REMARK Name = BDB009560 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.093 0.009 0.346 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.218 -0.168 -0.337 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.171 -1.224 0.291 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -0.371 -2.374 0.904 0.00 0.00 +0.023 C ATOM 5 C LIG 1 0.622 -1.857 1.937 0.00 0.00 +0.086 C ATOM 6 C LIG 1 1.581 -0.869 1.305 0.00 0.00 +0.220 C ATOM 7 O LIG 1 2.747 -0.829 1.700 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.961 1.161 -0.493 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -1.450 1.546 -1.753 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -2.143 2.748 -1.910 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.353 3.576 -0.810 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -3.207 5.056 -1.005 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -1.878 3.211 0.446 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.187 2.007 0.606 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -2.205 -1.742 -0.706 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -1.840 -2.525 -1.813 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -2.809 -2.967 -2.716 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -2.341 -3.923 -4.068 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -4.149 -2.636 -2.535 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -4.524 -1.856 -1.443 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.559 -1.411 -0.536 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 2.055 0.980 -0.263 0.00 0.00 +0.114 C BRANCH 22 24 ATOM 23 C LIG 1 2.608 3.444 0.233 0.00 0.00 +0.006 C ATOM 24 C LIG 1 2.473 2.035 0.797 0.00 0.00 +0.022 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 3.292 0.334 -0.956 0.00 0.00 +0.238 C BRANCH 25 26 ATOM 26 C LIG 1 2.883 -0.723 -1.987 0.00 0.00 +0.417 C ATOM 27 F LIG 1 2.299 -1.806 -1.429 0.00 0.00 -0.168 F ATOM 28 F LIG 1 3.979 -1.162 -2.657 0.00 0.00 -0.168 F ATOM 29 F LIG 1 2.024 -0.227 -2.906 0.00 0.00 -0.168 F ENDBRANCH 25 26 BRANCH 25 30 ATOM 30 O LIG 1 4.090 1.369 -1.583 0.00 0.00 -0.381 OA ATOM 31 H LIG 1 4.821 0.923 -2.051 0.00 0.00 +0.210 HD ENDBRANCH 25 30 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 32 ATOM 32 C LIG 1 -0.043 -1.218 3.158 0.00 0.00 +0.133 C BRANCH 32 33 ATOM 33 C LIG 1 0.936 -0.982 4.275 0.00 0.00 +0.305 C ATOM 34 O LIG 1 1.174 0.096 4.794 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 1.519 -2.110 4.716 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 2.145 -1.801 5.404 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10