REMARK Name = BDB029784 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.140 0.215 -0.600 0.00 0.00 -0.269 OA ATOM 2 C LIG 1 0.646 -0.865 -0.898 0.00 0.00 +0.262 C ATOM 3 N LIG 1 -0.096 -1.961 -1.316 0.00 0.00 -0.228 N ATOM 4 H LIG 1 0.322 -2.890 -1.233 0.00 0.00 +0.171 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.123 -1.035 -0.799 0.00 0.00 +0.075 A ATOM 6 C LIG 1 2.762 -2.246 -1.059 0.00 0.00 +0.154 A ATOM 7 F LIG 1 2.049 -3.328 -1.413 0.00 0.00 -0.203 F ATOM 8 C LIG 1 4.149 -2.346 -0.952 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 4.941 -3.841 -1.276 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 4.913 -1.238 -0.582 0.00 0.00 +0.031 A ATOM 11 C LIG 1 4.293 -0.011 -0.312 0.00 0.00 -0.013 A ATOM 12 C LIG 1 2.897 0.078 -0.426 0.00 0.00 +0.024 A BRANCH 11 13 ATOM 13 C LIG 1 5.092 1.141 0.071 0.00 0.00 +0.019 A ATOM 14 C LIG 1 4.650 2.203 0.833 0.00 0.00 +0.113 A ATOM 15 N LIG 1 5.711 3.052 0.968 0.00 0.00 -0.284 N ATOM 16 H LIG 1 5.749 3.936 1.467 0.00 0.00 +0.188 HD ATOM 17 N LIG 1 6.821 2.620 0.352 0.00 0.00 -0.182 NA ATOM 18 C LIG 1 6.447 1.460 -0.192 0.00 0.00 +0.142 A ENDBRANCH 11 13 ENDBRANCH 2 5 BRANCH 3 19 ATOM 19 N LIG 1 -1.584 -1.913 -1.052 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 -2.194 -2.283 -1.787 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 -2.090 -2.391 0.490 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.926 -2.902 1.188 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -3.255 -3.224 0.286 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -2.591 -0.847 1.252 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 -3.729 -0.114 0.533 0.00 0.00 +0.016 C ATOM 26 C LIG 1 -3.233 0.876 -0.526 0.00 0.00 +0.033 C ATOM 27 C LIG 1 -4.405 1.568 -1.225 0.00 0.00 +0.160 C ATOM 28 O LIG 1 -5.598 1.587 -0.439 0.00 0.00 -0.380 OA ATOM 29 C LIG 1 -5.333 1.837 0.935 0.00 0.00 +0.160 C ATOM 30 C LIG 1 -4.593 0.654 1.555 0.00 0.00 +0.033 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 3 19 TORSDOF 6