0 0 2 This is a remark line molecule.res PPH 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 C2 c3 M 3 2 1 1.540 111.208 180.000 -0.14934 5 C1 c3 3 4 3 2 1.546 40.879 21.875 -0.04868 6 N1 n3 B 5 4 3 1.461 112.859 110.467 -0.26546 7 C9 c3 3 6 5 4 1.458 109.291 57.448 -0.06668 8 C8 c3 B 7 6 5 1.535 111.194 -57.880 -0.03742 9 H81 h1 E 8 7 6 1.104 108.613 177.513 0.07963 10 H82 h1 E 8 7 6 1.109 108.537 -67.236 0.07963 11 H91 h1 E 7 6 5 1.103 109.853 -177.533 0.09472 12 H92 h1 E 7 6 5 1.109 111.355 64.614 0.09472 13 C31 c3 3 6 5 4 1.472 114.554 -172.162 -0.18469 14 H42 h1 E 13 6 5 1.105 110.854 -61.077 0.10558 15 H43 h1 E 13 6 5 1.105 107.748 -175.538 0.10558 16 C32 ca S 13 6 5 1.514 114.184 64.164 -0.02210 17 C33 ca B 16 13 6 1.420 120.212 69.443 0.28178 18 H44 h4 E 17 16 13 1.086 121.128 0.645 0.07624 19 N5 nb S 17 16 13 1.334 124.256 -179.296 -0.57833 20 C34 ca B 19 17 16 1.343 118.110 -0.050 0.29874 21 H45 h4 E 20 19 17 1.087 114.998 179.911 0.07617 22 C35 ca B 20 19 17 1.396 122.448 0.160 -0.34007 23 H46 ha E 22 20 19 1.087 120.120 179.565 0.15936 24 C36 ca S 22 20 19 1.395 118.757 -0.128 -0.01406 25 H47 ha E 24 22 20 1.088 120.068 179.627 0.13163 26 H1 h1 E 5 4 3 1.109 108.992 -125.842 0.10908 27 H2 h1 E 5 4 3 1.103 107.269 -10.951 0.10908 28 H3 h1 E 4 3 2 1.112 77.162 156.912 0.10793 29 N3 n3 M 4 3 2 1.478 149.601 52.824 -0.37755 30 C10 c3 M 29 4 3 1.478 116.955 160.412 0.03084 31 H18 h1 E 30 29 4 1.103 111.074 15.484 0.08323 32 H19 h1 E 30 29 4 1.104 111.196 -100.722 0.08323 33 C11 c3 M 30 29 4 1.567 112.190 137.553 0.18863 34 H20 h1 E 33 30 29 1.109 108.432 34.777 0.04070 35 O2 oh S 33 30 29 1.427 107.927 151.753 -0.68288 36 H21 ho E 35 33 30 0.966 105.777 -164.201 0.43075 LOOP N3 C8 C36 C32 IMPROPER C31 C33 C32 C36 C32 H44 C33 N5 C35 H45 C34 N5 C34 C36 C35 H46 C32 C35 C36 H47 DONE STOP