REMARK Name = BDB043982 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.074 -1.635 -1.082 0.00 0.00 +0.191 C ATOM 2 C LIG 1 0.329 -1.655 -1.570 0.00 0.00 +0.283 C ATOM 3 O LIG 1 0.885 -2.598 -2.103 0.00 0.00 -0.267 OA ATOM 4 N LIG 1 0.874 -0.417 -1.285 0.00 0.00 -0.279 N ATOM 5 C LIG 1 -0.021 0.400 -0.492 0.00 0.00 +0.145 C ATOM 6 C LIG 1 -1.236 -0.466 -0.452 0.00 0.00 +0.071 C ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.244 1.777 -1.082 0.00 0.00 -0.022 A ATOM 8 C LIG 1 -0.080 2.915 -0.274 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -0.297 4.194 -0.791 0.00 0.00 +0.015 A ATOM 10 C LIG 1 -0.682 4.346 -2.121 0.00 0.00 +0.018 A ATOM 11 BR LIG 1 -0.978 6.078 -2.820 0.00 0.00 -0.050 Br ATOM 12 C LIG 1 -0.854 3.232 -2.938 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -0.637 1.953 -2.421 0.00 0.00 +0.007 A ENDBRANCH 5 7 BRANCH 6 14 ATOM 14 C LIG 1 -2.504 -0.044 0.161 0.00 0.00 +0.195 C ATOM 15 O LIG 1 -3.575 -0.165 -0.423 0.00 0.00 -0.287 OA BRANCH 14 16 ATOM 16 C LIG 1 -2.445 0.624 1.483 0.00 0.00 +0.022 A ATOM 17 C LIG 1 -3.283 1.720 1.713 0.00 0.00 +0.012 A ATOM 18 C LIG 1 -3.238 2.386 2.939 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -2.366 1.949 3.937 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -1.545 0.842 3.717 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -1.586 0.173 2.493 0.00 0.00 +0.012 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 22 ATOM 22 O LIG 1 -1.975 -2.657 -1.159 0.00 0.00 -0.484 OA BRANCH 22 24 ATOM 23 C LIG 1 -1.739 -4.718 -2.358 0.00 0.00 +0.051 C ATOM 24 C LIG 1 -2.102 -3.241 -2.461 0.00 0.00 +0.168 C ATOM 25 C LIG 1 -3.554 -3.074 -2.898 0.00 0.00 +0.051 C ENDBRANCH 22 24 ENDBRANCH 1 22 BRANCH 4 26 ATOM 26 C LIG 1 2.285 -0.115 -1.441 0.00 0.00 +0.144 C BRANCH 26 27 ATOM 27 C LIG 1 3.034 -0.213 -0.134 0.00 0.00 -0.030 A ATOM 28 C LIG 1 3.285 -1.464 0.446 0.00 0.00 +0.006 A ATOM 29 C LIG 1 3.950 -1.559 1.670 0.00 0.00 +0.013 A ATOM 30 C LIG 1 4.372 -0.404 2.342 0.00 0.00 +0.055 A ATOM 31 C LIG 1 4.126 0.848 1.757 0.00 0.00 +0.013 A ATOM 32 C LIG 1 3.462 0.943 0.532 0.00 0.00 +0.006 A BRANCH 30 33 ATOM 33 C LIG 1 5.100 -0.491 3.661 0.00 0.00 +0.417 C ATOM 34 F LIG 1 5.056 -1.728 4.228 0.00 0.00 -0.166 F ATOM 35 F LIG 1 6.419 -0.175 3.550 0.00 0.00 -0.166 F ATOM 36 F LIG 1 4.589 0.362 4.594 0.00 0.00 -0.166 F ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 8