0 0 2 This is a remark line molecule.res CIE XYZ 0 CHANGE OMIT DU BEG 0.0000 1 DUMM DU M 999.000 999.0 -999.0 .00000 2 DUMM DU M 999.000 -999.0 999.0 .00000 3 DUMM DU M -999.000 999.0 999.0 .00000 4 C1 CA M 3.143000 -0.581000 1.013000 0.14586 5 C12 C B 2.145000 -1.684000 0.692000 0.44179 6 O4 O E 2.597000 -2.814000 0.661000 -0.38838 7 O5 OS S 1.073000 -1.517000 1.621000 -0.46349 8 C13 CT 3 -0.107000 -2.290000 1.303000 0.60996 9 C14 CT 3 -1.186000 -2.030000 2.337000 -0.31632 10 H10 HC E -2.081000 -2.620000 2.090000 0.07576 11 H11 HC E -1.441000 -0.960000 2.339000 0.07576 12 H12 HC E -0.818000 -2.321000 3.332000 0.07576 13 H8 H1 E 0.146000 -3.361000 1.301000 -0.09592 14 H9 H1 E -0.477000 -2.000000 0.308000 -0.09592 15 C2 CA M 3.813000 -0.308000 2.310000 -0.22761 16 H1 HA E 3.593000 -0.942000 3.161000 0.21714 17 C3 CA M 4.757000 0.789000 2.470000 -0.07893 18 H2 HA E 5.231000 0.965000 3.428000 0.16700 19 C4 CA M 5.058000 1.644000 1.340000 -0.19032 20 H3 HA E 5.761000 2.460000 1.456000 0.16665 21 C5 CA M 4.427000 1.417000 0.053000 -0.01257 22 H4 HA E 4.658000 2.062000 -0.787000 0.18873 23 C6 CA M 3.475000 0.312000 -0.108000 -0.20017 24 S1 SO M 2.895000 0.332000 -1.811000 0.86785 25 O1 O E 2.862000 1.841000 -2.355000 -0.47464 26 O2 O E 3.532000 -0.837000 -2.514000 -0.47464 27 N1 N M 1.280000 -0.264000 -1.749000 -0.62898 28 H5 H E 1.091000 -1.151000 -2.170000 0.38910 29 C7 C M 0.265000 0.383000 -1.175000 1.05565 30 O3 O E 0.445000 1.482000 -0.638000 -0.57715 31 N2 N2 M -0.930000 -0.184000 -1.180000 -0.94481 32 H6 H E -0.880000 -1.054000 -1.670000 0.37889 33 C8 CQ M -2.158000 0.007000 -0.762000 1.31627 34 N4 NC E -2.318000 1.155000 -0.086000 -0.89978 35 N3 NC M -3.167000 -0.893000 -1.003000 -0.84089 36 C9 CA M -4.441000 -0.599000 -0.510000 0.46502 37 Cl1 Cl E -5.758000 -1.732000 -0.792000 -0.05766 38 C10 CM M -4.706000 0.621000 0.234000 -0.67840 39 H7 HA E -5.686000 0.872000 0.625000 0.23641 40 C11 CA M -3.525000 1.489000 0.412000 0.91297 41 O6 OS M -3.684000 2.658000 1.098000 -0.37053 42 C15 CT M -4.579000 3.479000 1.776000 -0.14319 43 H13 H1 E -4.053000 4.374000 2.139000 0.12458 44 H14 H1 E -5.004000 2.932000 2.631000 0.12458 45 H15 H1 E -5.389000 3.781000 1.095000 0.12458 LOOP C6 C1 C11 N4 IMPROPER C12 C2 C1 C6 C1 O4 C12 O5 C3 C1 C2 H1 C2 C4 C3 H2 C3 C5 C4 H3 C4 C6 C5 H4 C5 C1 C6 S1 C7 H5 N1 S1 N2 N1 C7 O3 C7 C8 N2 H6 N2 N4 C8 N3 C10 Cl1 C9 N3 C9 C11 C10 H7 C10 N4 C11 O6 DONE STOP