REMARK Name = BDB031405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.864 1.558 2.081 0.00 0.00 -0.016 A ATOM 2 C LIG 1 2.599 1.695 0.704 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.610 0.911 0.135 0.00 0.00 +0.045 A ATOM 4 C LIG 1 1.125 0.914 -1.240 0.00 0.00 +0.250 C ATOM 5 N LIG 1 0.067 0.027 -1.309 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.112 -0.737 -0.064 0.00 0.00 +0.192 C ATOM 7 O LIG 1 1.586 1.603 -2.131 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.870 -0.018 0.853 0.00 0.00 +0.019 A ATOM 9 C LIG 1 1.105 -0.163 2.212 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.103 0.619 2.817 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.306 -2.222 -0.165 0.00 0.00 +0.007 A ATOM 12 C LIG 1 1.098 -2.703 -1.227 0.00 0.00 +0.010 A ATOM 13 C LIG 1 1.501 -4.042 -1.287 0.00 0.00 +0.020 A ATOM 14 C LIG 1 1.135 -4.922 -0.275 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 1.632 -6.567 -0.347 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 0.379 -4.473 0.802 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -0.021 -3.134 0.860 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 3.908 2.497 4.249 0.00 0.00 +0.046 C ATOM 19 C LIG 1 3.962 2.410 2.718 0.00 0.00 +0.085 C ATOM 20 C LIG 1 5.343 1.907 2.285 0.00 0.00 +0.046 C BRANCH 19 21 ATOM 21 O LIG 1 3.828 3.757 2.245 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 2.880 3.978 2.269 0.00 0.00 +0.211 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 23 ATOM 23 O LIG 1 -1.400 -0.448 0.482 0.00 0.00 -0.347 OA BRANCH 23 24 ATOM 24 C LIG 1 -2.479 -1.290 0.089 0.00 0.00 +0.165 C BRANCH 24 25 ATOM 25 C LIG 1 -3.769 -0.486 0.189 0.00 0.00 +0.056 C BRANCH 25 26 ATOM 26 C LIG 1 -4.973 -1.260 -0.328 0.00 0.00 +0.158 C BRANCH 26 27 ATOM 27 O LIG 1 -4.747 -1.788 -1.628 0.00 0.00 -0.395 OA ATOM 28 H LIG 1 -4.229 -1.134 -2.142 0.00 0.00 +0.209 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 5 29 ATOM 29 C LIG 1 -0.688 -0.180 -2.538 0.00 0.00 +0.166 C BRANCH 29 30 ATOM 30 C LIG 1 -1.845 0.782 -2.764 0.00 0.00 +0.059 A ATOM 31 N LIG 1 -3.069 0.242 -3.034 0.00 0.00 -0.257 NA ATOM 32 C LIG 1 -4.073 1.108 -3.348 0.00 0.00 +0.131 A ATOM 33 C LIG 1 -3.935 2.485 -3.374 0.00 0.00 +0.059 A ATOM 34 CL LIG 1 -5.262 3.500 -3.761 0.00 0.00 -0.082 Cl ATOM 35 C LIG 1 -2.692 3.021 -3.082 0.00 0.00 +0.023 A ATOM 36 C LIG 1 -1.633 2.163 -2.785 0.00 0.00 +0.026 A ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 10