REMARK Name = BDB016445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.796 -0.291 -0.014 0.00 0.00 +0.161 A ATOM 2 N LIG 1 -3.512 0.467 1.054 0.00 0.00 -0.227 NA ATOM 3 C LIG 1 -2.483 1.319 0.962 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.673 1.436 -0.178 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -0.562 2.343 -0.214 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -0.386 3.185 0.891 0.00 0.00 +0.024 A ATOM 7 C LIG 1 -1.193 3.072 2.021 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -2.074 0.595 -1.216 0.00 0.00 +0.125 A ATOM 9 C LIG 1 -2.220 2.134 2.048 0.00 0.00 +0.028 A ATOM 10 N LIG 1 -3.107 -0.273 -1.163 0.00 0.00 -0.235 NA ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -6.121 -0.940 0.786 0.00 0.00 +0.065 A ATOM 12 C LIG 1 -4.918 -1.239 0.101 0.00 0.00 +0.031 A ATOM 13 C LIG 1 -4.795 -2.518 -0.489 0.00 0.00 +0.012 A ATOM 14 C LIG 1 -5.804 -3.477 -0.389 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -6.968 -3.184 0.305 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -7.127 -1.928 0.887 0.00 0.00 +0.013 A BRANCH 11 18 ATOM 17 F LIG 1 -6.039 1.467 0.611 0.00 0.00 -0.166 F ATOM 18 C LIG 1 -6.382 0.417 1.407 0.00 0.00 +0.418 C ATOM 19 F LIG 1 -7.711 0.614 1.676 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -5.759 0.598 2.604 0.00 0.00 -0.166 F ENDBRANCH 11 18 ENDBRANCH 1 12 BRANCH 5 21 ATOM 21 N LIG 1 0.215 2.469 -1.379 0.00 0.00 -0.339 N ATOM 22 H LIG 1 0.226 1.611 -1.922 0.00 0.00 +0.146 HD BRANCH 21 23 ATOM 23 C LIG 1 1.556 3.050 -1.363 0.00 0.00 +0.137 C BRANCH 23 24 ATOM 24 C LIG 1 2.585 1.997 -1.020 0.00 0.00 -0.030 A ATOM 25 C LIG 1 2.980 1.782 0.305 0.00 0.00 +0.006 A ATOM 26 C LIG 1 3.914 0.789 0.618 0.00 0.00 +0.009 A ATOM 27 C LIG 1 4.475 -0.021 -0.382 0.00 0.00 -0.018 A ATOM 28 C LIG 1 4.070 0.197 -1.707 0.00 0.00 +0.009 A ATOM 29 C LIG 1 3.136 1.189 -2.024 0.00 0.00 +0.006 A BRANCH 27 30 ATOM 30 C LIG 1 5.456 -1.067 -0.049 0.00 0.00 -0.016 A ATOM 31 C LIG 1 5.263 -2.396 -0.463 0.00 0.00 +0.030 A ATOM 32 C LIG 1 6.194 -3.394 -0.150 0.00 0.00 +0.060 A ATOM 33 CL LIG 1 5.867 -4.999 -0.704 0.00 0.00 -0.082 Cl ATOM 34 C LIG 1 7.338 -3.075 0.587 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 8.530 -4.251 1.009 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 7.544 -1.760 1.006 0.00 0.00 +0.022 A ATOM 37 C LIG 1 6.611 -0.767 0.691 0.00 0.00 +0.010 A ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 5 21 TORSDOF 6