REMARK Name = BDB012064 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.126 -1.133 -1.203 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -1.133 -1.762 -0.547 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.141 -0.587 -0.453 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -3.108 -0.697 0.706 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.413 -0.754 0.212 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.516 -0.877 1.028 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.281 -0.945 2.401 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.975 -0.885 2.921 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -6.615 -1.100 3.480 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.403 -0.658 -1.170 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -5.219 -0.652 -1.765 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.873 -0.757 2.070 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.111 -0.517 -1.663 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.813 -0.344 -2.833 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.208 0.636 -0.397 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -0.164 0.328 -1.401 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.599 0.400 -2.337 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -1.683 -3.062 -1.116 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -1.637 -3.403 -2.474 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -1.064 -2.569 -3.353 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -2.191 -4.598 -2.941 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -2.131 -5.004 -4.616 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -2.811 -5.476 -2.055 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -2.870 -5.157 -0.702 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -2.316 -3.963 -0.238 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 2.189 -0.176 -0.349 0.00 0.00 -0.281 N ATOM 27 H LIG 1 1.810 0.600 -0.898 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 1.372 -1.290 -0.292 0.00 0.00 +0.235 C ATOM 29 O LIG 1 1.580 -2.310 0.356 0.00 0.00 -0.274 OA BRANCH 26 31 ATOM 30 C LIG 1 3.990 1.350 0.103 0.00 0.00 +0.142 A ATOM 31 C LIG 1 3.417 0.073 0.290 0.00 0.00 +0.076 A ATOM 32 C LIG 1 4.081 -0.878 1.068 0.00 0.00 +0.028 A ATOM 33 C LIG 1 5.305 -0.565 1.669 0.00 0.00 +0.015 A ATOM 34 C LIG 1 5.867 0.701 1.498 0.00 0.00 +0.040 A ATOM 35 C LIG 1 5.213 1.655 0.706 0.00 0.00 +0.060 A BRANCH 34 36 ATOM 36 C LIG 1 7.173 1.073 2.111 0.00 0.00 +0.242 C ATOM 37 O LIG 1 7.881 1.954 1.634 0.00 0.00 -0.270 OA ATOM 38 N LIG 1 7.540 0.418 3.256 0.00 0.00 -0.325 N ATOM 39 H LIG 1 6.871 -0.091 3.821 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 8.366 0.772 3.723 0.00 0.00 +0.145 HD ENDBRANCH 34 36 BRANCH 30 42 ATOM 41 C LIG 1 3.839 3.484 -0.958 0.00 0.00 +0.277 C ATOM 42 O LIG 1 3.263 2.213 -0.684 0.00 0.00 -0.493 OA ENDBRANCH 30 42 ENDBRANCH 26 31 ENDBRANCH 1 28 BRANCH 15 43 ATOM 43 C LIG 1 -1.854 2.007 -0.648 0.00 0.00 +0.032 C BRANCH 43 44 ATOM 44 C LIG 1 -0.871 3.197 -0.570 0.00 0.00 +0.092 C ATOM 45 C LIG 1 -0.254 3.348 0.823 0.00 0.00 +0.016 C BRANCH 44 46 ATOM 46 C LIG 1 -1.590 4.483 -0.961 0.00 0.00 +0.393 C ATOM 47 F LIG 1 -2.071 4.407 -2.220 0.00 0.00 -0.170 F ATOM 48 F LIG 1 -0.757 5.547 -0.906 0.00 0.00 -0.170 F ATOM 49 F LIG 1 -2.633 4.738 -0.139 0.00 0.00 -0.170 F ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 15 43 TORSDOF 8