REMARK Name = BDB057852 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.702 0.044 -0.450 0.00 0.00 +0.163 A ATOM 2 N LIG 1 -3.305 -0.299 -1.594 0.00 0.00 -0.227 NA ATOM 3 C LIG 1 -3.007 -1.496 -2.101 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.096 -2.369 -1.496 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -1.854 -3.636 -2.089 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -2.495 -4.011 -3.268 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -3.386 -3.132 -3.866 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -1.496 -1.899 -0.310 0.00 0.00 +0.131 A ATOM 9 C LIG 1 -3.634 -1.890 -3.277 0.00 0.00 +0.028 A ATOM 10 N LIG 1 -1.806 -0.701 0.214 0.00 0.00 -0.212 NA ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -4.362 1.808 0.284 0.00 0.00 +0.065 A ATOM 12 C LIG 1 -3.030 1.365 0.103 0.00 0.00 +0.031 A ATOM 13 C LIG 1 -1.982 2.242 0.455 0.00 0.00 +0.012 A ATOM 14 C LIG 1 -2.233 3.519 0.960 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -3.543 3.951 1.123 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -4.598 3.106 0.786 0.00 0.00 +0.013 A BRANCH 11 18 ATOM 17 F LIG 1 -6.696 1.355 0.561 0.00 0.00 -0.166 F ATOM 18 C LIG 1 -5.547 0.927 -0.047 0.00 0.00 +0.418 C ATOM 19 F LIG 1 -5.406 -0.366 0.357 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -5.845 0.897 -1.375 0.00 0.00 -0.166 F ENDBRANCH 11 18 ENDBRANCH 1 12 BRANCH 8 21 ATOM 21 N LIG 1 -0.573 -2.728 0.360 0.00 0.00 -0.324 N ATOM 22 H LIG 1 0.151 -3.005 -0.296 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -0.002 -2.232 1.607 0.00 0.00 +0.138 C BRANCH 23 24 ATOM 24 C LIG 1 1.260 -1.437 1.363 0.00 0.00 -0.030 A ATOM 25 C LIG 1 2.444 -2.072 0.965 0.00 0.00 +0.006 A ATOM 26 C LIG 1 3.605 -1.328 0.731 0.00 0.00 +0.009 A ATOM 27 C LIG 1 3.618 0.067 0.889 0.00 0.00 -0.018 A ATOM 28 C LIG 1 2.428 0.694 1.292 0.00 0.00 +0.009 A ATOM 29 C LIG 1 1.266 -0.048 1.526 0.00 0.00 +0.006 A BRANCH 27 30 ATOM 30 C LIG 1 4.840 0.848 0.642 0.00 0.00 -0.016 A ATOM 31 C LIG 1 5.352 1.718 1.620 0.00 0.00 +0.030 A ATOM 32 C LIG 1 6.514 2.464 1.389 0.00 0.00 +0.060 A ATOM 33 CL LIG 1 7.065 3.504 2.654 0.00 0.00 -0.082 Cl ATOM 34 C LIG 1 7.185 2.350 0.168 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 8.622 3.238 -0.190 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 6.689 1.490 -0.814 0.00 0.00 +0.022 A ATOM 37 C LIG 1 5.528 0.747 -0.578 0.00 0.00 +0.010 A ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 8 21 TORSDOF 6