0 0 2 This is a remark line molecule.res SIN INT 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM 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 O2 M 3 2 1 1.540 111.208 180.000 -0.79440 5 C1 C M 4 3 2 1.225 26.977 -99.005 0.79500 6 O2 O2 E 5 4 3 1.246 128.511 107.558 -0.79440 7 C2 CT M 5 4 3 1.555 114.546 -72.201 -0.01215 8 H1 HC E 7 5 4 1.088 107.721 66.196 -0.01877 9 H2 HC E 7 5 4 1.086 106.536 -46.601 -0.01877 10 C3 CT M 7 5 4 1.538 117.295 -168.697 -0.01352 11 H3 HC E 10 7 5 1.084 110.316 158.965 -0.01285 12 H4 HC E 10 7 5 1.085 108.781 40.340 -0.01285 13 C4 C M 10 7 5 1.520 115.266 -81.573 0.53357 14 O3 O E 13 10 7 1.214 122.173 -118.903 -0.63705 15 N1 N M 13 10 7 1.341 115.115 61.775 -0.35332 16 H5 H E 15 13 10 1.010 116.509 -4.956 0.27431 17 C5 CT M 15 13 10 1.436 121.448 -176.949 -0.13117 18 H6 H1 E 17 15 13 1.085 111.449 -60.948 0.06546 19 H7 H1 E 17 15 13 1.084 108.533 179.437 0.06546 20 H8 H1 E 17 15 13 1.086 112.002 59.573 0.06546 LOOP IMPROPER C2 O1 C1 O2 C3 N1 C4 O3 C4 C5 N1 H5 DONE STOP