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 -0.960000 0.062000 0.796000 -0.109000 5 C2 cf B 0.228000 0.082000 1.425000 -0.094300 6 C4 ca S 0.281000 0.106000 2.896000 -0.001200 7 C7 ca B 1.516000 0.127000 3.552000 -0.215900 8 C11 ca B 1.563000 0.148000 4.934000 0.142000 9 O20 os S 2.764000 0.168000 5.572000 -0.305700 10 C20 c3 3 3.771000 0.162000 4.558000 0.110500 11 HGA h1 E 4.756000 0.177000 5.025000 0.070300 12 HGB h1 E 3.670000 -0.738000 3.952000 0.031300 13 HGC h1 E 3.655000 1.041000 3.925000 0.035600 14 C14 ca B 0.383000 0.143000 5.672000 0.049500 15 O21 os S 0.433000 0.164000 7.031000 -0.308900 16 C21 c3 3 0.455000 -1.196000 7.464000 0.115200 17 H1A h1 E 0.495000 -1.231000 8.553000 0.059900 18 H1B h1 E -0.446000 -1.702000 7.118000 0.038500 19 H1C h1 E 1.332000 -1.695000 7.052000 0.027800 20 C12 ca B -0.847000 0.128000 5.022000 0.127900 21 O22 os S -1.997000 0.128000 5.747000 -0.317200 22 C22 c3 3 -3.076000 0.104000 4.810000 0.111200 23 HFA h1 E -4.024000 0.103000 5.348000 0.069100 24 HFB h1 E -3.022000 0.984000 4.170000 0.035900 25 HFC h1 E -3.005000 -0.794000 4.198000 0.033200 26 C8 ca S -0.901000 0.106000 3.641000 -0.211500 27 HB7 ha E -1.856000 0.090000 3.137000 0.140200 28 HB6 ha E 2.432000 0.127000 2.980000 0.140500 29 HE3 ha E 1.142000 0.081000 0.851000 0.127700 30 HE2 ha E -1.875000 0.063000 1.370000 0.129200 31 C3 ca M -1.014000 0.038000 -0.674000 -0.035100 32 C6 ca B -2.250000 0.017000 -1.329000 -0.128500 33 C10 ca S -2.300000 -0.003000 -2.693000 -0.079100 34 HD9 ha E -3.254000 -0.020000 -3.199000 0.156500 35 HC5 ha E -3.165000 0.017000 -0.755000 0.138500 36 C5 ca M 0.171000 0.043000 -1.418000 -0.129000 37 HC4 ha E 1.125000 0.059000 -0.913000 0.137500 38 C9 ca M 0.120000 0.016000 -2.782000 -0.104700 39 HD8 ha E 1.035000 0.015000 -3.356000 0.135700 40 C13 ca M -1.115000 -0.004000 -3.436000 -0.137300 41 C15 c M -1.169000 -0.027000 -4.911000 0.670400 42 O1 o E -2.243000 -0.045000 -5.479000 -0.604400 43 N1 n M -0.027000 -0.027000 -5.627000 -0.574800 44 H1 hn E 0.829000 -0.013000 -5.173000 0.314000 45 C16 c3 M -0.081000 -0.050000 -7.091000 0.096900 46 HJB h1 E -0.616000 0.829000 -7.448000 0.042300 47 HJA h1 E -0.600000 -0.950000 -7.421000 0.060900 48 C17 c3 M 1.341000 -0.046000 -7.653000 -0.100000 49 HKA hc E 1.876000 -0.925000 -7.296000 0.061600 50 HKB hc E 1.860000 0.853000 -7.323000 0.058300 51 C18 c3 M 1.285000 -0.069000 -9.182000 0.134500 52 HLB h1 E 0.750000 0.810000 -9.540000 0.025800 53 HLA h1 E 0.766000 -0.969000 -9.513000 0.027000 54 O2 oh M 2.614000 -0.065000 -9.707000 -0.601900 55 HO2 ho E 2.534000 -0.081000 -10.671000 0.403000 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