REMARK Name = BDB006504 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.764 3.408 -3.156 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.812 2.044 -2.559 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -0.094 1.508 -1.592 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.318 0.206 -1.299 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.364 -0.594 -0.364 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -1.490 -0.062 0.273 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -1.933 1.230 -0.017 0.00 0.00 +0.037 A ATOM 8 N LIG 1 1.444 -0.044 -2.066 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -1.232 2.025 -0.935 0.00 0.00 +0.023 A ATOM 10 C LIG 1 1.747 1.059 -2.841 0.00 0.00 +0.020 A ATOM 11 C LIG 1 2.909 1.103 -3.776 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -3.131 1.814 0.646 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -4.111 0.916 1.025 0.00 0.00 -0.305 N ATOM 14 H LIG 1 -4.095 0.015 0.567 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -3.226 3.026 0.795 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -5.402 1.373 1.534 0.00 0.00 +0.102 C ATOM 17 C LIG 1 -5.279 2.004 2.927 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 -6.390 0.209 1.577 0.00 0.00 -0.009 A ATOM 19 C LIG 1 -7.673 0.265 0.987 0.00 0.00 +0.058 A ATOM 20 CL LIG 1 -8.196 1.704 0.172 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -8.547 -0.839 1.060 0.00 0.00 +0.073 A ATOM 22 C LIG 1 -8.129 -1.998 1.739 0.00 0.00 +0.014 A ATOM 23 C LIG 1 -6.875 -2.062 2.336 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -6.017 -0.969 2.258 0.00 0.00 +0.007 A BRANCH 21 25 ATOM 25 C LIG 1 -9.919 -0.808 0.434 0.00 0.00 +0.419 C ATOM 26 F LIG 1 -9.888 -0.607 -0.912 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -10.608 -1.976 0.603 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -10.724 0.159 0.954 0.00 0.00 -0.166 F ENDBRANCH 21 25 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 29 ATOM 29 C LIG 1 2.171 -1.316 -2.086 0.00 0.00 +0.157 C BRANCH 29 30 ATOM 30 C LIG 1 3.485 -1.266 -1.343 0.00 0.00 -0.028 A ATOM 31 C LIG 1 4.637 -1.805 -1.930 0.00 0.00 +0.006 A ATOM 32 C LIG 1 5.859 -1.796 -1.248 0.00 0.00 +0.009 A ATOM 33 C LIG 1 5.966 -1.257 0.042 0.00 0.00 -0.018 A ATOM 34 C LIG 1 4.806 -0.731 0.630 0.00 0.00 +0.009 A ATOM 35 C LIG 1 3.581 -0.741 -0.048 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 7.253 -1.242 0.757 0.00 0.00 -0.018 A ATOM 37 C LIG 1 7.772 -0.050 1.289 0.00 0.00 +0.008 A ATOM 38 C LIG 1 8.994 -0.035 1.967 0.00 0.00 +0.001 A ATOM 39 C LIG 1 9.719 -1.213 2.125 0.00 0.00 +0.000 A ATOM 40 C LIG 1 9.223 -2.406 1.605 0.00 0.00 +0.001 A ATOM 41 C LIG 1 8.001 -2.420 0.927 0.00 0.00 +0.008 A ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 8 29 TORSDOF 7