REMARK Name = BDB020002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.228 0.878 0.605 0.00 0.00 -0.026 A ATOM 2 C LIG 1 -2.315 0.053 0.268 0.00 0.00 +0.014 A ATOM 3 C LIG 1 -2.130 -1.285 -0.113 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -0.826 -1.802 -0.125 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.266 -1.001 0.232 0.00 0.00 +0.038 A ATOM 6 C LIG 1 0.067 0.341 0.579 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.275 -2.126 -0.492 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -3.981 -1.960 -1.703 0.00 0.00 +0.051 A ATOM 9 CL LIG 1 -3.533 -0.758 -2.866 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -5.068 -2.780 -2.018 0.00 0.00 +0.059 A ATOM 11 C LIG 1 -5.456 -3.771 -1.127 0.00 0.00 +0.125 A ATOM 12 F LIG 1 -6.497 -4.558 -1.429 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -4.781 -3.963 0.070 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -3.695 -3.144 0.386 0.00 0.00 +0.013 A ENDBRANCH 3 7 BRANCH 5 15 ATOM 15 C LIG 1 1.625 -1.603 0.185 0.00 0.00 +0.244 C ATOM 16 N LIG 1 2.533 -1.126 1.105 0.00 0.00 -0.307 N ATOM 17 H LIG 1 2.248 -0.457 1.804 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 1.881 -2.482 -0.628 0.00 0.00 -0.270 OA BRANCH 16 19 ATOM 19 C LIG 1 3.908 -1.568 1.119 0.00 0.00 +0.140 C BRANCH 19 20 ATOM 20 C LIG 1 4.815 -0.454 0.662 0.00 0.00 -0.029 A ATOM 21 C LIG 1 4.865 -0.102 -0.697 0.00 0.00 +0.026 A ATOM 22 C LIG 1 5.681 0.946 -1.135 0.00 0.00 +0.060 A ATOM 23 CL LIG 1 5.676 1.320 -2.821 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 6.459 1.652 -0.212 0.00 0.00 +0.059 A ATOM 25 CL LIG 1 7.488 2.960 -0.675 0.00 0.00 -0.082 Cl ATOM 26 C LIG 1 6.414 1.308 1.142 0.00 0.00 +0.022 A ATOM 27 C LIG 1 5.595 0.263 1.578 0.00 0.00 +0.007 A ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 5 15 BRANCH 1 28 ATOM 28 C LIG 1 -1.460 2.337 0.939 0.00 0.00 +0.161 C BRANCH 28 32 ATOM 29 N LIG 1 -4.153 3.215 -0.065 0.00 0.00 -0.250 NA ATOM 30 H LIG 1 -4.874 3.605 -0.682 0.00 0.00 +0.191 HD ATOM 31 C LIG 1 -3.029 3.428 -0.649 0.00 0.00 +0.296 A ATOM 32 N LIG 1 -1.758 3.102 -0.249 0.00 0.00 -0.295 N ATOM 33 C LIG 1 -0.890 3.508 -1.217 0.00 0.00 +0.129 A ATOM 34 C LIG 1 -1.635 4.080 -2.156 0.00 0.00 +0.217 A ATOM 35 O LIG 1 -3.007 4.081 -1.873 0.00 0.00 -0.431 OA ENDBRANCH 28 32 ENDBRANCH 1 28 TORSDOF 6