REMARK Name = BDB031463 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.402 0.581 0.871 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.273 1.353 1.196 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.019 0.852 0.881 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.296 1.458 1.119 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.240 0.578 0.627 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.646 -0.631 0.069 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.459 2.525 1.681 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.824 -0.378 0.263 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.919 -1.136 -0.081 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.773 -2.317 -0.692 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.201 -0.661 0.212 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.012 -0.833 -1.412 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.839 -1.898 -1.824 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.195 -2.060 -3.165 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.729 -1.161 -4.120 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.179 -1.358 -5.767 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -0.903 -0.107 -3.746 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.551 0.058 -2.404 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 5.436 1.692 -0.088 0.00 0.00 +0.046 C ATOM 20 C LIG 1 4.825 1.056 1.163 0.00 0.00 +0.085 C ATOM 21 C LIG 1 4.939 2.027 2.348 0.00 0.00 +0.046 C BRANCH 20 22 ATOM 22 O LIG 1 5.633 -0.077 1.504 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 5.157 -0.577 2.190 0.00 0.00 +0.211 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 6 24 ATOM 24 O LIG 1 -1.074 -1.782 0.817 0.00 0.00 -0.342 OA BRANCH 24 25 ATOM 25 C LIG 1 -1.093 -1.743 2.234 0.00 0.00 +0.149 C ATOM 26 C LIG 1 0.245 -1.941 2.934 0.00 0.00 +0.191 C ATOM 27 O LIG 1 -0.024 -2.590 4.188 0.00 0.00 -0.377 OA ATOM 28 C LIG 1 -1.379 -3.053 4.175 0.00 0.00 +0.162 C ATOM 29 C LIG 1 -1.853 -2.952 2.744 0.00 0.00 +0.062 C ENDBRANCH 24 25 ENDBRANCH 6 24 BRANCH 5 30 ATOM 30 C LIG 1 -2.663 0.879 0.587 0.00 0.00 +0.166 C BRANCH 30 31 ATOM 31 C LIG 1 -3.129 1.491 -0.719 0.00 0.00 +0.059 A ATOM 32 N LIG 1 -2.456 2.573 -1.190 0.00 0.00 -0.257 NA ATOM 33 C LIG 1 -2.879 3.114 -2.360 0.00 0.00 +0.131 A ATOM 34 C LIG 1 -3.948 2.624 -3.094 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 -4.420 3.358 -4.572 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -4.635 1.525 -2.600 0.00 0.00 +0.023 A ATOM 37 C LIG 1 -4.226 0.951 -1.395 0.00 0.00 +0.026 A ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 7