REMARK Name = BDB007433 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.898 -0.506 0.293 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.663 0.525 -0.830 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.913 1.067 -1.492 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -2.820 0.896 -2.875 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -3.804 1.298 -3.753 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.943 1.881 -3.202 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.081 2.030 -1.812 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.214 2.405 -4.239 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -1.652 0.227 -3.194 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -1.379 -0.078 -4.118 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -4.066 1.609 -0.946 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -0.940 -0.115 -2.055 0.00 0.00 +0.230 C ATOM 13 O LIG 1 0.085 -0.778 -2.036 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.644 1.535 -0.215 0.00 0.00 +0.069 C ATOM 15 C LIG 1 -0.110 0.804 1.042 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -0.578 -0.614 0.952 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 0.050 -1.103 0.298 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -1.129 2.950 0.057 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -2.029 3.267 1.083 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -2.515 2.285 1.857 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -2.458 4.580 1.293 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -3.583 4.941 2.545 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -1.987 5.607 0.479 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -1.090 5.315 -0.546 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.666 4.000 -0.757 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.426 0.842 1.154 0.00 0.00 +0.231 C ATOM 27 N LIG 1 1.922 -0.149 1.980 0.00 0.00 -0.314 N ATOM 28 H LIG 1 1.258 -0.869 2.254 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.129 1.688 0.610 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.340 -0.381 2.143 0.00 0.00 +0.104 C BRANCH 30 31 ATOM 31 C LIG 1 3.907 -1.185 0.972 0.00 0.00 +0.022 C BRANCH 31 32 ATOM 32 C LIG 1 5.400 -1.514 1.143 0.00 0.00 -0.007 C ATOM 33 C LIG 1 5.911 -2.417 0.018 0.00 0.00 +0.035 C ATOM 34 C LIG 1 6.218 -1.468 -1.139 0.00 0.00 +0.115 C ATOM 35 C LIG 1 6.491 -0.102 -0.505 0.00 0.00 +0.031 C ATOM 36 C LIG 1 6.322 -0.301 1.000 0.00 0.00 +0.006 C BRANCH 34 37 ATOM 37 O LIG 1 7.345 -1.936 -1.861 0.00 0.00 -0.392 OA ATOM 38 H LIG 1 7.526 -1.290 -2.565 0.00 0.00 +0.210 HD ENDBRANCH 34 37 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 39 ATOM 39 C LIG 1 -2.443 -1.873 -0.175 0.00 0.00 +0.026 C BRANCH 39 41 ATOM 40 C LIG 1 -1.919 -3.238 1.943 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -2.991 -2.840 0.917 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -4.189 -2.217 1.655 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -3.477 -4.122 0.207 0.00 0.00 +0.010 C ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 8