REMARK Name = BDB011044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.778 1.181 1.777 0.00 0.00 +0.154 A ATOM 2 N LIG 1 0.236 0.035 1.209 0.00 0.00 -0.321 N ATOM 3 C LIG 1 1.214 -0.944 1.241 0.00 0.00 +0.114 A ATOM 4 C LIG 1 2.357 -0.260 1.622 0.00 0.00 +0.183 A ATOM 5 N LIG 1 3.579 -0.805 1.714 0.00 0.00 -0.202 NA ATOM 6 C LIG 1 3.594 -2.106 1.406 0.00 0.00 +0.220 A ATOM 7 N LIG 1 2.539 -2.869 1.046 0.00 0.00 -0.221 NA ATOM 8 C LIG 1 1.310 -2.307 0.978 0.00 0.00 +0.102 A ATOM 9 N LIG 1 2.084 1.035 1.932 0.00 0.00 -0.209 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 4.899 -2.794 1.481 0.00 0.00 +0.287 A ATOM 11 O LIG 1 5.951 -2.031 1.877 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 7.002 -2.892 1.866 0.00 0.00 +0.436 A ATOM 13 O LIG 1 8.151 -2.620 2.162 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 6.507 -4.100 1.462 0.00 0.00 -0.208 N ATOM 15 H LIG 1 7.045 -4.949 1.354 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 5.173 -4.039 1.218 0.00 0.00 -0.127 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 0.213 -3.211 0.670 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -0.837 -3.446 1.568 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -1.863 -4.321 1.222 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -3.169 -4.593 2.298 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -1.810 -4.954 -0.009 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -0.806 -4.776 -0.897 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.185 -3.929 -0.527 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 0.659 3.104 3.384 0.00 0.00 +0.061 C ATOM 25 C LIG 1 -0.014 2.415 2.188 0.00 0.00 +0.193 C ATOM 26 F LIG 1 -1.226 1.988 2.670 0.00 0.00 -0.229 F BRANCH 25 27 ATOM 27 C LIG 1 -0.151 3.413 1.045 0.00 0.00 +0.033 A ATOM 28 C LIG 1 -1.406 3.936 0.705 0.00 0.00 +0.148 A ATOM 29 F LIG 1 -2.495 3.540 1.380 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -1.546 4.844 -0.345 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -3.102 5.451 -0.773 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -0.431 5.260 -1.067 0.00 0.00 +0.023 A ATOM 33 C LIG 1 0.828 4.761 -0.740 0.00 0.00 +0.002 A ATOM 34 C LIG 1 0.969 3.848 0.308 0.00 0.00 +0.010 A ENDBRANCH 25 27 ENDBRANCH 1 25 BRANCH 2 35 ATOM 35 C LIG 1 -1.109 -0.105 0.665 0.00 0.00 +0.127 C BRANCH 35 36 ATOM 36 C LIG 1 -1.156 -0.359 -0.858 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -0.724 0.889 -1.653 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -1.259 0.854 -3.078 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -2.799 0.906 -3.095 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -3.335 0.284 -4.386 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -3.425 0.249 -1.851 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -2.550 -0.866 -1.287 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 6