0 0 2 This is a remark line pro4.res PR4 XYZ 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM 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 N M 3 2 1 1.540 111.208 180.000 -0.32687 5 C3 CT 3 4 3 2 1.461 38.648 64.277 -0.08209 6 H4 H1 E 5 4 3 1.086 111.300 153.610 0.06181 7 H5 H1 E 5 4 3 1.080 110.247 34.292 0.06181 8 C4 CT 3 5 4 3 1.525 103.409 -86.914 0.49695 9 H6 H1 E 8 5 4 1.086 112.066 -153.740 -0.04726 10 O2 OH S 8 5 4 1.403 111.821 81.286 -0.70698 11 H14 HO E 10 8 5 0.947 110.160 62.317 0.41987 12 C5 CT B 8 5 4 1.522 102.678 -32.953 -0.13453 13 H7 HC E 12 8 5 1.084 109.722 -78.693 0.06321 14 H8 HC E 12 8 5 1.080 112.370 160.159 0.06321 15 C6 CT M 4 3 2 1.460 114.429 -31.562 -0.03990 16 H9 H1 E 15 4 3 1.082 111.206 -65.563 0.08291 17 C7 C M 15 4 3 1.527 115.459 173.737 0.62478 18 O3 O E 17 15 4 1.200 120.338 144.180 -0.53692 LOOP C6 C5 IMPROPER -M C6 N1 C3 C6 +M C7 O3 DONE STOP