0 0 2 This is a remark line molecule.res TMS 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 ce M -6.790000 3.397000 8.396000 -0.055500 5 C2 cf B -7.521000 2.286000 8.555000 -0.150500 6 C4 ca S -8.742000 1.973000 7.777000 0.030600 7 C7 ca B -9.449000 0.786000 8.049000 -0.222800 8 C11 ca B -10.612000 0.457000 7.330000 0.131500 9 O20 os S -11.350000 -0.660000 7.527000 -0.324400 10 C20 c3 3 -10.928000 -1.572000 8.531000 0.112500 11 HGA h1 E -11.792000 -1.972000 9.040000 0.060300 12 HGB h1 E -10.297000 -1.058000 9.242000 0.039500 13 HGC h1 E -10.376000 -2.380000 8.075000 0.034900 14 C14 ca B -11.083000 1.320000 6.323000 0.027300 15 O21 os S -12.225000 1.003000 5.612000 -0.312100 16 C21 c3 3 -12.038000 0.085000 4.571000 0.116200 17 H1A h1 E -11.071000 0.249000 4.118000 0.025200 18 H1B h1 E -12.811000 0.220000 3.829000 0.050100 19 H1C h1 E -12.083000 -0.920000 4.964000 0.036200 20 C12 ca B -10.386000 2.510000 6.040000 0.140500 21 O22 os S -10.915000 3.276000 5.059000 -0.315000 22 C22 c3 3 -10.273000 4.496000 4.715000 0.112300 23 HFA h1 E -11.010000 5.281000 4.634000 0.060500 24 HFB h1 E -9.556000 4.754000 5.481000 0.037600 25 HFC h1 E -9.764000 4.382000 3.769000 0.030700 26 C8 ca S -9.222000 2.831000 6.766000 -0.224400 27 HB7 ha E -8.680000 3.763000 6.541000 0.141800 28 HB6 ha E -9.085000 0.108000 8.835000 0.144100 29 HE3 ha E -7.193000 1.558000 9.312000 0.134900 30 HE2 ha E -7.113000 4.127000 7.640000 0.112300 31 C3 ca M -5.569000 3.700000 9.180000 -0.080800 32 C6 ca B -4.805000 4.864000 8.962000 -0.143500 33 C10 ca S -3.651000 5.117000 9.726000 -0.099100 34 HD9 ha E -3.068000 6.033000 9.539000 0.142900 35 HC5 ha E -5.114000 5.582000 8.187000 0.114900 36 C5 ca M -5.148000 2.801000 10.178000 -0.123400 37 HC4 ha E -5.732000 1.887000 10.363000 0.130700 38 C9 ca M -3.996000 3.054000 10.942000 -0.098100 39 HD8 ha E -3.688000 2.336000 11.716000 0.231400 40 C13 ca M -3.228000 4.219000 10.726000 -0.118800 41 C15 c M -2.004000 4.511000 11.519000 0.649000 42 O1 o E -1.365000 5.542000 11.309000 -0.659400 43 N1 n M -1.626000 3.627000 12.453000 -0.515100 44 H1 hn E -2.170000 2.793000 12.600000 0.359000 45 C16 c3 M -0.448000 3.819000 13.279000 0.093300 46 HJB h1 E 0.425000 3.407000 12.716000 0.024100 47 HJA h1 E -0.305000 4.910000 13.455000 0.031900 48 C17 c3 M -0.500000 3.126000 14.583000 -0.178200 49 HKA hc E 0.183000 3.640000 15.311000 -0.001300 50 HKB hc E -1.559000 3.107000 14.956000 0.024700 51 C18 c3 M -0.031000 1.745000 14.355000 0.403800 52 HLB h1 E 0.098000 1.553000 13.255000 -0.119700 53 HLA h1 E 0.911000 1.514000 14.902000 -0.109600 54 O2 o M -1.151000 1.017000 14.856000 -0.933000 LOOP C8 C4 C13 C10 IMPROPER C3 C2 C1 HE2 C4 C1 C2 HE3 C8 C7 C4 C2 C4 C11 C7 HB6 C14 C7 C11 O20 C12 C11 C14 O21 C14 C8 C12 O22 C12 C4 C8 HB7 C6 C5 C3 C1 C3 C10 C6 HC5 C6 C13 C10 HD9 C3 C9 C5 HC4 C5 C13 C9 HD8 C15 C10 C13 C9 C13 N1 C15 O1 C16 C15 N1 H1 DONE STOP