REMARK Name = BDB056097 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.442 -0.887 -0.501 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.265 0.573 -0.025 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -1.830 1.598 -0.990 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -2.799 2.360 -0.338 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -3.493 3.377 -0.957 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -3.188 3.627 -2.295 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.216 2.871 -2.974 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -4.016 4.883 -3.131 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -2.932 1.938 0.974 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -3.560 2.331 1.660 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -1.527 1.843 -2.320 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -2.065 0.892 1.269 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -1.968 0.367 2.366 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 0.260 0.658 0.166 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.628 -0.742 0.691 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -0.466 -1.663 0.281 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.057 -2.399 -0.307 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 0.794 1.845 0.950 0.00 0.00 -0.004 A ATOM 19 C LIG 1 1.282 2.964 0.253 0.00 0.00 +0.145 A ATOM 20 F LIG 1 1.279 2.948 -1.089 0.00 0.00 -0.204 F ATOM 21 C LIG 1 1.779 4.081 0.926 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 2.378 5.437 0.051 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 1.797 4.103 2.317 0.00 0.00 +0.023 A ATOM 24 C LIG 1 1.313 3.007 3.029 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.816 1.888 2.353 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.962 -1.214 0.081 0.00 0.00 +0.231 C ATOM 27 N LIG 1 3.081 -0.597 0.606 0.00 0.00 -0.311 N ATOM 28 H LIG 1 2.944 0.089 1.341 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.015 -2.059 -0.811 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.441 -0.888 0.102 0.00 0.00 +0.078 C ATOM 31 C LIG 1 5.068 -2.180 0.667 0.00 0.00 +0.053 C ATOM 32 C LIG 1 5.760 -1.324 1.749 0.00 0.00 +0.118 C ATOM 33 C LIG 1 5.556 -0.103 0.825 0.00 0.00 +0.053 C BRANCH 32 34 ATOM 34 O LIG 1 7.123 -1.669 2.047 0.00 0.00 -0.392 OA ATOM 35 H LIG 1 7.437 -0.975 2.652 0.00 0.00 +0.210 HD ENDBRANCH 32 34 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 36 ATOM 36 C LIG 1 -2.879 -1.439 -0.382 0.00 0.00 +0.026 C BRANCH 36 38 ATOM 37 C LIG 1 -4.734 -3.021 -0.944 0.00 0.00 +0.010 C ATOM 38 C LIG 1 -3.211 -2.794 -1.075 0.00 0.00 -0.036 C ATOM 39 C LIG 1 -2.502 -3.985 -0.411 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -2.857 -2.762 -2.571 0.00 0.00 +0.010 C ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 6