REMARK Name = BDB049333 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.424 0.269 0.277 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.883 0.787 -0.353 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.964 0.088 0.499 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -3.375 0.160 -0.062 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.237 0.683 0.903 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.587 0.877 0.693 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -6.085 0.547 -0.565 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -5.237 0.060 -1.572 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -7.759 0.768 -0.899 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.529 1.028 2.039 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.908 1.496 2.850 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.871 -0.124 -1.326 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.170 0.805 1.879 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.327 1.119 2.705 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.334 -1.340 0.711 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -1.844 -2.123 1.952 0.00 0.00 +0.051 C ATOM 17 C LIG 1 -2.877 -3.171 1.560 0.00 0.00 +0.161 C ATOM 18 O LIG 1 -2.336 -4.174 0.700 0.00 0.00 -0.380 OA ATOM 19 C LIG 1 -1.269 -3.738 -0.141 0.00 0.00 +0.161 C ATOM 20 C LIG 1 -1.425 -2.274 -0.535 0.00 0.00 +0.051 C ATOM 21 N LIG 1 0.111 -1.034 0.941 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 0.707 -1.772 0.562 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -1.007 2.292 -0.531 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -1.598 2.796 -1.704 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -2.028 1.935 -2.641 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -1.748 4.167 -1.915 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -2.485 4.757 -3.356 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -1.307 5.072 -0.954 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -0.717 4.597 0.215 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -0.568 3.221 0.425 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 32 ATOM 31 O LIG 1 1.509 0.448 -1.910 0.00 0.00 -0.274 OA ATOM 32 C LIG 1 1.558 0.068 -0.747 0.00 0.00 +0.231 C ATOM 33 N LIG 1 2.653 -0.585 -0.202 0.00 0.00 -0.311 N ATOM 34 H LIG 1 2.666 -0.670 0.810 0.00 0.00 +0.149 HD BRANCH 33 35 ATOM 35 C LIG 1 3.893 -0.757 -0.947 0.00 0.00 +0.073 C ATOM 36 C LIG 1 4.693 -1.946 -0.403 0.00 0.00 +0.025 C ATOM 37 C LIG 1 5.323 -1.666 0.964 0.00 0.00 +0.033 C ATOM 38 C LIG 1 6.133 -0.370 0.988 0.00 0.00 +0.115 C ATOM 39 C LIG 1 5.350 0.818 0.430 0.00 0.00 +0.033 C ATOM 40 C LIG 1 4.731 0.528 -0.940 0.00 0.00 +0.025 C BRANCH 38 41 ATOM 41 O LIG 1 7.348 -0.543 0.263 0.00 0.00 -0.392 OA ATOM 42 H LIG 1 7.146 -0.703 -0.673 0.00 0.00 +0.210 HD ENDBRANCH 38 41 ENDBRANCH 33 35 ENDBRANCH 1 32 TORSDOF 4