REMARK Name = BDB041165 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.516 0.887 1.218 0.00 0.00 -0.324 N ATOM 2 H LIG 1 -0.051 1.791 1.204 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 -4.050 0.394 0.760 0.00 0.00 +0.169 A ATOM 4 N LIG 1 -2.719 0.262 0.592 0.00 0.00 -0.211 NA ATOM 5 C LIG 1 -1.909 1.053 1.326 0.00 0.00 +0.141 A ATOM 6 C LIG 1 -2.430 1.971 2.234 0.00 0.00 +0.099 A ATOM 7 CL LIG 1 -1.448 3.004 3.197 0.00 0.00 -0.078 Cl ATOM 8 C LIG 1 -3.803 2.039 2.321 0.00 0.00 +0.136 A ATOM 9 N LIG 1 -4.639 1.273 1.592 0.00 0.00 -0.234 NA BRANCH 3 11 ATOM 10 C LIG 1 -4.980 -1.815 0.095 0.00 0.00 +0.229 A ATOM 11 C LIG 1 -4.913 -0.438 -0.058 0.00 0.00 +0.102 A ATOM 12 C LIG 1 -5.731 0.093 -1.057 0.00 0.00 +0.062 A ATOM 13 N LIG 1 -6.538 -0.702 -1.809 0.00 0.00 -0.239 NA ATOM 14 C LIG 1 -6.513 -2.017 -1.564 0.00 0.00 +0.225 A ATOM 15 N LIG 1 -5.766 -2.626 -0.642 0.00 0.00 -0.201 NA BRANCH 12 16 ATOM 16 C LIG 1 -5.769 1.581 -1.361 0.00 0.00 +0.039 C ATOM 17 C LIG 1 -4.578 2.252 -2.010 0.00 0.00 +0.010 C ATOM 18 C LIG 1 -5.842 2.065 -2.792 0.00 0.00 +0.010 C ENDBRANCH 12 16 BRANCH 10 20 ATOM 19 C LIG 1 -4.304 -3.804 1.158 0.00 0.00 +0.279 C ATOM 20 O LIG 1 -4.207 -2.385 1.093 0.00 0.00 -0.479 OA ENDBRANCH 10 20 ENDBRANCH 3 11 ENDBRANCH 1 5 BRANCH 1 21 ATOM 21 C LIG 1 -0.074 0.020 0.135 0.00 0.00 +0.138 C BRANCH 21 22 ATOM 22 C LIG 1 1.438 0.020 0.093 0.00 0.00 -0.030 A ATOM 23 C LIG 1 2.176 -0.514 1.158 0.00 0.00 +0.006 A ATOM 24 C LIG 1 3.574 -0.504 1.134 0.00 0.00 +0.012 A ATOM 25 C LIG 1 4.262 0.028 0.036 0.00 0.00 +0.018 A ATOM 26 C LIG 1 3.524 0.582 -1.017 0.00 0.00 +0.012 A ATOM 27 C LIG 1 2.126 0.575 -0.994 0.00 0.00 +0.006 A BRANCH 25 28 ATOM 28 C LIG 1 5.726 0.057 -0.021 0.00 0.00 +0.143 A ATOM 29 N LIG 1 6.567 -1.002 0.247 0.00 0.00 -0.302 N ATOM 30 C LIG 1 7.860 -0.565 0.117 0.00 0.00 +0.122 A ATOM 31 C LIG 1 7.776 0.754 -0.287 0.00 0.00 +0.162 A ATOM 32 N LIG 1 6.439 1.107 -0.392 0.00 0.00 -0.223 NA BRANCH 31 33 ATOM 33 C LIG 1 8.889 1.718 -0.587 0.00 0.00 +0.436 C ATOM 34 F LIG 1 9.008 2.680 0.365 0.00 0.00 -0.164 F ATOM 35 F LIG 1 8.725 2.351 -1.778 0.00 0.00 -0.164 F ATOM 36 F LIG 1 10.096 1.088 -0.650 0.00 0.00 -0.164 F ENDBRANCH 31 33 BRANCH 29 37 ATOM 37 C LIG 1 6.183 -2.365 0.538 0.00 0.00 +0.339 C ATOM 38 F LIG 1 5.978 -2.531 1.870 0.00 0.00 -0.225 F ENDBRANCH 29 37 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 9