REMARK Name = BDB004707 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.068 -3.005 -1.962 0.00 0.00 +0.064 A ATOM 2 C LIG 1 0.327 -2.858 -1.982 0.00 0.00 +0.088 A ATOM 3 C LIG 1 0.875 -1.848 -1.176 0.00 0.00 +0.043 A ATOM 4 C LIG 1 2.279 -1.715 -1.213 0.00 0.00 +0.130 A ATOM 5 N LIG 1 3.058 -2.523 -1.948 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 2.434 -3.447 -2.681 0.00 0.00 +0.223 A ATOM 7 C LIG 1 0.026 -1.033 -0.380 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -1.360 -1.181 -0.396 0.00 0.00 +0.036 A ATOM 9 N LIG 1 1.115 -3.631 -2.748 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -1.905 -2.183 -1.185 0.00 0.00 +0.038 A ENDROOT BRANCH 8 11 ATOM 11 N LIG 1 -2.126 -0.326 0.421 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -1.618 0.347 0.976 0.00 0.00 +0.156 HD ATOM 13 C LIG 1 -3.496 -0.108 0.332 0.00 0.00 +0.308 C ATOM 14 N LIG 1 -3.925 0.663 1.400 0.00 0.00 -0.269 N ATOM 15 H LIG 1 -3.299 0.706 2.190 0.00 0.00 +0.156 HD ATOM 16 O LIG 1 -4.204 -0.534 -0.571 0.00 0.00 -0.252 OA BRANCH 14 17 ATOM 17 C LIG 1 -5.212 1.200 1.608 0.00 0.00 +0.035 A ATOM 18 C LIG 1 -5.466 1.793 2.852 0.00 0.00 +0.023 A ATOM 19 C LIG 1 -6.714 2.357 3.133 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -7.718 2.339 2.169 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -7.472 1.760 0.926 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -6.224 1.195 0.646 0.00 0.00 +0.023 A ENDBRANCH 14 17 ENDBRANCH 8 11 BRANCH 1 26 ATOM 23 N LIG 1 -2.785 -3.706 -3.515 0.00 0.00 -0.325 N ATOM 24 H LIG 1 -3.099 -2.750 -3.609 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -3.230 -4.421 -4.074 0.00 0.00 +0.145 HD ATOM 26 C LIG 1 -1.712 -4.082 -2.752 0.00 0.00 +0.244 C ATOM 27 O LIG 1 -1.344 -5.247 -2.706 0.00 0.00 -0.270 OA ENDBRANCH 1 26 BRANCH 4 28 ATOM 28 N LIG 1 2.896 -0.701 -0.444 0.00 0.00 -0.324 N ATOM 29 H LIG 1 2.507 0.195 -0.724 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 C LIG 1 4.352 -0.681 -0.525 0.00 0.00 +0.138 C BRANCH 30 31 ATOM 31 C LIG 1 4.861 0.441 0.355 0.00 0.00 -0.030 A ATOM 32 C LIG 1 5.300 1.652 -0.202 0.00 0.00 +0.019 A ATOM 33 C LIG 1 5.759 2.710 0.610 0.00 0.00 +0.073 A ATOM 34 C LIG 1 5.765 2.533 1.999 0.00 0.00 +0.053 A ATOM 35 CL LIG 1 6.302 3.768 3.078 0.00 0.00 -0.083 Cl ATOM 36 C LIG 1 5.323 1.332 2.563 0.00 0.00 +0.021 A ATOM 37 C LIG 1 4.871 0.295 1.747 0.00 0.00 +0.006 A BRANCH 33 38 ATOM 38 C LIG 1 6.224 3.996 -0.019 0.00 0.00 +0.419 C ATOM 39 F LIG 1 7.523 4.291 0.260 0.00 0.00 -0.166 F ATOM 40 F LIG 1 6.144 3.978 -1.383 0.00 0.00 -0.166 F ATOM 41 F LIG 1 5.489 5.074 0.366 0.00 0.00 -0.166 F ENDBRANCH 33 38 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 4 28 TORSDOF 7