 7 4 3 1.004 104.850 0.000 0.25974 LOOP IMPROPER DONE STOP 2-methoxyethanamine 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 N1 n3 M 3 2 1 1.540 111.208 180.000 -0.68854 5 H1 hn E 4 3 2 1.001 73.164 59.180 0.25726 6 H2 hn E 4 3 2 1.002 180.000 90.000 0.24127 7 C1 c3 M 4 3 2 1.455 69.186 -180.000 0.23693 8 H3 h1 E 7 4 3 1.084 108.556 -12.536 0.00474 9 H4 h1 E 7 4 3 1.090 114.047 -131.868 -0.04214 10 C2 c3 M 7 4 3 1.518 109.666 105.833 0.16280 11 H5 h1 E 10 7 4 1.092 110.102 57.688 0.01217 12 H6 h1 E 10 7 4 1.087 109.641 -60.270 -0.00046 13 O1 os M 10 7 4 1.395 108.393 178.354 -0.31081 14 C3 c3 M 13 10 7 1.391 114.306 178.945 0.06065 15 H7 h1 E 14 13 10 1.081 107.648 -179.937 0.04483 16 H8 h1 E 14 13 10 1.089 111.493 -60.507 0.01206 17 H9 h1 E 14 13 10 1.089 111.450 60.776 0.00923 LOOP IMPROPER DONE STOP morpholine 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 C1 c3 M 3 2 1 1.540 111.208 180.000 0.02611 5 H1 h1 E 4 3 2 1.088 71.291 59.503 0.04317 6 H2 h1 E 4 3 2 1.082 180.000 90.000 0.03815 7 C2 c3 M 4 3 2 1.520 68.954 -180.000 0.08419 8 H3 h1 E 7 4 3 1.093 108.797 127.556 0.01944 9 H4 h1 E 7 4 3 1.085 109.850 -114.397 0.02360 10 N1 n3 M 7 4 3 1.453 108.411 4.868 -0.47856 11 H5 hn E 10 7 4 1.000 110.630 -178.446 0.24276 12 C3 c3 M 10 7 4 1.453 111.381 58.043 0.08805 13 H6 h1 E 12 10 7 1.094 112.536 62.347 0.01874 14 H7 h1 E 12 10 7 1.085 109.224 -177.739 0.02264 15 C4 c3 M 12 10 7 1.520 108.463 -58.047 0.02214 16 H8 h1 E 15 12 10 1.089 109.488 -64.843 0.04395 17 H9 h1 E 15 12 10 1.082 111.091 175.125 0.03916 18 O1 os M 15 12 10 1.402 110.708 56.604 -0.23356 LOOP O1 C1 IMPROPER DONE STOP N-methylmorpholine 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 C2 c3 M 3 2 1 1.540 111.208 180.000 -0.05361 5 H3 h1 E 4 3 2 1.095 115.017 -124.363 0.05689 6 H4 h1 E 4 3 2 1.086 104.450 117.832 0.06199 7 C1 c3 M 4 3 2 1.520 110.772 0.000 0.04357 8 H1 h1 E 7 4 3 1.088 109.548 60.224 0.03492 9 H2 h1 E 7 4 3 1.082 110.772 -180.000 0.04561 10 O1 os M 7 4 3 1.400 110.916 -61.460 -0.23769 11 C4 c3 M 10 7 4 1.400 112.201 58.030 0.04079 12 H7 h1 E 11 10 7 1.089 109.987 63.367 0.03556 13 H8 h1 E 11 10 7 1.082 106.890 -178.920 0.04638 14 C3 c3 M 11 10 7 1.519 110.914 -58.027 -0.05171 15 H5 h1 E 14 11 10 1.095 109.154 -66.201 0.05681 16 H6 h1 E 14 11 10 1.086 109.535 176.164 0.06141 17 N1 n3 M 14 11 10 1.451 109.778 56.434 -0.16136 18 C5 c3 M 17 14 11 1.444 112.428 177.292 -0.24615 19 H9 h1 E 18 17 14 1.094 112.988 62.817 0.06919 20 H10 h1 E 18 17 14 1.085 109.818 -176.423 0.09868 21 H11 h1 E 18 17 14 1.085 109.755 -57.917 0.09871 LOOP N1 C2 IMPROPER DONE STOP n-methylpyrrolidine 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 C5 c3 M 3 2 1 1.540 111.208 180.000 -0.26696 5 H9 h1 E 4 3 2 1.095 132.707 -26.883 0.07251 6 H10 h1 E 4 3 2 1.085 95.873 -148.180 0.10180 7 H11 h1 E 4 3 2 1.085 24.614 -27.132 0.10173 8 N1 n3 M 4 3 2 1.440 95.259 101.138 -0.16102 9 C1 c3 M 8 4 3 1.449 114.782 157.807 -0.00818 10 H1 h1 E 9 8 4 1.096 111.390 51.123 0.03204 11 H2 h1 E 9 8 4 1.084 110.737 -68.493 0.04254 12 C2 c3 M 9 8 4 1.534 103.683 169.810 -0.02544 13 H3 hc E 12 9 8 1.083 110.417 93.701 0.01823 14 H4 hc E 12 9 8 1.084 111.675 -146.840 0.01740 15 C3 c3 M 12 9 8 1.549 104.266 -25.054 -0.03114 16 H5 hc E 15 12 9 1.083 110.551 118.583 0.01960 17 H6 hc E 15 12 9 1.084 112.608 -121.192 0.01850 18 C4 c3 M 15 12 9 1.534 104.213 -0.013 -0.00532 19 H7 h1 E 18 15 12 1.096 110.357 -94.298 0.03172 20 H8 h1 E 18 15 12 1.085 113.194 145.155 0.04198 LOOP C4 N1 IMPROPER DONE STOP n-methylpiperidine 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 C6 c3 M 3 2 1 1.540 111.208 180.000 -0.25274 5 H11 h1 E 4 3 2 1.095 132.453 -43.495 0.06764 6 H12 h1 E 4 3 2 1.085 93.700 -162.084 0.09835 7 H13 h1 E 4 3 2 1.084 24.587 -35.346 0.09828 8 N1 n3 M 4 3 2 1.445 97.398 87.359 -0.18218 9 C1 c3 M 8 4 3 1.452 111.984 153.997 -0.01569 10 H1 h1 E 9 8 4 1.098 111.151 63.765 0.03526 11 H2 h1 E 9 8 4 1.085 108.322 -53.322 0.05527 12 C2 c3 M 9 8 4 1.525 111.145 -174.051 -0.06074 13 H3 hc E 12 9 8 1.086 108.642 64.678 0.02856 14 H4 hc E 12 9 8 1.087 109.563 -178.274 0.01623 15 C3 c3 M 12 9 8 1.529 110.913 -55.851 0.05418 16 H5 hc E 15 12 9 1.089 109.415 -67.523 0.00228 17 H6 hc E 15 12 9 1.087 110.594 175.134 -0.00521 18 C4 c3 M 15 12 9 1.529 110.078 52.703 -0.06298 19 H7 hc E 18 15 12 1.087 109.589 67.229 0.02905 20 H8 hc E 18 15 12 1.086 110.720 -174.538 0.01635 21 C5 c3 M 18 15 12 1.526 110.882 -52.691 -0.00892 22 H9 h1 E 21 18 15 1.098 109.457 -67.331 0.03405 23 H10 h1 E 21 18 15 1.085 109.810 175.676 0.05295 LOOP C5 N1 IMPROPER DONE STOP pyrrolidine 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 N1 n3 M 3 2 1 1.540 111.208 180.000 -0.46668 5 H1 hn E 4 3 2 1.001 67.441 -107.827 0.22626 6 C1 c3 M 4 3 2 1.453 180.000 90.000 0.12261 7 H2 h1 E 6 4 3 1.083 110.927 -90.000 0.00141 8 H3 h1 E 6 4 3 1.093 112.366 30.624 -0.00447 9 C2 c3 M 6 4 3 1.536 102.941 148.912 -0.01694 10 H4 hc E 9 6 4 1.083 111.746 -147.492 0.00121 11 H5 hc E 9 6 4 1.084 110.253 93.064 0.01613 12 C3 c3 M 9 6 4 1.549 104.436 -25.541 -0.01215 13 H6 hc E 12 9 6 1.083 110.492 118.515 0.01516 14 H7 hc E 12 9 6 1.083 112.622 -121.284 0.00074 15 C4 c3 M 12 9 6 1.537 104.371 -0.004 0.11748 16 H8 h1 E 15 12 9 1.093 110.032 -94.392 -0.00348 17 H9 h1 E 15 12 9 1.084 112.923 145.124 0.00271 LOOP C4 N1 IMPROPER DONE STOP piperidine 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 N1 n3 M 3 2 1 1.540 111.208 180.000 -0.50379 5 H1 hn E 4 3 2 1.000 69.767 116.101 0.23822 6 C1 c3 M 4 3 2 1.453 180.000 90.000 0.12275 7 H2 h1 E 6 4 3 1.096 112.141 -90.000 -0.00230 8 H3 h1 E 6 4 3 1.085 108.485 151.816 0.01591 9 C2 c3 M 6 4 3 1.527 109.671 31.346 -0.07614 10 H4 hc E 9 6 4 1.087 108.563 64.384 0.03451 11 H5 hc E 9 6 4 1.086 109.888 -178.344 0.00639 12 C3 c3 M 9 6 4 1.531 110.696 -55.950 0.08271 13 H6 hc E 12 9 6 1.089 109.250 -67.753 -0.00483 14 H7 hc E 12 9 6 1.086 110.423 175.192 -0.01465 15 C4 c3 M 12 9 6 1.532 110.715 52.600 -0.07175 16 H8 hc E 15 12 9 1.086 109.637 67.158 0.03377 17 H9 hc E 15 12 9 1.087 110.465 -174.584 0.00517 18 C5 c3 M 15 12 9 1.527 110.660 -52.614 0.11896 19 H10 h1 E 18 15 12 1.095 109.128 -67.231 -0.00161 20 H11 h1 E 18 15 12 1.086 110.136 175.378 0.01668 LOOP C5 N1 IMPROPER DONE STOP pyridine 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 C1 ca M 3 2 1 1.540 111.208 180.000 0.32633 5 H1 h4 E 4 3 2 1.076 59.740 -180.000 0.00978 6 C2 ca M 4 3 2 1.385 180.000 90.000 -0.34268 7 H2 ha E 6 4 3 1.074 120.360 -90.000 0.12476 8 C3 ca M 6 4 3 1.384 118.250 90.000 0.17866 9 H3 ha E 8 6 4 1.075 120.756 -180.000 0.04752 10 C4 ca M 8 6 4 1.384 118.599 0.000 -0.34152 11 H4 ha E 10 8 6 1.074 121.430 -180.000 0.12407 12 C5 ca M 10 8 6 1.385 118.222 0.000 0.32709 13 H5 h4 E 12 10 8 1.076 120.269 -180.000 0.00933 14 N1 nb M 12 10 8 1.321 123.608 0.000 -0.46335 LOOP N1 C1 IMPROPER C2 H1 C1 N1 C1 C3 C2 H2 C2 C4 C3 H3 C5 C3 C4 H4 C4 H5 C5 N1 DONE STOP 2-methylpyridine 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 C6 c3 M 3 2 1 1.540 111.208 180.000 -0.29872 5 H5 hc E 4 3 2 1.086 115.530 -63.775 0.07234 6 H6 hc E 4 3 2 1.087 116.203 63.514 0.07216 7 H7 hc E 4 3 2 1.081 14.632 1.469 0.07568 8 C1 ca M 4 3 2 1.508 95.136 179.962 0.52042 9 C2 ca M 8 4 3 1.394 120.855 179.981 -0.39015 10 H1 ha E 9 8 4 1.075 120.044 0.044 0.13169 11 C3 ca M 9 8 4 1.379 119.045 -179.956 0.15315 12 H2 ha E 11 9 8 1.075 120.438 180.000 0.05746 13 C4 ca M 11 9 8 1.386 118.886 0.000 -0.33573 14 H3 ha E 13 11 9 1.074 121.624 180.000 0.12540 15 C5 ca M 13 11 9 1.381 117.679 0.000 0.28406 16 H4 h4 E 15 13 11 1.076 120.323 180.000 0.02495 17 N1 nb M 15 13 11 1.323 123.795 0.000 -0.49270 LOOP N1 C1 IMPROPER C6 C2 C1 N1 C3 C1 C2 H1 C4 C2 C3 H2 C3 C5 C4 H3 C4 H4 C5 N1 DONE STOP 3-methylpyridine 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 C6 c3 M 3 2 1 1.540 111.208 180.000 -0.31564 5 H5 hc E 4 3 2 1.086 125.982 -85.496 0.09495 6 H6 hc E 4 3 2 1.086 125.982 85.496 0.09493 7 H7 hc E 4 3 2 1.083 52.728 0.066 0.08903 8 C2 ca M 4 3 2 1.510 58.405 -180.000 -0.00422 9 C1 ca M 8 4 3 1.387 121.595 0.000 0.21080 10 H1 h4 E 9 8 4 1.077 119.778 0.000 0.03123 11 N1 nb M 9 8 4 1.322 124.459 180.000 -0.43510 12 C5 ca M 11 9 8 1.318 117.926 0.000 0.27523 13 H4 h4 E 12 11 9 1.077 116.377 -180.000 0.02049 14 C4 ca M 12 11 9 1.385 123.083 0.000 -0.30486 15 H3 ha E 14 12 11 1.075 120.459 -180.000 0.12341 16 C3 ca M 14 12 11 1.381 118.314 0.000 0.04459 17 H2 ha E 16 14 12 1.077 120.269 -180.000 0.07516 LOOP C3 C2 IMPROPER C6 C3 C2 C1 C2 H1 C1 N1 C4 H4 C5 N1 C5 C3 C4 H3 C4 C2 C3 H2 DONE STOP 4-methylpyridine 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 C2 ca M 3 2 1 1.540 111.208 180.000 -0.44159 5 H2 ha E 4 3 2 1.075 119.904 -180.000 0.14174 6 C1 ca M 4 3 2 1.384 0.000 -90.000 0.33335 7 H1 h4 E 6 4 3 1.076 119.996 45.000 0.01544 8 N1 nb M 6 4 3 1.321 123.858 45.000 -0.47648 9 C5 ca M 8 6 4 1.321 117.016 0.010 0.33356 10 H4 h4 E 9 8 6 1.076 116.135 -179.835 0.01548 11 C4 ca M 9 8 6 1.384 123.811 -0.040 -0.44176 12 H3 ha E 11 9 8 1.075 119.891 -179.775 0.14162 13 C3 ca M 11 9 8 1.388 119.245 0.173 0.44905 14 C6 c3 M 13 11 9 1.509 121.574 178.720 -0.32330 15 H5 hc E 14 13 11 1.087 110.372 -89.448 0.08684 16 H6 hc E 14 13 11 1.084 111.320 150.995 0.08293 17 H7 hc E 14 13 11 1.084 111.273 30.016 0.08312 LOOP C3 C2 IMPROPER C3 C1 C2 H2 C2 H1 C1 N1 C4 H4 C5 N1 C3 C5 C4 H3 C6 C4 C3 C2 DONE STOP 2-ethylpyridine 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 C7 c3 M 3 2 1 1.540 111.208 180.000 0.01968 5 H7 hc E 4 3 2 1.085 83.171 1.277 0.00411 6 H8 hc E 4 3 2 1.083 28.409 -151.496 -0.00273 7 H9 hc E 4 3 2 1.087 130.248 -106.534 -0.00270 8 C6 c3 M 4 3 2 1.532 109.246 110.816 -0.07569 9 H5 hc E 8 4 3 1.086 109.811 -148.994 0.01495 10 H6 hc E 8 4 3 1.084 109.277 -31.596 0.02066 11 C1 ca M 8 4 3 1.511 112.369 88.675 0.40449 12 C2 ca M 11 8 4 1.390 121.755 107.896 -0.35216 13 H1 ha E 12 11 8 1.075 120.164 1.048 0.12631 14 C3 ca M 12 11 8 1.383 119.074 -179.108 0.13526 15 H2 ha E 14 12 11 1.076 120.398 -179.954 0.05766 16 C4 ca M 14 12 11 1.383 118.886 -0.002 -0.31068 17 H3 ha E 16 14 12 1.074 121.709 -179.927 0.11938 18 C5 ca M 16 14 12 1.385 117.674 -0.005 0.27162 19 H4 h4 E 18 16 14 1.076 120.231 -179.849 0.02227 20 N1 nb M 18 16 14 1.320 123.733 0.008 -0.45243 LOOP N1 C1 IMPROPER C6 C2 C1 N1 C1 C3 C2 H1 C2 C4 C3 H2 C3 C5 C4 H3 C4 H4 C5 N1 DONE STOP 3-ethylpyridine 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 C7 c3 M 3 2 1 1.540 111.208 180.000 -0.04164 5 H7 hc E 4 3 2 1.086 121.165 1.357 0.01128 6 H8 hc E 4 3 2 1.086 35.947 -76.204 0.01234 7 H9 hc E 4 3 2 1.085 124.530 -147.519 0.01245 8 C6 c3 M 4 3 2 1.534 75.074 106.870 0.07228 9 H5 hc E 8 4 3 1.086 109.347 -176.066 0.00780 10 H6 hc E 8 4 3 1.085 109.293 -60.024 0.00275 11 C2 ca M 8 4 3 1.513 112.947 61.891 -0.23305 12 C1 ca M 11 8 4 1.390 121.309 -94.007 0.30084 13 H1 h4 E 12 11 8 1.078 119.704 -1.748 0.01868 14 N1 nb M 12 11 8 1.320 124.508 178.592 -0.47204 15 C5 ca M 14 12 11 1.320 117.917 0.015 0.32220 16 H4 h4 E 15 14 12 1.075 116.355 179.928 0.01146 17 C4 ca M 15 14 12 1.384 123.045 0.206 -0.34857 18 H3 ha E 17 15 14 1.075 120.392 179.597 0.12651 19 C3 ca M 17 15 14 1.383 118.322 -0.216 0.13672 20 H2 ha E 19 17 15 1.077 120.174 179.703 0.05998 LOOP C3 C2 IMPROPER C6 C1 C2 C3 C2 H1 C1 N1 C4 H4 C5 N1 C5 C3 C4 H3 C2 C4 C3 H2 DONE STOP 4-ethylpyridine 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 C2 ca M 3 2 1 1.540 111.208 180.000 -0.38858 5 H2 ha E 4 3 2 1.076 119.877 -180.000 0.13363 6 C1 ca M 4 3 2 1.384 0.000 -90.000 0.32799 7 H1 h4 E 6 4 3 1.077 120.042 45.000 0.01063 8 N1 nb M 6 4 3 1.320 123.822 45.000 -0.46837 9 C5 ca M 8 6 4 1.321 117.052 0.015 0.32873 10 H4 h4 E 9 8 6 1.076 116.092 -179.753 0.01062 11 C4 ca M 9 8 6 1.384 123.811 -0.035 -0.38980 12 H3 ha E 11 9 8 1.076 119.867 -179.634 0.13379 13 C3 ca M 11 9 8 1.388 119.245 0.116 0.26923 14 C6 c3 M 13 11 9 1.512 121.578 178.413 0.04285 15 H5 hc E 14 13 11 1.085 109.380 149.029 -0.00350 16 H6 hc E 14 13 11 1.086 109.384 32.468 -0.00343 17 C7 c3 M 14 13 11 1.534 112.412 -89.274 -0.02582 18 H7 hc E 17 14 13 1.085 110.610 179.962 0.00733 19 H8 hc E 17 14 13 1.086 111.003 59.972 0.00737 20 H9 hc E 17 14 13 1.085 111.014 -59.968 0.00732 LOOP C3 C2 IMPROPER C3 C1 C2 H2 C2 H1 C1 N1 C4 H4 C5 N1 C3 C5 C4 H3 C6 C4 C3 C2 DONE STOP 2,3-dimethylpyridine 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 C6 c3 M 3 2 1 1.540 111.208 180.000 -0.24770 5 H4 hc E 4 3 2 1.085 62.511 -114.808 0.07608 6 H5 hc E 4 3 2 1.086 62.464 114.808 0.07609 7 H6 hc E 4 3 2 1.084 159.642 180.000 0.07841 8 C2 ca M 4 3 2 1.510 89.621 0.000 -0.07010 9 C1 ca M 8 4 3 1.403 121.497 0.000 0.41126 10 C7 c3 3 9 8 4 1.509 121.163 0.000 -0.28291 11 H7 hc E 10 9 8 1.086 111.398 59.918 0.07388 12 H8 hc E 10 9 8 1.086 111.426 -59.708 0.07389 13 H9 hc E 10 9 8 1.080 109.307 -179.944 0.07219 14 N1 nb M 9 8 4 1.320 122.550 -180.000 -0.45382 15 C5 ca M 14 9 8 1.323 119.183 0.000 0.22063 16 H3 h4 E 15 14 9 1.076 116.032 180.000 0.03763 17 C4 ca M 15 14 9 1.377 123.192 0.000 -0.29453 18 H2 ha E 17 15 14 1.075 120.886 180.000 0.12406 19 C3 ca M 17 15 14 1.386 117.681 0.000 0.02387 20 H1 ha E 19 17 15 1.077 120.005 180.000 0.08107 LOOP C3 C2 IMPROPER C6 C3 C2 C1 C7 C2 C1 N1 C4 H3 C5 N1 C5 C3 C4 H2 C4 C2 C3 H1 DONE STOP 2,4-dimethylpyridine 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 C2 ca M 3 2 1 1.540 111.208 180.000 -0.48943 5 H1 ha E 4 3 2 1.076 145.719 -0.095 0.15001 6 C1 ca M 4 3 2 1.386 25.918 -0.095 0.55358 7 C7 c3 3 6 4 3 1.508 121.667 179.889 -0.40715 8 H7 hc E 7 6 4 1.085 110.031 120.433 0.10448 9 H8 hc E 7 6 4 1.084 111.785 -0.407 0.09701 10 H9 hc E 7 6 4 1.083 110.076 -121.302 0.10546 11 N1 nb M 6 4 3 1.326 122.177 -0.212 -0.50174 12 C5 ca M 11 6 4 1.318 117.990 -0.046 0.29073 13 H3 h4 E 12 11 6 1.077 115.982 -179.845 0.03076 14 C4 ca M 12 11 6 1.384 124.055 0.061 -0.43610 15 H2 ha E 14 12 11 1.075 120.140 -179.853 0.14336 16 C3 ca M 14 12 11 1.386 118.612 0.027 0.41677 17 C6 c3 M 16 14 12 1.508 121.693 178.767 -0.29031 18 H4 hc E 17 16 14 1.086 110.421 -96.247 0.07995 19 H5 hc E 17 16 14 1.084 111.235 144.312 0.07595 20 H6 hc E 17 16 14 1.084 111.325 23.453 0.07668 LOOP C3 C2 IMPROPER C3 C1 C2 H1 C7 C2 C1 N1 C4 H3 C5 N1 C5 C3 C4 H2 C6 C4 C3 C2 DONE STOP 2,5-dimethylpyridine 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 C3 ca M 3 2 1 1.540 111.208 180.000 0.01319 5 H2 ha E 4 3 2 1.076 153.340 180.000 0.08551 6 C2 ca M 4 3 2 1.377 86.543 0.000 -0.34615 7 H1 ha E 6 4 3 1.076 120.706 -180.000 0.13006 8 C1 ca M 6 4 3 1.395 119.122 0.000 0.46553 9 C7 c3 3 8 6 4 1.509 120.990 -179.956 -0.26040 10 H7 hc E 9 8 6 1.086 111.047 60.456 0.06337 11 H8 hc E 9 8 6 1.086 111.092 -59.107 0.06311 12 H9 hc E 9 8 6 1.081 109.733 -179.390 0.06832 13 N1 nb M 8 6 4 1.318 121.441 0.000 -0.46467 14 C5 ca M 13 8 6 1.325 118.870 0.000 0.16294 15 H3 h4 E 14 13 8 1.077 115.444 -180.000 0.04893 16 C4 ca M 14 13 8 1.382 124.654 0.000 0.00166 17 C6 c3 M 16 14 13 1.508 121.997 -180.000 -0.28336 18 H4 hc E 17 16 14 1.086 111.340 -119.998 0.08664 19 H5 hc E 17 16 14 1.086 111.348 120.075 0.08668 20 H6 hc E 17 16 14 1.084 111.082 0.000 0.07862 LOOP C4 C3 IMPROPER C4 C2 C3 H2 C3 C1 C2 H1 C7 C2 C1 N1 C4 H3 C5 N1 C6 C5 C4 C3 DONE STOP 2,6-dimethylpyridine 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 C4 ca M 3 2 1 1.540 111.208 180.000 -0.39219 5 H3 ha E 4 3 2 1.075 90.906 -180.000 0.13502 6 C3 ca M 4 3 2 1.382 147.977 0.000 0.12759 7 H2 ha E 6 4 3 1.075 120.387 -180.000 0.06828 8 C2 ca M 6 4 3 1.382 119.119 0.000 -0.38985 9 H1 ha E 8 6 4 1.076 121.067 -180.000 0.13411 10 C1 ca M 8 6 4 1.389 118.546 0.000 0.49241 11 C7 c3 3 10 8 6 1.508 120.930 -180.000 -0.26566 12 H7 hc E 11 10 8 1.086 111.026 59.789 0.06409 13 H8 hc E 11 10 8 1.086 111.015 -59.663 0.06406 14 H9 hc E 11 10 8 1.082 109.799 -179.944 0.07228 15 N1 nb M 10 8 6 1.324 122.095 0.000 -0.53803 16 C5 ca M 15 10 8 1.324 119.622 0.000 0.49287 17 C6 c3 M 16 15 10 1.509 116.950 -180.000 -0.26421 18 H4 hc E 17 16 15 1.086 111.028 -120.212 0.06371 19 H5 hc E 17 16 15 1.086 111.029 120.350 0.06369 20 H6 hc E 17 16 15 1.082 109.798 0.056 0.07182 LOOP C5 C4 IMPROPER C5 C3 C4 H3 C4 C2 C3 H2 C3 C1 C2 H1 C7 C2 C1 N1 C6 C4 C5 N1 DONE STOP 3,4-dimethylpyridine 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 C7 c3 M 3 2 1 1.540 111.208 180.000 -0.30152 5 H7 hc E 4 3 2 1.087 125.954 -84.127 0.09505 6 H8 hc E 4 3 2 1.087 125.954 84.127 0.09505 7 H9 hc E 4 3 2 1.083 51.258 -0.000 0.08695 8 C2 ca M 4 3 2 1.509 59.544 -180.000 -0.09063 9 C1 ca M 8 4 3 1.386 120.456 0.000 0.20951 10 H1 h4 E 9 8 4 1.077 119.422 0.000 0.03965 11 N1 nb M 9 8 4 1.322 124.928 180.000 -0.44711 12 C5 ca M 11 9 8 1.317 117.184 0.000 0.28358 13 H3 h4 E 12 11 9 1.076 116.487 -180.000 0.02607 14 C4 ca M 12 11 9 1.384 123.236 0.000 -0.40934 15 H2 ha E 14 12 11 1.075 119.792 -180.000 0.14080 16 C3 ca M 14 12 11 1.385 119.569 0.000 0.32254 17 C6 c3 M 16 14 12 1.509 120.889 -180.000 -0.29759 18 H4 hc E 17 16 14 1.086 111.155 -120.276 0.08153 19 H5 hc E 17 16 14 1.086 111.159 120.353 0.08151 20 H6 hc E 17 16 14 1.083 111.108 0.057 0.08393 LOOP C3 C2 IMPROPER C7 C3 C2 C1 C2 H1 C1 N1 C4 H3 C5 N1 C5 C3 C4 H2 C6 C4 C3 C2 DONE STOP 3,5-dimethylpyridine 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 C3 ca M 3 2 1 1.540 111.208 180.000 -0.10291 5 H2 ha E 4 3 2 1.077 177.021 180.000 0.10386 6 C2 ca M 4 3 2 1.387 63.269 -0.000 0.03749 7 C7 c3 3 6 4 3 1.510 121.674 -180.000 -0.29715 8 H7 hc E 7 6 4 1.086 111.219 59.925 0.09067 9 H8 hc E 7 6 4 1.086 111.219 -59.925 0.09068 10 H9 hc E 7 6 4 1.084 111.091 180.000 0.08124 11 C1 ca M 6 4 3 1.388 116.731 0.000 0.15566 12 H1 h4 E 11 6 4 1.077 120.042 -180.000 0.04403 13 N1 nb M 11 6 4 1.319 123.931 0.000 -0.40583 14 C5 ca M 13 11 6 1.320 118.145 0.000 0.15549 15 H3 h4 E 14 13 11 1.077 116.025 -180.000 0.04424 16 C4 ca M 14 13 11 1.388 123.923 0.000 0.03708 17 C6 c3 M 16 14 13 1.510 121.579 -180.000 -0.29739 18 H4 hc E 17 16 14 1.086 111.193 -120.073 0.09074 19 H5 hc E 17 16 14 1.086 111.193 120.073 0.09073 20 H6 hc E 17 16 14 1.084 111.139 0.000 0.08138 LOOP C4 C3 IMPROPER C4 C2 C3 H2 C7 C1 C2 C3 C2 H1 C1 N1 C4 H3 C5 N1 C6 C5 C4 C3 DONE STOP 2-methylpyrazine 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 C5 c3 M 3 2 1 1.540 111.208 180.000 -0.25792 5 H4 hc E 4 3 2 1.086 115.472 -63.200 0.06709 6 H5 hc E 4 3 2 1.086 115.299 63.304 0.06715 7 H6 hc E 4 3 2 1.082 13.690 -0.448 0.07331 8 C1 ca M 4 3 2 1.506 95.870 -180.000 0.31526 9 C2 ca M 8 4 3 1.396 121.407 180.000 0.07174 10 H1 h4 E 9 8 4 1.076 120.448 0.000 0.04124 11 N1 nb M 9 8 4 1.313 122.495 -180.000 -0.30642 12 C3 ca M 11 9 8 1.322 116.817 0.000 0.09022 13 H2 h4 E 12 11 9 1.074 117.522 180.000 0.04457 14 C4 ca M 12 11 9 1.380 121.239 0.000 0.10078 15 H3 h4 E 14 12 11 1.075 121.087 180.000 0.04567 16 N2 nb M 14 12 11 1.322 121.848 0.000 -0.35270 LOOP N2 C1 IMPROPER C5 C2 C1 N2 C1 H1 C2 N1 C4 H2 C3 N1 C3 H3 C4 N2 DONE STOP 2-ethylpyrazine 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 C6 c3 M 3 2 1 1.540 111.208 180.000 0.07334 5 H6 hc E 4 3 2 1.086 82.537 1.544 0.00197 6 H7 hc E 4 3 2 1.083 28.571 -153.138 -0.01280 7 H8 hc E 4 3 2 1.085 129.685 -105.700 -0.01059 8 C5 c3 M 4 3 2 1.533 110.226 110.766 -0.18502 9 H4 hc E 8 4 3 1.085 109.823 -148.817 0.04562 10 H5 hc E 8 4 3 1.084 109.393 -31.368 0.05620 11 C1 ca M 8 4 3 1.508 112.444 88.988 0.23676 12 C2 ca M 11 8 4 1.392 122.194 108.736 0.10973 13 H1 h4 E 12 11 8 1.075 120.650 0.965 0.03840 14 N1 nb M 12 11 8 1.318 122.428 -179.199 -0.33180 15 C3 ca M 14 12 11 1.318 116.904 0.001 0.12619 16 H2 h4 E 15 14 12 1.074 117.636 -179.930 0.03821 17 C4 ca M 15 14 12 1.385 121.173 -0.049 0.06787 18 H3 h4 E 17 15 14 1.075 120.963 -179.853 0.04807 19 N2 nb M 17 15 14 1.317 121.836 0.102 -0.30215 LOOP N2 C1 IMPROPER C5 C2 C1 N2 C1 H1 C2 N1 C4 H2 C3 N1 C3 H3 C4 N2 DONE STOP 2-isobutylpyrazine 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 C7 c3 M 3 2 1 1.540 111.208 180.000 -0.25018 5 H7 hc E 4 3 2 1.085 98.479 -63.793 0.04796 6 H8 hc E 4 3 2 1.087 136.239 63.196 0.05000 7 H9 hc E 4 3 2 1.087 29.192 47.675 0.06483 8 C6 c3 M 4 3 2 1.532 89.925 -175.019 0.43224 9 H6 hc E 8 4 3 1.089 107.908 159.956 -0.05116 10 C8 c3 3 8 4 3 1.532 110.702 41.843 -0.45884 11 H10 hc E 10 8 4 1.086 110.523 57.361 0.10333 12 H11 hc E 10 8 4 1.083 111.941 177.597 0.11156 13 H12 hc E 10 8 4 1.087 110.834 -62.208 0.10399 14 C5 c3 M 8 4 3 1.543 109.900 -82.623 -0.46007 15 H4 hc E 14 8 4 1.086 108.628 -51.017 0.09378 16 H5 hc E 14 8 4 1.085 109.493 65.867 0.11292 17 C1 ca M 14 8 4 1.509 114.443 -172.799 0.38533 18 C2 ca M 17 14 8 1.396 121.355 79.257 0.06093 19 H1 h4 E 18 17 14 1.075 120.418 0.844 0.04878 20 N1 nb M 18 17 14 1.314 122.576 -179.483 -0.31637 21 C3 ca M 20 18 17 1.322 116.796 -0.094 0.09817 22 H2 h4 E 21 20 18 1.075 117.477 -179.921 0.04509 23 C4 ca M 21 20 18 1.381 121.235 -0.197 0.07613 24 H3 h4 E 23 21 20 1.075 121.069 -179.680 0.05316 25 N2 nb M 23 21 20 1.322 121.840 0.256 -0.35158 LOOP N2 C1 IMPROPER C5 C2 C1 N2 C1 H1 C2 N1 C4 H2 C3 N1 C3 H3 C4 N2 DONE STOP 2-ethyl-3-methoxypyrazine 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 C5 c3 M 3 2 1 1.540 111.208 180.000 -0.05190 5 H3 h1 E 4 3 2 1.079 76.826 0.000 0.07585 6 H4 h1 E 4 3 2 1.081 121.818 105.791 0.04168 7 H5 h1 E 4 3 2 1.081 122.569 -105.729 0.04680 8 O1 os M 4 3 2 1.411 28.765 -179.241 -0.22666 9 C2 ca M 8 4 3 1.333 118.332 -179.040 0.43917 10 C1 ca M 9 8 4 1.421 116.784 179.492 0.05719 11 C6 c3 3 10 9 8 1.508 121.759 0.844 0.07799 12 H6 hc E 11 10 9 1.084 109.594 -42.262 -0.01368 13 H7 hc E 11 10 9 1.084 107.240 -159.175 0.00254 14 C7 c3 3 11 10 9 1.534 112.674 79.946 -0.12019 15 H8 hc E 14 11 10 1.085 110.339 179.021 0.03703 16 H9 hc E 14 11 10 1.085 110.753 59.409 0.03591 17 H10 hc E 14 11 10 1.084 111.160 -61.202 0.02179 18 N2 nb M 10 9 8 1.301 118.977 -180.000 -0.30494 19 C4 ca M 18 10 9 1.338 118.922 -0.054 0.07591 20 H2 h4 E 19 18 10 1.074 117.162 179.982 0.04971 21 C3 ca M 19 18 10 1.363 120.983 0.101 0.00215 22 H1 h4 E 21 19 18 1.074 121.857 179.886 0.07238 23 N1 nb M 21 19 18 1.338 121.417 0.001 -0.31873 LOOP N1 C2 IMPROPER C1 N1 C2 O1 C6 C2 C1 N2 C3 H2 C4 N2 C4 H1 C3 N1 DONE STOP 2-isobutyl-3-methoxypyrazine 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 C8 c3 M 3 2 1 1.540 111.208 180.000 -0.26930 5 H9 hc E 4 3 2 1.085 74.941 -64.877 0.05886 6 H10 hc E 4 3 2 1.086 101.148 40.776 0.05684 7 H11 hc E 4 3 2 1.087 37.696 145.545 0.06972 8 C7 c3 M 4 3 2 1.531 142.256 -169.925 0.34525 9 H8 hc E 8 4 3 1.087 107.852 153.911 -0.02497 10 C9 c3 3 8 4 3 1.531 110.653 35.491 -0.41435 11 H12 hc E 10 8 4 1.086 110.630 57.976 0.09628 12 H13 hc E 10 8 4 1.085 111.932 178.245 0.10059 13 H14 hc E 10 8 4 1.088 110.901 -61.674 0.09837 14 C6 c3 M 8 4 3 1.543 109.750 -88.693 -0.35096 15 H6 hc E 14 8 4 1.085 108.735 -50.369 0.07801 16 H7 hc E 14 8 4 1.084 109.474 67.134 0.10140 17 C1 ca M 14 8 4 1.508 114.627 -172.258 0.21626 18 C2 ca M 17 14 8 1.422 121.613 77.436 0.40830 19 O1 os S 18 17 14 1.333 116.852 0.241 -0.24015 20 C5 c3 3 19 18 17 1.410 118.348 179.453 -0.03045 21 H3 h1 E 20 19 18 1.079 105.572 -179.786 0.07050 22 H4 h1 E 20 19 18 1.081 110.859 -60.501 0.03970 23 H5 h1 E 20 19 18 1.082 110.925 60.845 0.04146 24 N1 nb M 18 17 14 1.294 122.653 -180.000 -0.31125 25 C3 ca M 24 18 17 1.337 117.107 0.000 -0.01245 26 H1 h4 E 25 24 18 1.075 116.813 180.000 0.07758 27 C4 ca M 25 24 18 1.364 121.413 -0.246 0.06291 28 H2 h4 E 27 25 24 1.074 121.839 -179.688 0.05763 29 N2 nb M 27 25 24 1.338 120.983 0.155 -0.32579 LOOP N2 C1 IMPROPER C6 C2 C1 N2 C1 N1 C2 O1 C4 H1 C3 N1 C3 H2 C4 N2 DONE STOP 9-methyladenine 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 N3 nh M 3 2 1 1.540 111.208 180.000 -0.59047 5 H2 hn E 4 3 2 0.994 88.905 0.000 0.27501 6 H3 hn E 4 3 2 0.993 31.112 -180.000 0.26796 7 C4 ca M 4 3 2 1.341 151.829 180.000 0.51165 8 N1 nb M 7 4 3 1.327 119.014 180.000 -0.53438 9 C1 ca M 8 7 4 1.328 118.574 -180.000 0.38839 10 H1 h5 E 9 8 7 1.075 115.127 180.000 0.02814 11 N2 nb M 9 8 7 1.312 128.747 0.000 -0.51643 12 C2 ca M 11 9 8 1.330 111.617 0.000 0.35538 13 C3 ca M 12 11 9 1.377 126.413 0.000 -0.05930 14 N4 nc M 13 12 11 1.380 110.760 180.000 -0.36924 15 C5 cd M 14 13 12 1.281 103.867 0.000 0.09425 16 H4 h5 E 15 14 13 1.073 124.965 -180.000 0.09367 17 N5 na M 15 14 13 1.370 114.340 0.000 -0.00266 18 C6 c3 M 17 15 14 1.447 128.011 -180.000 -0.22014 19 H5 h1 E 18 17 15 1.081 110.364 -119.969 0.09494 20 H6 h1 E 18 17 15 1.082 110.341 119.580 0.09482 21 H7 h1 E 18 17 15 1.081 108.761 -0.168 0.08841 LOOP C3 C4 N5 C2 IMPROPER C4 H2 N3 H3 C3 N1 C4 N3 H1 N2 C1 N1 C3 N5 C2 N2 C2 C4 C3 N4 H4 N5 C5 N4 C6 C2 N5 C5 DONE STOP 1-methylthymine 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 O2 o M 3 2 1 1.540 111.208 180.000 -0.37413 5 C2 c M 4 3 2 1.196 84.242 0.048 0.44028 6 N2 n M 5 4 3 1.384 120.780 -179.967 -0.41350 7 H1 hn E 6 5 4 0.998 116.537 -0.056 0.25396 8 C1 c M 6 5 4 1.372 128.293 179.944 0.42278 9 O1 o E 8 6 5 1.197 121.897 -180.000 -0.37860 10 N1 n M 8 6 5 1.372 114.231 0.000 0.01981 11 C6 c3 3 10 8 6 1.457 119.528 -179.955 -0.15458 12 H6 h1 E 11 10 8 1.083 110.219 -119.925 0.06841 13 H7 h1 E 11 10 8 1.083 110.262 119.315 0.06849 14 H8 h1 E 11 10 8 1.076 108.397 -0.372 0.07717 15 C5 cd M 10 8 6 1.381 121.129 -0.048 -0.15216 16 H5 h4 E 15 10 8 1.074 113.973 -179.993 0.14066 17 C3 cc M 15 10 8 1.331 124.650 0.054 -0.01306 18 C4 c3 M 17 15 10 1.502 124.398 179.996 -0.23377 19 H2 hc E 18 17 15 1.084 110.802 120.519 0.07540 20 H3 hc E 18 17 15 1.084 110.921 -0.097 0.07757 21 H4 hc E 18 17 15 1.084 110.789 -120.667 0.07528 LOOP C3 C2 IMPROPER C3 N2 C2 O2 C2 C1 N2 H1 N2 N1 C1 O1 C6 C1 N1 C5 C3 H5 C5 N1 C4 C2 C3 C5 DONE STOP methylindole 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 N1 na M 3 2 1 1.540 111.208 180.000 -0.33996 5 H1 hn E 4 3 2 0.993 54.965 -0.000 0.25838 6 C1 cc M 4 3 2 1.377 180.000 90.000 0.26247 7 C9 c3 3 6 4 3 1.495 120.596 90.000 -0.24661 8 H7 hc E 7 6 4 1.087 111.254 -60.105 0.06992 9 H8 hc E 7 6 4 1.082 110.210 -180.000 0.08018 10 H9 hc E 7 6 4 1.087 111.254 60.105 0.06990 11 C2 cd M 6 4 3 1.351 109.146 -90.000 -0.43427 12 H2 ha E 11 6 4 1.071 125.686 180.000 0.16129 13 C3 ca M 11 6 4 1.443 107.398 0.000 0.19254 14 C4 ca M 13 11 6 1.397 134.361 180.000 -0.19615 15 H3 ha E 14 13 11 1.076 120.427 0.000 0.11147 16 C5 ca M 14 13 11 1.376 119.085 179.952 -0.11157 17 H4 ha E 16 14 13 1.076 119.872 179.999 0.08980 18 C6 ca M 16 14 13 1.403 120.915 0.048 -0.10502 19 H5 ha E 18 16 14 1.075 119.362 179.951 0.08986 20 C7 ca M 18 16 14 1.377 121.147 0.000 -0.17879 21 H6 ha E 20 18 16 1.076 121.083 180.000 0.10786 22 C8 ca M 20 18 16 1.391 117.555 -0.047 0.11869 LOOP C8 N1 C8 C3 IMPROPER C8 C1 N1 H1 C9 C2 C1 N1 C3 C1 C2 H2 C4 C8 C3 C2 C3 C5 C4 H3 C4 C6 C5 H4 C5 C7 C6 H5 C6 C8 C7 H6 C3 C7 C8 N1 DONE STOP methylimidazole 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 C4 c3 M 3 2 1 1.540 111.208 180.000 -0.24659 5 H4 hc E 4 3 2 1.087 61.534 -67.085 0.06300 6 H5 hc E 4 3 2 1.086 61.448 66.849 0.06303 7 H6 hc E 4 3 2 1.080 87.135 179.894 0.08206 8 C1 cc M 4 3 2 1.495 164.123 0.000 0.32783 9 N1 nd M 8 4 3 1.291 125.727 179.945 -0.41785 10 C2 cd M 9 8 4 1.373 105.877 179.976 0.09976 11 H1 h4 E 10 9 8 1.070 121.278 -179.967 0.06698 12 C3 cc M 10 9 8 1.347 110.442 0.028 -0.27836 13 H2 h4 E 12 10 9 1.068 132.602 179.932 0.15278 14 N2 na M 12 10 9 1.375 105.077 -0.017 -0.11158 15 H3 hn E 14 12 10 0.993 126.442 179.884 0.19894 LOOP N2 C1 IMPROPER C4 N2 C1 N1 C3 H1 C2 N1 C2 H2 C3 N2 C3 C1 N2 H3 DONE STOP N-propyl guanidine 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 N2 nh M 3 2 1 1.540 111.208 180.000 -0.75485 5 H2 hn E 4 3 2 0.991 173.979 180.000 0.29332 6 H3 hn E 4 3 2 0.992 56.390 -180.000 0.30193 7 C1 c2 M 4 3 2 1.374 66.122 -0.000 0.61555 8 N3 n2 S 7 4 3 1.269 125.879 -180.000 -0.65572 9 H4 hn E 8 7 4 1.002 111.636 0.000 0.25095 10 N1 nh M 7 4 3 1.362 113.878 0.000 -0.39478 11 H1 hn E 10 7 4 0.992 119.458 0.000 0.20182 12 C2 c3 M 10 7 4 1.447 122.064 -180.000 0.04862 13 H5 h1 E 12 10 7 1.085 109.640 -58.404 0.02307 14 H6 h1 E 12 10 7 1.085 109.640 58.404 0.02307 15 C3 c3 M 12 10 7 1.525 110.261 180.000 0.16474 16 H7 hc E 15 12 10 1.089 109.314 -58.301 -0.02074 17 H8 hc E 15 12 10 1.089 109.314 58.301 -0.02073 18 C4 c3 M 15 12 10 1.528 112.230 -180.000 -0.23283 19 H9 hc E 18 15 12 1.085 110.983 180.000 0.05397 20 H10 hc E 18 15 12 1.085 111.125 -60.043 0.05131 21 H11 hc E 18 15 12 1.085 111.125 60.043 0.05130 LOOP IMPROPER N3 N2 C1 N1 DONE STOP acetonitrile 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 C2 c3 M 3 2 1 1.540 111.208 180.000 -0.21179 5 H1 hc E 4 3 2 1.082 138.871 33.422 0.09165 6 H2 hc E 4 3 2 1.082 93.974 158.711 0.09174 7 H3 hc E 4 3 2 1.082 93.974 -91.805 0.09193 8 C1 c1 M 4 3 2 1.467 29.017 33.422 0.27485 9 N1 n1 M 8 4 3 1.134 179.987 17.351 -0.33838 LOOP IMPROPER DONE STOP propionitrile 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 C3 c3 M 3 2 1 1.540 111.208 180.000 -0.06711 5 H3 hc E 4 3 2 1.084 151.516 148.523 0.02514 6 H4 hc E 4 3 2 1.084 43.219 144.319 0.02699 7 H5 hc E 4 3 2 1.083 87.194 23.602 0.02699 8 C2 c3 M 4 3 2 1.531 85.206 -87.784 0.07481 9 H1 hc E 8 4 3 1.083 110.711 145.494 0.02382 10 H2 hc E 8 4 3 1.084 110.707 -95.682 0.02396 11 C1 c1 M 8 4 3 1.473 112.215 24.895 0.18458 12 N1 n1 M 11 8 4 1.135 179.591 2.984 -0.31918 LOOP IMPROPER DONE STOP butyronitrile 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 C4 c3 M 3 2 1 1.540 111.208 180.000 -0.19004 5 H5 hc E 4 3 2 1.084 94.072 91.907 0.04590 6 H6 hc E 4 3 2 1.085 140.617 -32.790 0.04359 7 H7 hc E 4 3 2 1.086 95.441 -159.822 0.04350 8 C3 c3 M 4 3 2 1.527 29.340 -34.710 0.18880 9 H3 hc E 8 4 3 1.085 110.070 0.136 -0.02175 10 H4 hc E 8 4 3 1.084 110.060 117.601 -0.02183 11 C2 c3 M 8 4 3 1.536 111.634 -121.125 -0.10558 12 H1 hc E 11 8 4 1.085 110.599 -59.284 0.06202 13 H2 hc E 11 8 4 1.085 110.599 59.327 0.06213 14 C1 c1 M 11 8 4 1.473 112.367 -179.999 0.22205 15 N1 n1 M 14 11 8 1.136 179.482 0.016 -0.32880 LOOP IMPROPER DONE STOP nitroethane 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.07620 5 H1 hc E 4 3 2 1.083 71.416 -61.412 0.03034 6 H2 hc E 4 3 2 1.084 180.000 90.000 0.04116 7 H3 hc E 4 3 2 1.082 71.414 -180.000 0.03055 8 C2 c3 M 4 3 2 1.523 70.920 59.302 0.02986 9 H4 h1 E 8 4 3 1.077 112.123 117.236 0.02558 10 H5 h1 E 8 4 3 1.078 112.080 -117.190 0.02568 11 N1 no M 8 4 3 1.486 109.166 0.007 0.46820 12 O2 o E 11 8 4 1.193 117.199 89.108 -0.28754 13 O1 o M 11 8 4 1.193 117.183 -88.793 -0.28762 LOOP IMPROPER DONE STOP 1-nitropropane 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 C3 c3 M 3 2 1 1.540 111.208 180.000 -0.18241 5 H5 hc E 4 3 2 1.086 173.680 135.339 0.04926 6 H6 hc E 4 3 2 1.084 67.719 -179.315 0.04617 7 H7 hc E 4 3 2 1.085 70.174 60.798 0.04929 8 C2 c3 M 4 3 2 1.528 74.745 -59.190 0.15142 9 H3 hc E 8 4 3 1.085 110.257 0.690 -0.00691 10 H4 hc E 8 4 3 1.084 110.259 -117.940 -0.00695 11 C1 c3 M 8 4 3 1.528 111.100 121.365 -0.15694 12 H1 h1 E 11 8 4 1.078 111.971 -62.651 0.07028 13 H2 h1 E 11 8 4 1.078 111.948 62.642 0.07012 14 N1 no M 11 8 4 1.485 109.359 179.997 0.50081 15 O2 o E 14 11 8 1.193 117.213 -89.210 -0.29202 16 O1 o M 14 11 8 1.193 117.208 88.659 -0.29213 LOOP IMPROPER DONE STOP 2-nitropropane 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.21104 5 H1 hc E 4 3 2 1.083 71.823 61.892 0.06737 6 H2 hc E 4 3 2 1.084 180.000 90.000 0.05336 7 H3 hc E 4 3 2 1.082 71.130 -180.000 0.05607 8 C2 c3 M 4 3 2 1.524 68.848 -57.584 0.19810 9 H4 h1 E 8 4 3 1.078 110.903 123.607 -0.00835 10 C3 c3 3 8 4 3 1.523 113.510 -2.128 -0.21373 11 H5 hc E 10 8 4 1.085 111.141 -177.867 0.05427 12 H6 hc E 10 8 4 1.082 110.910 -56.642 0.05675 13 H7 hc E 10 8 4 1.084 108.886 63.137 0.06796 14 N1 no M 8 4 3 1.499 108.512 -122.926 0.47083 15 O2 o E 14 8 4 1.194 117.314 61.934 -0.29209 16 O1 o M 14 8 4 1.192 117.499 -118.185 -0.29949 LOOP IMPROPER DONE STOP 1-nitrobutane 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 C4 c3 M 3 2 1 1.540 111.208 180.000 -0.22552 5 H7 hc E 4 3 2 1.086 2.299 80.754 0.05084 6 H8 hc E 4 3 2 1.085 105.670 -119.731 0.05599 7 H9 hc E 4 3 2 1.086 109.533 124.327 0.05100 8 C3 c3 M 4 3 2 1.528 111.542 0.847 0.13375 9 H5 hc E 8 4 3 1.088 109.446 -59.306 -0.01050 10 H6 hc E 8 4 3 1.087 109.477 -175.723 -0.01067 11 C2 c3 M 8 4 3 1.531 112.296 62.452 0.02156 12 H3 hc E 11 8 4 1.085 110.051 59.182 0.01782 13 H4 hc E 11 8 4 1.085 110.107 -59.157 0.01820 14 C1 c3 M 11 8 4 1.527 111.389 179.955 -0.19124 15 H1 h1 E 14 11 8 1.078 112.042 62.629 0.07550 16 H2 h1 E 14 11 8 1.078 111.996 -62.749 0.07610 17 N1 no M 14 11 8 1.485 109.313 179.947 0.53226 18 O2 o E 17 14 11 1.192 117.286 -89.870 -0.29738 19 O1 o M 17 14 11 1.193 117.173 88.061 -0.29771 LOOP IMPROPER DONE STOP nitrobenzene 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 O1 o M 3 2 1 1.540 111.208 180.000 -0.28563 5 N1 no M 4 3 2 1.194 155.345 -179.885 0.47335 6 O2 o E 5 4 3 1.194 124.612 179.870 -0.28575 7 C1 ca M 5 4 3 1.459 117.719 -0.130 0.07356 8 C2 ca M 7 5 4 1.383 118.870 -179.946 -0.13786 9 H1 ha E 8 7 5 1.071 120.000 0.000 0.10651 10 C3 ca M 8 7 5 1.383 118.542 -180.000 -0.04125 11 H2 ha E 10 8 7 1.075 119.683 180.000 0.08569 12 C4 ca M 10 8 7 1.387 120.106 0.000 -0.09477 13 H3 ha E 12 10 8 1.075 119.801 180.000 0.09311 14 C5 ca M 12 10 8 1.387 120.464 0.000 -0.04030 15 H4 ha E 14 12 10 1.073 120.282 180.000 0.08535 16 C6 ca M 14 12 10 1.383 120.051 0.000 -0.13856 17 H5 ha E 16 14 12 1.071 121.476 180.000 0.10657 LOOP C6 C1 IMPROPER C1 O1 N1 O2 C6 C2 C1 N1 C1 C3 C2 H1 C4 C2 C3 H2 C5 C3 C4 H3 C4 C6 C5 H4 C5 C1 C6 H5 DONE STOP 2-nitrotoluene 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 O1 o M 3 2 1 1.540 111.208 180.000 -0.29590 5 N1 no M 4 3 2 1.194 141.495 -36.022 0.52564 6 O2 o E 5 4 3 1.194 124.183 -140.695 -0.30186 7 C2 ca M 5 4 3 1.460 118.212 40.166 -0.05000 8 C1 ca M 7 5 4 1.396 121.379 -23.584 0.15724 9 C7 c3 3 8 7 5 1.513 125.465 -1.508 -0.30850 10 H5 hc E 9 8 7 1.083 109.214 -168.330 0.08250 11 H6 hc E 9 8 7 1.082 111.136 71.728 0.09973 12 H7 hc E 9 8 7 1.082 111.903 -48.060 0.09983 13 C6 ca M 8 7 5 1.393 115.878 179.647 -0.14517 14 H4 ha E 13 8 7 1.074 118.512 179.196 0.10311 15 C5 ca M 13 8 7 1.383 122.216 -0.701 -0.06674 16 H3 ha E 15 13 8 1.075 119.545 -179.573 0.09203 17 C4 ca M 15 13 8 1.385 120.366 0.695 -0.07325 18 H2 ha E 17 15 13 1.074 120.844 179.849 0.09080 19 C3 ca M 17 15 13 1.379 119.088 0.137 -0.12457 20 H1 ha E 19 17 15 1.072 121.076 179.322 0.11510 LOOP C3 C2 IMPROPER C2 O1 N1 O2 C3 C1 C2 N1 C7 C6 C1 C2 C5 C1 C6 H4 C6 C4 C5 H3 C5 C3 C4 H2 C4 C2 C3 H1 DONE STOP 3-nitrotoluene 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 C2 ca M 3 2 1 1.540 111.208 180.000 -0.26068 5 H1 ha E 4 3 2 1.071 146.384 0.000 0.12776 6 C1 ca M 4 3 2 1.385 25.344 -0.000 0.26265 7 C7 c3 3 6 4 3 1.511 121.119 -180.000 -0.28575 8 H5 hc E 7 6 4 1.086 111.012 120.179 0.07878 9 H6 hc E 7 6 4 1.086 111.012 -120.179 0.07878 10 H7 hc E 7 6 4 1.083 111.311 0.000 0.08156 11 C6 ca M 6 4 3 1.393 118.296 0.000 -0.20236 12 H4 ha E 11 6 4 1.076 119.267 -180.000 0.11320 13 C5 ca M 11 6 4 1.383 121.507 0.000 -0.02215 14 H3 ha E 13 11 6 1.074 120.095 -180.000 0.08816 15 C4 ca M 13 11 6 1.385 120.290 0.000 -0.17440 16 H2 ha E 15 13 11 1.071 121.765 -180.000 0.11626 17 C3 ca M 15 13 11 1.381 117.868 0.000 0.08856 18 N1 no M 17 15 13 1.459 118.812 -180.000 0.49450 19 O2 o E 18 17 15 1.194 117.662 0.000 -0.29376 20 O1 o M 18 17 15 1.193 117.792 180.000 -0.29110 LOOP C3 C2 IMPROPER C3 C1 C2 H1 C7 C6 C1 C2 C5 C1 C6 H4 C6 C4 C5 H3 C5 C3 C4 H2 C4 C2 C3 N1 C3 O2 N1 O1 DONE STOP N'N-dimethyl formamide 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 O1 o M 3 2 1 1.540 111.208 180.000 -0.35224 5 C1 c M 4 3 2 1.197 0.000 -90.000 0.22631 6 H1 h5 E 5 4 3 1.092 121.827 45.000 0.02774 7 N1 n M 5 4 3 1.346 124.954 45.000 0.03871 8 C3 c3 3 7 5 4 1.453 117.811 0.000 -0.17453 9 H5 h1 E 8 7 5 1.081 109.339 -180.000 0.07351 10 H6 h1 E 8 7 5 1.083 110.764 -59.910 0.06901 11 H7 h1 E 8 7 5 1.084 110.748 59.938 0.06897 12 C2 c3 M 7 5 4 1.451 120.052 -180.000 -0.17919 13 H2 h1 E 12 7 5 1.079 109.217 180.000 0.08707 14 H3 h1 E 12 7 5 1.085 111.601 -60.835 0.05731 15 H4 h1 E 12 7 5 1.085 111.601 60.835 0.05734 LOOP IMPROPER H1 N1 C1 O1 DONE STOP N-methylformamide 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 O1 o M 3 2 1 1.540 111.208 180.000 -0.36386 5 C1 c M 4 3 2 1.195 0.000 -90.000 0.27385 6 H1 h5 E 5 4 3 1.092 122.089 45.000 0.04070 7 N1 n M 5 4 3 1.347 125.083 45.000 -0.21436 8 H2 hn E 7 5 4 0.996 115.986 -0.064 0.20063 9 C2 c3 M 7 5 4 1.446 124.369 179.904 -0.14116 10 H3 h1 E 9 7 5 1.082 108.559 179.972 0.07974 11 H4 h1 E 9 7 5 1.084 111.785 -61.073 0.06226 12 H5 h1 E 9 7 5 1.085 111.802 61.136 0.06218 LOOP IMPROPER H1 N1 C1 O1 DONE STOP acetamide 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 C2 c3 M 3 2 1 1.540 111.208 180.000 -0.32783 5 H1 hc E 4 3 2 1.080 137.644 32.882 0.08288 6 H2 hc E 4 3 2 1.085 94.651 158.582 0.09169 7 H3 hc E 4 3 2 1.085 94.652 -92.915 0.09192 8 C1 c M 4 3 2 1.514 28.717 32.882 0.56120 9 N1 n B 8 4 3 1.356 114.917 -0.024 -0.65559 10 H4 hn E 9 8 4 0.995 118.541 -179.919 0.28047 11 H5 hn E 9 8 4 0.993 122.786 0.017 0.28084 12 O1 o M 8 4 3 1.198 122.883 -179.901 -0.40558 LOOP IMPROPER C2 N1 C1 O1 DONE STOP Z-N-methylacetamide 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 C2 c3 M 3 2 1 1.540 111.208 180.000 -0.30177 5 H1 hc E 4 3 2 1.080 137.644 32.882 0.08780 6 H2 hc E 4 3 2 1.086 94.805 158.602 0.07610 7 H3 hc E 4 3 2 1.085 94.810 -92.915 0.07610 8 C1 c M 4 3 2 1.515 28.699 32.882 0.43923 9 O1 o E 8 4 3 1.201 122.615 -179.983 -0.38192 10 N1 n M 8 4 3 1.352 115.224 0.020 -0.27093 11 H4 hn E 10 8 4 0.992 119.423 -0.002 0.20406 12 C3 c3 M 10 8 4 1.447 121.535 -179.985 -0.15191 13 H5 h1 E 12 10 8 1.083 108.657 179.999 0.07956 14 H6 h1 E 12 10 8 1.083 110.970 -60.219 0.07185 15 H7 h1 E 12 10 8 1.083 110.953 60.258 0.07182 LOOP IMPROPER C2 N1 C1 O1 DONE STOP propionamide 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 C3 c3 M 3 2 1 1.540 111.208 180.000 -0.16387 5 H3 hc E 4 3 2 1.086 152.258 -148.511 0.04582 6 H4 hc E 4 3 2 1.082 43.806 -144.124 0.04137 7 H5 hc E 4 3 2 1.082 86.451 -23.979 0.04145 8 C2 c3 M 4 3 2 1.524 84.388 87.468 0.01308 9 H1 hc E 8 4 3 1.087 110.607 -145.584 0.01506 10 H2 hc E 8 4 3 1.087 110.585 97.052 0.01527 11 C1 c M 8 4 3 1.519 112.870 -24.255 0.48673 12 N1 n B 11 8 4 1.356 114.741 179.969 -0.65729 13 H6 hn E 12 11 8 0.995 118.565 179.989 0.28700 14 H7 hn E 12 11 8 0.993 122.708 0.072 0.26896 15 O1 o M 11 8 4 1.198 123.233 -0.008 -0.39357 LOOP IMPROPER C2 N1 C1 O1 DONE STOP thioanisole 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.13563 5 H1 h1 E 4 3 2 1.082 71.297 -61.059 0.10393 6 H2 h1 E 4 3 2 1.082 180.000 90.000 0.05870 7 H3 h1 E 4 3 2 1.082 69.890 -180.000 0.05889 8 S1 ss M 4 3 2 1.805 68.315 55.296 -0.15019 9 C2 ca M 8 4 3 1.779 104.221 118.083 0.06616 10 C3 ca M 9 8 4 1.394 116.374 179.998 -0.11737 11 H4 ha E 10 9 8 1.075 119.740 0.035 0.10653 12 C4 ca M 10 9 8 1.381 120.445 179.980 -0.09710 13 H5 ha E 12 10 9 1.075 119.431 -179.994 0.08638 14 C5 ca M 12 10 9 1.388 120.446 0.056 -0.04816 15 H6 ha E 14 12 10 1.075 120.380 179.995 0.07626 16 C6 ca M 14 12 10 1.381 119.211 -0.051 -0.16120 17 H7 ha E 16 14 12 1.076 120.109 180.000 0.09916 18 C7 ca M 16 14 12 1.389 120.728 0.048 -0.02072 19 H8 ha E 18 16 14 1.072 118.923 -179.968 0.07435 LOOP C7 C2 IMPROPER C7 C3 C2 S1 C4 C2 C3 H4 C5 C3 C4 H5 C4 C6 C5 H6 C5 C7 C6 H7 C6 C2 C7 H8 DONE STOP dimethyl sulfide 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.19295 5 H1 h1 E 4 3 2 1.082 133.281 32.298 0.09770 6 H2 h1 E 4 3 2 1.083 97.375 156.921 0.08299 7 H3 h1 E 4 3 2 1.084 97.369 -92.186 0.08297 8 S1 ss M 4 3 2 1.809 25.826 32.298 -0.14143 9 C2 c3 M 8 4 3 1.809 100.014 -0.021 -0.19298 10 H4 h1 E 9 8 4 1.082 107.445 -179.971 0.09781 11 H5 h1 E 9 8 4 1.083 111.133 -61.207 0.08294 12 H6 h1 E 9 8 4 1.083 111.184 61.125 0.08293 LOOP IMPROPER DONE STOP diethyl sulfide 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 C2 c3 M 3 2 1 1.540 111.208 180.000 -0.08852 5 H3 hc E 4 3 2 1.085 154.954 147.175 0.02135 6 H4 hc E 4 3 2 1.085 46.843 145.607 0.04069 7 H5 hc E 4 3 2 1.084 84.709 24.453 0.04068 8 C1 c3 M 4 3 2 1.527 83.719 -87.545 0.05050 9 H1 h1 E 8 4 3 1.084 110.158 142.055 0.02930 10 H2 h1 E 8 4 3 1.084 110.199 -98.988 0.02939 11 S1 ss M 8 4 3 1.817 110.494 21.575 -0.24706 12 C3 c3 M 11 8 4 1.817 100.396 179.983 0.05203 13 H6 h1 E 12 11 8 1.084 108.997 58.754 0.02877 14 H7 h1 E 12 11 8 1.084 108.983 -58.808 0.02870 15 C4 c3 M 12 11 8 1.526 110.494 -179.998 -0.08726 16 H8 hc E 15 12 11 1.085 110.036 -179.968 0.02080 17 H9 hc E 15 12 11 1.084 111.168 60.279 0.04031 18 H10 hc E 15 12 11 1.085 111.157 -60.309 0.04031 LOOP IMPROPER DONE STOP methyl ethyl sulfide 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 C2 c3 M 3 2 1 1.540 111.208 180.000 -0.16778 5 H3 hc E 4 3 2 1.085 154.928 147.070 0.04491 6 H4 hc E 4 3 2 1.084 46.813 145.566 0.06030 7 H5 hc E 4 3 2 1.084 84.709 24.453 0.06032 8 C1 c3 M 4 3 2 1.525 83.753 -87.543 0.00705 9 H1 h1 E 8 4 3 1.085 110.234 142.053 0.05677 10 H2 h1 E 8 4 3 1.084 110.259 -98.926 0.05682 11 S1 ss M 8 4 3 1.817 110.495 21.570 -0.18023 12 C3 c3 M 11 8 4 1.809 100.210 179.987 -0.19046 13 H6 h1 E 12 11 8 1.082 107.494 179.998 0.11027 14 H7 h1 E 12 11 8 1.083 111.183 -61.102 0.07104 15 H8 h1 E 12 11 8 1.083 111.166 61.105 0.07099 LOOP IMPROPER DONE STOP dipropyl sulfide 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 C3 c3 M 3 2 1 1.540 111.208 180.000 -0.29412 5 H5 hc E 4 3 2 1.085 95.502 92.176 0.06858 6 H6 hc E 4 3 2 1.087 137.100 -31.455 0.06522 7 H7 hc E 4 3 2 1.087 98.200 -158.970 0.06535 8 C2 c3 M 4 3 2 1.529 25.919 -36.235 0.19311 9 H3 hc E 8 4 3 1.086 109.639 -1.815 -0.00799 10 H4 hc E 8 4 3 1.086 109.638 115.052 -0.00781 11 C1 c3 M 8 4 3 1.528 111.994 -123.382 -0.03525 12 H1 h1 E 11 8 4 1.085 110.052 -59.357 0.04643 13 H2 h1 E 11 8 4 1.084 110.089 59.323 0.04644 14 S1 ss M 11 8 4 1.817 110.804 -179.971 -0.27964 15 C4 c3 M 14 11 8 1.817 100.327 179.987 -0.03601 16 H8 h1 E 15 14 11 1.085 109.028 58.684 0.04660 17 H9 h1 E 15 14 11 1.085 109.029 -58.723 0.04639 18 C5 c3 M 15 14 11 1.529 110.840 179.993 0.19298 19 H10 hc E 18 15 14 1.086 109.310 58.239 -0.00769 20 H11 hc E 18 15 14 1.087 109.306 -58.249 -0.00777 21 C6 c3 M 18 15 14 1.528 111.992 -179.975 -0.29318 22 H12 hc E 21 18 15 1.086 110.856 -179.978 0.06818 23 H13 hc E 21 18 15 1.085 111.283 60.108 0.06506 24 H14 hc E 21 18 15 1.086 111.224 -60.185 0.06514 LOOP IMPROPER DONE STOP dimethyl disulfide 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.15345 5 H1 h1 E 4 3 2 1.083 147.557 180.000 0.09430 6 H2 h1 E 4 3 2 1.081 90.477 -51.762 0.07458 7 H3 h1 E 4 3 2 1.081 86.712 58.180 0.06444 8 S2 ss M 4 3 2 1.816 41.250 -174.728 -0.07995 9 S1 ss M 8 4 3 2.053 103.085 -0.000 -0.08034 10 C2 c3 M 9 8 4 1.815 103.094 86.993 -0.15081 11 H4 h1 E 10 9 8 1.084 106.397 177.062 0.09315 12 H5 h1 E 10 9 8 1.082 111.418 -64.318 0.07399 13 H6 h1 E 10 9 8 1.080 110.738 58.373 0.06409 LOOP IMPROPER DONE STOP diethyl disulfide 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 C2 c3 M 3 2 1 1.540 111.208 180.000 -0.06915 5 H3 hc E 4 3 2 1.085 139.266 127.712 0.02368 6 H4 hc E 4 3 2 1.084 96.620 -0.053 0.03185 7 H5 hc E 4 3 2 1.085 93.647 -108.920 0.03678 8 C1 c3 M 4 3 2 1.526 29.641 122.553 0.02001 9 H1 h1 E 8 4 3 1.081 110.920 116.200 0.03769 10 H2 h1 E 8 4 3 1.082 110.559 -123.594 0.03990 11 S2 ss M 8 4 3 1.827 109.402 -3.401 -0.12081 12 S1 ss M 11 8 4 2.052 103.212 177.438 -0.12102 13 C3 c3 M 12 11 8 1.826 103.234 88.273 0.02195 14 H6 h1 E 13 12 11 1.082 108.405 56.343 0.03721 15 H7 h1 E 13 12 11 1.081 109.143 -61.441 0.03892 16 C4 c3 M 13 12 11 1.526 109.410 177.423 -0.06798 17 H8 hc E 16 13 12 1.085 109.695 -179.830 0.02324 18 H9 hc E 16 13 12 1.084 111.380 60.591 0.03148 19 H10 hc E 16 13 12 1.084 111.221 -60.280 0.03625 LOOP IMPROPER DONE STOP trimethyl phosphate 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 C1 c3 M 3 2 1 1.540 111.208 180.000 0.03146 5 H1 h1 E 4 3 2 1.079 163.817 28.185 0.05505 6 H2 h1 E 4 3 2 1.081 71.995 128.520 0.03385 7 H3 h1 E 4 3 2 1.082 83.633 -117.947 0.03548 8 O2 os M 4 3 2 1.420 58.974 -0.000 -0.26185 9 P1 p5 M 8 4 3 1.573 121.026 0.000 0.74775 10 O1 o E 9 8 4 1.453 115.442 44.846 -0.42982 11 O4 os S 9 8 4 1.572 102.900 -81.822 -0.26319 12 C3 c3 3 11 9 8 1.420 121.083 171.517 0.03783 13 H7 h1 E 12 11 9 1.079 106.560 -172.159 0.05337 14 H8 h1 E 12 11 9 1.080 110.318 -52.558 0.03233 15 H9 h1 E 12 11 9 1.082 109.995 69.070 0.03378 16 O3 os M 9 8 4 1.573 102.897 171.484 -0.26362 17 C2 c3 M 16 9 8 1.421 121.033 -81.789 0.03913 18 H4 h1 E 17 16 9 1.079 106.466 -172.122 0.05307 19 H5 h1 E 17 16 9 1.080 110.313 -52.608 0.03191 20 H6 h1 E 17 16 9 1.082 109.991 69.111 0.03347 LOOP IMPROPER DONE STOP triethyl phosphate 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 C2 c3 M 3 2 1 1.540 111.208 180.000 -0.23239 5 H3 hc E 4 3 2 1.086 123.397 -179.747 0.05386 6 H4 hc E 4 3 2 1.084 98.706 61.138 0.06946 7 H5 hc E 4 3 2 1.083 108.012 -51.740 0.06437 8 C1 c3 M 4 3 2 1.513 14.780 -154.364 0.26132 9 H1 h1 E 8 4 3 1.083 111.171 141.698 -0.00188 10 H2 h1 E 8 4 3 1.081 111.654 -96.654 -0.00544 11 O2 os M 8 4 3 1.429 107.883 22.838 -0.26689 12 P1 p5 M 11 8 4 1.573 121.376 -173.340 0.58380 13 O1 o E 12 11 8 1.453 115.430 45.062 -0.41005 14 O4 os S 12 11 8 1.573 102.893 -81.600 -0.26817 15 C5 c3 3 14 12 11 1.429 121.364 171.692 0.26315 16 H11 h1 E 15 14 12 1.083 108.524 66.120 -0.00245 17 H12 h1 E 15 14 12 1.081 108.811 -52.036 -0.00592 18 C6 c3 3 15 14 12 1.513 107.899 -173.343 -0.23007 19 H13 hc E 18 15 14 1.086 109.910 -179.496 0.05296 20 H14 hc E 18 15 14 1.084 110.608 60.667 0.06875 21 H15 hc E 18 15 14 1.084 110.631 -59.653 0.06377 22 O3 os M 12 11 8 1.573 102.896 171.711 -0.26860 23 C3 c3 M 22 12 11 1.429 121.365 -81.588 0.26499 24 H6 h1 E 23 22 12 1.083 108.529 66.116 -0.00331 25 H7 h1 E 23 22 12 1.082 108.789 -52.059 -0.00671 26 C4 c3 M 23 22 12 1.513 107.906 -173.348 -0.22890 27 H8 hc E 26 23 22 1.085 109.897 -179.572 0.05268 28 H9 hc E 26 23 22 1.084 110.537 60.634 0.06835 29 H10 hc E 26 23 22 1.083 110.595 -59.627 0.06332 LOOP IMPROPER DONE STOP tripropyl phosphate 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 C3 c3 M 3 2 1 1.540 111.208 180.000 -0.22140 5 H5 hc E 4 3 2 1.085 164.145 26.651 0.05698 6 H6 hc E 4 3 2 1.086 85.511 -120.165 0.04861 7 H7 hc E 4 3 2 1.086 75.440 130.099 0.04894 8 C2 c3 M 4 3 2 1.529 54.854 -0.000 0.11990 9 H3 hc E 8 4 3 1.086 110.207 113.551 -0.00384 10 H4 hc E 8 4 3 1.085 110.297 -128.553 -0.00624 11 C1 c3 M 8 4 3 1.516 111.812 -7.387 0.14471 12 H1 h1 E 11 8 4 1.084 110.957 -60.487 0.01315 13 H2 h1 E 11 8 4 1.082 111.482 60.794 0.00847 14 O2 os M 11 8 4 1.427 108.115 -179.496 -0.31743 15 P1 p5 M 14 11 8 1.573 121.418 -172.786 0.76610 16 O1 o E 15 14 11 1.453 115.429 45.247 -0.44166 17 O4 os S 15 14 11 1.573 102.895 -81.410 -0.31816 18 C7 c3 3 17 15 14 1.428 121.435 171.899 0.14887 19 H15 h1 E 18 17 15 1.084 108.549 66.700 0.01215 20 H16 h1 E 18 17 15 1.081 108.860 -51.478 0.00739 21 C8 c3 3 18 17 15 1.516 108.121 -172.784 0.11900 22 H17 hc E 21 18 17 1.085 108.624 58.590 -0.00404 23 H18 hc E 21 18 17 1.086 108.750 -57.451 -0.00665 24 C9 c3 3 21 18 17 1.528 111.818 -179.497 -0.22006 25 H19 hc E 24 21 18 1.085 110.753 -179.891 0.05686 26 H20 hc E 24 21 18 1.086 111.393 60.356 0.04815 27 H21 hc E 24 21 18 1.086 111.408 -60.065 0.04846 28 O3 os M 15 14 11 1.573 102.894 171.902 -0.31821 29 C4 c3 M 28 15 14 1.428 121.390 -81.435 0.14844 30 H8 h1 E 29 28 15 1.083 108.591 66.765 0.01225 31 H9 h1 E 29 28 15 1.081 108.960 -51.473 0.00727 32 C5 c3 M 29 28 15 1.517 108.085 -172.765 0.11971 33 H10 hc E 32 29 28 1.085 108.661 58.654 -0.00395 34 H11 hc E 32 29 28 1.086 108.744 -57.496 -0.00643 35 C6 c3 M 32 29 28 1.528 111.796 -179.458 -0.22397 36 H12 hc E 35 32 29 1.085 110.772 -179.907 0.05786 37 H13 hc E 35 32 29 1.086 111.432 60.319 0.04920 38 H14 hc E 35 32 29 1.086 111.389 -60.120 0.04958 LOOP IMPROPER DONE STOP 2,2-dichloroethenyl dimethyl phosphate 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 C1 c3 M 3 2 1 1.540 111.208 180.000 -0.00793 5 H1 h1 E 4 3 2 1.078 162.881 28.423 0.06476 6 H2 h1 E 4 3 2 1.080 71.932 128.913 0.04341 7 H3 h1 E 4 3 2 1.081 84.214 -117.518 0.05155 8 O2 os M 4 3 2 1.424 58.319 -0.000 -0.22501 9 P1 p5 M 8 4 3 1.565 121.681 0.000 0.70764 10 O1 o E 9 8 4 1.450 116.502 45.281 -0.40686 11 O3 os S 9 8 4 1.562 103.325 174.942 -0.25389 12 C2 c3 3 11 9 8 1.425 121.663 -81.355 0.02847 13 H4 h1 E 12 11 9 1.078 106.279 -171.394 0.06041 14 H5 h1 E 12 11 9 1.081 110.162 -51.978 0.03804 15 H6 h1 E 12 11 9 1.081 109.829 69.737 0.03898 16 O4 os M 9 8 4 1.597 102.515 -79.166 -0.24904 17 C3 c2 M 16 9 8 1.355 122.164 154.890 0.20659 18 H7 h4 E 17 16 9 1.072 116.796 -16.508 0.04008 19 C4 c2 M 17 16 9 1.314 121.272 164.908 -0.13120 20 Cl2 cl E 19 17 16 1.718 123.578 -1.085 0.00839 21 Cl1 cl M 19 17 16 1.726 120.399 178.478 -0.01440 LOOP IMPROPER C4 H7 C3 O4 C3 Cl2 C4 Cl1 DONE STOP dimethyl 4-bromo-2,5-dichlorophenyl thiophosphate 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 O2 oh M 3 2 1 1.540 111.208 180.000 -0.25484 5 H7 ho E 4 3 2 0.952 80.630 -158.844 0.26656 6 P1 p5 M 4 3 2 1.585 84.750 -43.485 0.17192 7 O3 oh S 6 4 3 1.583 100.869 87.087 -0.26092 8 H8 ho E 7 6 4 0.952 113.776 -91.160 0.28652 9 S1 s E 6 4 3 1.916 116.253 -40.541 -0.20805 10 O1 os M 6 4 3 1.592 105.525 -167.618 -0.16946 11 C1 ca M 10 6 4 1.372 127.567 -31.495 0.27418 12 C2 ca M 11 10 6 1.391 118.834 88.153 -0.28214 13 Cl2 cl E 12 11 10 1.743 117.783 0.497 0.00821 14 C3 ca M 12 11 10 1.387 121.487 179.087 0.28968 15 C8 c3 3 14 12 11 1.512 122.759 179.322 -0.12196 16 H4 hc E 15 14 12 1.083 110.107 -121.088 0.03972 17 H5 hc E 15 14 12 1.084 110.192 120.533 0.03867 18 H6 hc E 15 14 12 1.076 111.849 -0.265 0.04107 19 C4 ca M 14 12 11 1.396 116.753 -0.695 -0.18353 20 Br1 br E 19 14 12 1.893 118.379 179.276 -0.00666 21 C5 ca M 19 14 12 1.384 121.547 -1.524 0.02933 22 Cl1 cl E 21 19 14 1.735 120.420 -179.130 -0.03845 23 C6 ca M 21 19 14 1.395 121.585 1.024 0.09889 24 C7 c3 M 23 21 19 1.511 121.616 -176.747 -0.30949 25 H1 hc E 24 23 21 1.083 110.901 -71.008 0.09270 26 H2 hc E 24 23 21 1.076 110.799 168.574 0.11214 27 H3 hc E 24 23 21 1.082 110.015 48.389 0.08591 LOOP C6 C1 IMPROPER C2 C6 C1 O1 C1 C3 C2 Cl2 C8 C2 C3 C4 Br1 C3 C4 C5 C4 C6 C5 Cl1 C7 C1 C6 C5 DONE STOP dimethyl 2,4,5-trichlorophenyl thiophosphate 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 Cl1 cl M 3 2 1 1.540 111.208 180.000 -0.04458 5 C5 ca M 4 3 2 1.731 74.107 152.527 0.05008 6 C6 ca S 5 4 3 1.383 118.307 -27.315 -0.12818 7 H2 ha E 6 5 4 1.072 120.186 -1.171 0.09916 8 C4 ca M 5 4 3 1.385 121.953 153.049 -0.03031 9 Cl2 cl E 8 5 4 1.731 122.031 -0.350 -0.03831 10 C3 ca M 8 5 4 1.384 119.615 179.329 0.03358 11 H1 ha E 10 8 5 1.072 119.680 -179.493 0.07545 12 C2 ca M 10 8 5 1.381 120.681 0.497 -0.13481 13 Cl3 cl E 12 10 8 1.727 119.488 -178.970 -0.01225 14 C1 ca M 12 10 8 1.386 119.525 0.217 0.27033 15 O1 os M 14 12 10 1.363 119.978 -177.576 -0.16515 16 P1 p5 M 15 14 12 1.596 125.189 -110.611 0.17620 17 O3 os S 16 15 14 1.582 103.646 -76.848 -0.11878 18 C8 c3 3 17 16 15 1.425 126.079 126.779 0.01137 19 H6 h1 E 18 17 16 1.078 105.664 179.615 0.05193 20 H7 h1 E 18 17 16 1.079 110.523 -61.067 0.03045 21 H8 h1 E 18 17 16 1.080 110.391 60.326 0.04319 22 S1 s E 16 15 14 1.923 117.179 50.630 -0.20661 23 O2 os M 16 15 14 1.566 96.172 177.042 -0.11432 24 C7 c3 M 23 16 15 1.422 122.627 177.630 -0.01112 25 H3 h1 E 24 23 16 1.078 106.079 178.719 0.05795 26 H4 h1 E 24 23 16 1.082 110.031 -62.607 0.05899 27 H5 h1 E 24 23 16 1.079 110.303 59.522 0.04573 LOOP C1 C6 IMPROPER C6 C4 C5 Cl1 C1 C5 C6 H2 C5 C3 C4 Cl2 C2 C4 C3 H1 C1 C3 C2 Cl3 C2 C6 C1 O1 DONE STOP dimethyl 4-nitrophenyl thiophosphate 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 O2 o M 3 2 1 1.540 111.208 180.000 -0.29347 5 N1 no M 4 3 2 1.194 69.045 -0.257 0.50407 6 O3 o E 5 4 3 1.193 124.688 -151.722 -0.29317 7 C4 ca M 5 4 3 1.456 117.613 28.359 0.03169 8 C5 ca B 7 5 4 1.384 118.977 -179.466 -0.12707 9 H3 ha E 8 7 5 1.071 120.065 0.199 0.11879 10 C6 ca S 8 7 5 1.381 118.895 -179.824 -0.11402 11 H4 ha E 10 8 7 1.073 121.018 -179.630 0.11023 12 C3 ca M 7 5 4 1.383 119.011 0.631 -0.13162 13 H2 ha E 12 7 5 1.071 120.049 0.018 0.11654 14 C2 ca M 12 7 5 1.381 118.972 179.798 -0.08117 15 H1 ha E 14 12 7 1.072 121.203 -179.680 0.09784 16 C1 ca M 14 12 7 1.384 119.130 0.171 0.17330 17 O1 os M 16 14 12 1.372 119.295 -177.113 -0.12541 18 P1 p5 M 17 16 14 1.595 125.762 -84.119 0.16303 19 O5 os S 18 17 16 1.570 100.825 179.006 -0.11391 20 C8 c3 3 19 18 17 1.424 123.654 77.133 0.00188 21 H8 h1 E 20 19 18 1.080 110.239 58.210 0.03799 22 H9 h1 E 20 19 18 1.079 106.064 177.668 0.05409 23 H10 h1 E 20 19 18 1.081 109.921 -63.614 0.05242 24 S1 s E 18 17 16 1.925 115.841 -53.994 -0.21070 25 O4 os M 18 17 16 1.570 101.425 73.867 -0.11633 26 C7 c3 M 25 18 17 1.426 123.166 -177.472 -0.02062 27 H5 h1 E 26 25 18 1.078 106.021 178.613 0.06214 28 H6 h1 E 26 25 18 1.081 109.875 -62.634 0.05824 29 H7 h1 E 26 25 18 1.080 110.110 59.230 0.04525 LOOP C1 C6 IMPROPER C4 O2 N1 O3 C3 C5 C4 N1 C4 C6 C5 H3 C1 C5 C6 H4 C2 C4 C3 H2 C3 C1 C2 H1 C2 C6 C1 O1 DONE STOP diethyl 2,4-dichlorophenyl thiophosphate 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 C8 c3 M 3 2 1 1.540 111.208 180.000 -0.26623 5 H6 hc E 4 3 2 1.084 3.866 93.136 0.07126 6 H7 hc E 4 3 2 1.083 110.927 38.501 0.06971 7 H8 hc E 4 3 2 1.083 110.322 158.869 0.07877 8 C7 c3 M 4 3 2 1.513 105.923 -81.580 0.21996 9 H4 h1 E 8 4 3 1.081 111.454 -60.506 -0.00137 10 H5 h1 E 8 4 3 1.082 111.308 61.481 0.02368 11 O2 os M 8 4 3 1.430 107.655 -179.646 -0.13281 12 P1 p5 M 11 8 4 1.567 123.001 179.052 0.13734 13 O3 os S 12 11 8 1.582 103.979 71.048 -0.17765 14 C9 c3 3 13 12 11 1.434 126.404 -132.952 0.28322 15 H9 h1 E 14 13 12 1.081 108.945 55.760 -0.02650 16 H10 h1 E 14 13 12 1.081 108.863 -62.033 -0.02378 17 C10 c3 3 14 13 12 1.513 107.430 176.806 -0.18243 18 H11 hc E 17 14 13 1.085 109.615 -179.839 0.04852 19 H12 hc E 17 14 13 1.083 111.023 60.353 0.04305 20 H13 hc E 17 14 13 1.083 110.773 -60.095 0.05058 21 S1 s E 12 11 8 1.925 118.268 -57.514 -0.21286 22 O1 os M 12 11 8 1.595 96.374 177.006 -0.15901 23 C1 ca M 22 12 11 1.365 125.395 174.679 0.30765 24 C2 ca M 23 22 12 1.386 119.786 -110.333 -0.15331 25 Cl2 cl E 24 23 22 1.729 120.784 1.675 -0.01796 26 C3 ca M 24 23 22 1.384 120.006 -177.487 0.07732 27 H1 ha E 26 24 23 1.072 119.834 -179.802 0.06412 28 C4 ca M 26 24 23 1.381 119.498 0.242 -0.07501 29 Cl1 cl E 28 26 24 1.740 119.286 -179.929 -0.05178 30 C5 ca M 28 26 24 1.382 120.970 0.502 0.00676 31 H2 ha E 30 28 26 1.074 120.312 179.163 0.08340 32 C6 ca M 30 28 26 1.381 119.190 -0.376 -0.22329 33 H3 ha E 32 30 28 1.074 120.660 178.544 0.13867 LOOP C6 C1 IMPROPER C2 C6 C1 O1 C1 C3 C2 Cl2 C2 C4 C3 H1 C3 C5 C4 Cl1 C4 C6 C5 H2 C1 C5 C6 H3 DONE STOP dimethyl 3-methyl-4-thiomethoxyphenyl thiophosphate 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 S1 s M 3 2 1 1.540 111.208 180.000 -0.17982 5 C7 c M 4 3 2 1.611 27.014 83.565 0.11732 6 H4 h5 E 5 4 3 1.080 122.264 -146.662 0.05169 7 O2 os M 5 4 3 1.316 124.073 33.633 -0.18693 8 C4 ca M 7 5 4 1.384 119.647 -176.098 0.21308 9 C5 ca B 8 7 5 1.379 119.882 62.577 -0.18517 10 H2 ha E 9 8 7 1.074 119.931 -0.850 0.14115 11 C6 ca S 9 8 7 1.386 119.545 178.478 -0.15870 12 H3 ha E 11 9 8 1.073 121.307 179.329 0.11602 13 C3 ca M 8 7 5 1.390 117.599 -119.800 0.11202 14 C8 c3 3 13 8 7 1.508 121.050 1.764 -0.22078 15 H5 hc E 14 13 8 1.085 111.153 62.307 0.08409 16 H6 hc E 14 13 8 1.084 110.961 -57.018 0.06528 17 H7 hc E 14 13 8 1.082 110.559 -177.478 0.07281 18 C2 ca M 13 8 7 1.387 117.284 -178.220 -0.27171 19 H1 ha E 18 13 8 1.073 120.491 -179.870 0.13817 20 C1 ca M 18 13 8 1.384 120.531 0.176 0.23059 21 O1 os M 20 18 13 1.376 119.378 -177.180 -0.16671 22 P1 p5 M 21 20 18 1.590 124.252 -90.223 0.25887 23 O4 os S 22 21 20 1.580 104.795 -61.832 -0.14793 24 C10 c3 3 23 22 21 1.424 125.991 111.433 0.05634 25 H11 h1 E 24 23 22 1.079 105.787 177.096 0.04225 26 H12 h1 E 24 23 22 1.080 110.431 -63.942 0.02111 27 H13 h1 E 24 23 22 1.079 110.340 57.662 0.02412 28 S2 s E 22 21 20 1.928 116.716 66.468 -0.23155 29 O3 os M 22 21 20 1.567 96.932 -167.685 -0.14676 30 C9 c3 M 29 22 21 1.422 122.667 -178.882 0.00873 31 H8 h1 E 30 29 22 1.077 106.017 179.525 0.05638 32 H9 h1 E 30 29 22 1.081 110.064 -61.719 0.05118 33 H10 h1 E 30 29 22 1.080 110.197 60.261 0.03487 LOOP C1 C6 IMPROPER H4 O2 C7 S1 C3 C5 C4 O2 C6 C4 C5 H2 C1 C5 C6 H3 C8 C2 C3 C4 C3 C1 C2 H1 C6 C2 C1 O1 DONE STOP diethyl 4-nitrophenyl thiophosphonate 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 O1 o M 3 2 1 1.540 111.208 180.000 -0.29204 5 N1 no M 4 3 2 1.192 23.382 -0.363 0.50793 6 O2 o E 5 4 3 1.193 124.914 -0.643 -0.28923 7 C4 ca M 5 4 3 1.462 117.578 179.458 0.05273 8 C5 ca B 7 5 4 1.385 118.727 -179.888 -0.14773 9 H3 ha E 8 7 5 1.071 120.163 0.057 0.11565 10 C6 ca S 8 7 5 1.380 118.435 -179.866 -0.07269 11 H4 ha E 10 8 7 1.074 119.444 -179.953 0.10802 12 C3 ca M 7 5 4 1.380 118.882 0.147 -0.16666 13 H2 ha E 12 7 5 1.070 120.212 -0.055 0.12574 14 C2 ca M 12 7 5 1.386 118.570 179.914 -0.01416 15 H1 ha E 14 12 7 1.073 119.699 -179.796 0.05945 16 C1 ca M 14 12 7 1.387 120.280 0.047 0.14330 17 P1 py M 16 14 12 1.816 121.267 179.715 -0.00853 18 O4 os S 17 16 14 1.576 101.064 -120.890 -0.19612 19 C9 c3 3 18 17 16 1.435 126.003 163.817 0.32289 20 H10 h1 E 19 18 17 1.079 104.327 -158.197 -0.01103 21 H11 h1 E 19 18 17 1.081 108.740 -42.279 -0.02638 22 C10 c3 3 19 18 17 1.515 111.696 81.551 -0.27284 23 H12 hc E 22 19 18 1.084 110.668 55.085 0.07243 24 H13 hc E 22 19 18 1.082 111.478 -65.883 0.09043 25 H14 hc E 22 19 18 1.086 109.319 174.485 0.06126 26 S1 s E 17 16 14 1.936 115.878 6.687 -0.19737 27 O3 os M 17 16 14 1.590 103.971 134.163 -0.15508 28 C7 c3 M 27 17 16 1.430 123.577 -80.602 0.26424 29 H5 h1 E 28 27 17 1.084 108.987 57.955 -0.01849 30 H6 h1 E 28 27 17 1.080 108.703 -60.229 -0.01819 31 C8 c3 M 28 27 17 1.514 107.780 178.636 -0.17961 32 H7 hc E 31 28 27 1.084 110.803 -60.391 0.04401 33 H8 hc E 31 28 27 1.084 110.564 59.989 0.05051 34 H9 hc E 31 28 27 1.085 109.771 179.709 0.04756 LOOP C1 C6 IMPROPER C4 O1 N1 O2 C3 C5 C4 N1 C4 C6 C5 H3 C1 C5 C6 H4 C2 C4 C3 H2 C3 C1 C2 H1 C2 C6 C1 P1 DONE STOP O-ethyl O'-4-bromo-2-chlorophenyl S-propyl phosphorothioate 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 C11 c3 M 3 2 1 1.540 111.208 180.000 -0.26987 5 H13 hc E 4 3 2 1.086 78.686 -168.183 0.06153 6 H14 hc E 4 3 2 1.085 32.341 -14.156 0.06591 7 H15 hc E 4 3 2 1.086 104.672 86.179 0.06658 8 C10 c3 M 4 3 2 1.529 136.997 -59.894 0.19009 9 H11 hc E 8 4 3 1.086 109.751 -154.006 -0.00415 10 H12 hc E 8 4 3 1.086 109.599 -36.857 -0.00293 11 C9 c3 M 8 4 3 1.527 111.251 84.634 -0.12503 12 H9 h1 E 11 8 4 1.080 110.813 -59.747 0.09322 13 H10 h1 E 11 8 4 1.080 111.360 61.324 0.07531 14 S1 ss M 11 8 4 1.838 109.480 -179.263 -0.15245 15 P1 p5 M 14 11 8 2.057 100.486 -170.656 0.48772 16 O1 os S 15 14 11 1.579 103.602 164.063 -0.20554 17 C1 c3 3 16 15 14 1.436 121.304 -89.580 0.27688 18 H1 h1 E 17 16 15 1.082 108.567 63.995 -0.02061 19 H2 h1 E 17 16 15 1.080 108.541 -54.133 -0.00703 20 C2 c3 3 17 16 15 1.513 107.761 -175.478 -0.23696 21 H3 hc E 20 17 16 1.085 109.705 -179.378 0.06049 22 H4 hc E 20 17 16 1.084 110.739 60.945 0.06261 23 H5 hc E 20 17 16 1.084 110.670 -59.554 0.06330 24 O2 o E 15 14 11 1.453 115.701 36.193 -0.37709 25 O3 os M 15 14 11 1.602 103.770 -90.621 -0.28699 26 C3 ca M 25 15 14 1.369 123.238 169.582 0.40398 27 C4 ca M 26 25 15 1.386 119.998 -104.649 -0.16974 28 Cl1 cl E 27 26 25 1.731 120.769 2.211 -0.02918 29 C5 ca M 27 26 25 1.384 120.131 -177.217 0.12325 30 H6 ha E 29 27 26 1.071 119.863 -179.902 0.05545 31 C6 ca M 29 27 26 1.381 119.357 0.063 -0.16717 32 Br1 br E 31 29 27 1.895 119.271 -179.946 -0.02993 33 C7 ca M 31 29 27 1.382 121.011 0.381 0.06632 34 H7 ha E 33 31 29 1.072 120.424 179.510 0.07400 35 C8 ca M 33 31 29 1.383 119.275 -0.242 -0.26695 36 H8 ha E 35 33 31 1.072 120.863 179.344 0.12496 LOOP C8 C3 IMPROPER C4 C8 C3 O3 C3 C5 C4 Cl1 C4 C6 C5 H6 Br1 C5 C6 C7 C6 C8 C7 H7 C3 C7 C8 H8 DONE STOP