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 -1.488000 2.573000 -1.064000 -0.00453 5 C7 c B -0.474000 1.827000 -1.918000 0.63553 6 O7 o E -0.390000 2.190000 -3.077000 -0.54865 7 O8 os S 0.759000 1.896000 -1.201000 -0.42720 8 C9 c3 3 1.784000 1.009000 -1.706000 0.13991 9 C10 c3 3 3.042000 1.148000 -0.869000 -0.10293 10 H10 hc E 3.817000 0.471000 -1.257000 0.05026 11 H11 hc E 2.817000 0.887000 0.176000 0.05436 12 H12 hc E 3.402000 2.186000 -0.918000 0.05020 13 H8 h1 E 2.011000 1.269000 -2.750000 0.05366 14 H9 h1 E 1.426000 -0.030000 -1.656000 0.05489 15 C6 ca M -1.417000 3.975000 -0.580000 -0.10322 16 H1 ha E -0.554000 4.578000 -0.838000 0.15808 17 C5 ca M -2.474000 4.561000 0.232000 -0.08005 18 H2 ha E -2.395000 5.587000 0.571000 0.14524 19 C4 ca M -3.631000 3.764000 0.584000 -0.12244 20 H3 ha E -4.419000 4.199000 1.188000 0.14881 21 C3 ca M -3.744000 2.389000 0.136000 -0.03944 22 H4 ha E -4.614000 1.800000 0.405000 0.17470 23 C2 ca M -2.679000 1.798000 -0.682000 -0.30522 24 S11 s6 M -3.147000 0.099000 -1.047000 1.42341 25 O11A o E -3.999000 -0.502000 0.172000 -0.58377 26 O11B o E -3.542000 0.047000 -2.499000 -0.57849 27 N12 n M -1.663000 -0.768000 -1.160000 -0.68264 28 H5 hn E -1.396000 -1.125000 -2.055000 0.35322 29 C13 c M -0.849000 -0.993000 -0.129000 0.81665 30 O13 o E -1.131000 -0.571000 0.998000 -0.53383 31 N14 n M 0.273000 -1.663000 -0.344000 -0.55311 32 H6 hn E 0.317000 -1.932000 -1.306000 0.35048 33 C2' ca M 1.345000 -2.094000 0.275000 0.81690 34 N1' nb E 1.373000 -1.772000 1.578000 -0.70950 35 N3' nb M 2.330000 -2.804000 -0.365000 -0.76042 36 C4' ca M 3.437000 -3.214000 0.383000 0.58029 37 Cl4' cl E 4.724000 -4.119000 -0.405000 -0.13154 38 C5' ca M 3.553000 -2.909000 1.800000 -0.46328 39 H7 ha E 4.399000 -3.218000 2.402000 0.17183 40 C6' ca M 2.416000 -2.142000 2.347000 0.68804 41 O7' os M 2.441000 -1.814000 3.672000 -0.40971 42 C8' c3 M 3.152000 -1.902000 4.864000 0.10819 43 H13 h1 E 2.597000 -1.388000 5.662000 0.08067 44 H14 h1 E 4.137000 -1.429000 4.739000 0.03979 45 H15 h1 E 3.286000 -2.960000 5.134000 0.04486 LOOP C2 C1 C6' N1' IMPROPER C7 C6 C1 C2 C1 O7 C7 O8 C5 C1 C6 H1 C6 C4 C5 H2 C5 C3 C4 H3 C4 C2 C3 H4 C3 C1 C2 S11 N12 N14 C13 O13 C13 C2' N14 H6 N14 N1' C2' N3' C5' Cl4' C4' N3' C4' C6' C5' H7 C5' N1' C6' O7' DONE STOP