REMARK Name = BDB012073 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.065 0.852 -1.189 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.568 -0.417 -0.458 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.085 -0.190 -0.310 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -2.718 -0.963 0.824 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.707 -1.804 0.311 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.459 -2.643 1.104 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.192 -2.625 2.473 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.202 -1.784 3.012 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -5.093 -3.650 3.523 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.803 -1.642 -1.062 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.457 -2.119 -1.666 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.455 -0.940 2.183 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.906 -0.690 -1.526 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.801 -0.322 -2.686 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.154 1.341 -0.172 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -1.191 1.830 -1.189 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -1.639 1.779 -2.111 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -0.111 -1.746 -1.036 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.332 -2.757 -0.167 0.00 0.00 +0.145 A ATOM 20 F LIG 1 0.334 -2.527 1.156 0.00 0.00 -0.204 F ATOM 21 C LIG 1 0.781 -3.987 -0.651 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 1.341 -5.204 0.430 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 0.787 -4.235 -2.021 0.00 0.00 +0.023 A ATOM 24 C LIG 1 0.343 -3.248 -2.900 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.101 -2.015 -2.413 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 2.285 0.612 -0.635 0.00 0.00 -0.281 N ATOM 27 H LIG 1 2.187 -0.227 -1.199 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 1.175 1.423 -0.454 0.00 0.00 +0.235 C ATOM 29 O LIG 1 1.138 2.442 0.228 0.00 0.00 -0.274 OA BRANCH 26 31 ATOM 30 C LIG 1 4.479 -0.309 -0.324 0.00 0.00 +0.142 A ATOM 31 C LIG 1 3.572 0.744 -0.072 0.00 0.00 +0.076 A ATOM 32 C LIG 1 3.972 1.832 0.705 0.00 0.00 +0.028 A ATOM 33 C LIG 1 5.267 1.880 1.227 0.00 0.00 +0.017 A ATOM 34 C LIG 1 6.171 0.843 0.974 0.00 0.00 +0.062 A ATOM 35 C LIG 1 5.776 -0.254 0.196 0.00 0.00 +0.062 A BRANCH 30 37 ATOM 36 C LIG 1 4.784 -2.509 -1.199 0.00 0.00 +0.277 C ATOM 37 O LIG 1 3.982 -1.338 -1.094 0.00 0.00 -0.493 OA ENDBRANCH 30 37 BRANCH 34 38 ATOM 38 C LIG 1 7.535 0.946 1.549 0.00 0.00 +0.337 C ATOM 39 O LIG 1 7.956 1.863 2.229 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 8.311 -0.109 1.244 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 9.163 0.098 1.684 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 34 38 ENDBRANCH 26 31 ENDBRANCH 1 28 BRANCH 15 42 ATOM 42 C LIG 1 -3.550 1.968 -0.353 0.00 0.00 +0.029 C BRANCH 42 43 ATOM 43 C LIG 1 -3.666 3.350 0.276 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -5.051 3.784 0.724 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -4.013 3.430 1.751 0.00 0.00 +0.010 C BRANCH 43 46 ATOM 46 C LIG 1 -2.730 4.398 -0.289 0.00 0.00 +0.220 C ATOM 47 F LIG 1 -3.134 5.638 0.109 0.00 0.00 -0.248 F ENDBRANCH 43 46 ENDBRANCH 42 43 ENDBRANCH 15 42 TORSDOF 9