REMARK Name = BDB025705 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.429 0.223 -0.034 0.00 0.00 +0.021 A ATOM 2 C LIG 1 1.003 -0.812 -0.878 0.00 0.00 +0.133 A ATOM 3 F LIG 1 1.901 -1.648 -1.422 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -0.344 -1.030 -1.173 0.00 0.00 +0.064 A ATOM 5 C LIG 1 -1.330 -0.212 -0.625 0.00 0.00 +0.054 A ATOM 6 C LIG 1 -0.921 0.850 0.223 0.00 0.00 +0.056 A ATOM 7 C LIG 1 0.435 1.055 0.511 0.00 0.00 +0.036 A ENDROOT BRANCH 5 8 ATOM 8 N LIG 1 -2.705 -0.395 -0.851 0.00 0.00 -0.325 N ATOM 9 C LIG 1 -3.184 -0.568 -2.234 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -3.338 -2.051 -2.689 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -4.050 -2.032 -4.054 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -4.052 -2.910 -1.696 0.00 0.00 -0.297 NA ATOM 13 C LIG 1 -4.083 -4.312 -2.131 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -3.407 -2.771 -0.355 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -4.129 -3.581 0.735 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -3.369 -1.292 0.118 0.00 0.00 +0.123 C ENDBRANCH 5 8 BRANCH 1 21 ATOM 17 C LIG 1 5.551 0.847 0.775 0.00 0.00 +0.234 A ATOM 18 C LIG 1 4.654 0.905 1.839 0.00 0.00 +0.103 A ATOM 19 CL LIG 1 5.159 1.212 3.458 0.00 0.00 -0.078 Cl ATOM 20 C LIG 1 3.298 0.700 1.580 0.00 0.00 +0.035 A ATOM 21 C LIG 1 2.854 0.440 0.275 0.00 0.00 +0.005 A ATOM 22 C LIG 1 3.842 0.403 -0.712 0.00 0.00 +0.123 A ATOM 23 N LIG 1 5.167 0.600 -0.498 0.00 0.00 -0.219 NA BRANCH 17 24 ATOM 24 O LIG 1 6.890 1.048 1.046 0.00 0.00 -0.475 OA BRANCH 24 25 ATOM 25 C LIG 1 7.768 0.948 -0.077 0.00 0.00 +0.233 C BRANCH 25 27 ATOM 26 C LIG 1 8.867 -1.131 0.863 0.00 0.00 +0.010 C ATOM 27 C LIG 1 8.181 -0.507 -0.353 0.00 0.00 +0.020 C ATOM 28 C LIG 1 9.096 -0.575 -1.575 0.00 0.00 +0.010 C ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 1 21 BRANCH 6 29 ATOM 29 N LIG 1 -1.958 1.678 0.708 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.868 1.394 0.350 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.857 2.783 1.514 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -0.845 3.273 1.995 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -3.176 3.433 1.752 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -4.187 2.901 2.658 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -5.346 3.573 2.816 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -5.595 4.837 2.078 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -6.648 5.446 2.204 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -4.577 5.260 1.261 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -4.739 6.133 0.771 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -3.391 4.587 1.101 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -3.894 1.638 3.404 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -4.851 1.349 4.324 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -2.717 1.685 4.072 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -3.841 0.571 2.567 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 6 29 TORSDOF 8