REMARK Name = BDB045149 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.483 0.241 -1.281 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.905 -0.693 -0.320 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -0.026 -1.062 0.702 0.00 0.00 +0.050 A ATOM 4 C LIG 1 1.256 -0.501 0.777 0.00 0.00 +0.049 A ATOM 5 C LIG 1 1.676 0.430 -0.170 0.00 0.00 +0.121 A ATOM 6 C LIG 1 0.804 0.791 -1.199 0.00 0.00 +0.057 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -2.143 1.780 -2.327 0.00 0.00 +0.037 C ATOM 8 C LIG 1 -1.373 0.673 -2.368 0.00 0.00 +0.022 C BRANCH 7 9 ATOM 9 C LIG 1 -3.033 2.105 -3.471 0.00 0.00 +0.333 C ATOM 10 O LIG 1 -3.813 3.041 -3.514 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 -2.918 1.266 -4.513 0.00 0.00 -0.477 OA ATOM 12 H LIG 1 -3.558 1.619 -5.165 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 7 9 BRANCH 7 13 ATOM 13 C LIG 1 -2.182 2.770 -1.185 0.00 0.00 +0.042 C BRANCH 13 14 ATOM 14 C LIG 1 -3.342 2.493 -0.223 0.00 0.00 +0.005 C BRANCH 14 16 ATOM 15 C LIG 1 -2.274 3.449 1.887 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -3.441 3.514 0.913 0.00 0.00 -0.003 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 7 13 ENDBRANCH 1 8 BRANCH 2 17 ATOM 17 O LIG 1 -2.167 -1.204 -0.481 0.00 0.00 -0.487 OA BRANCH 17 18 ATOM 18 C LIG 1 -2.765 -1.838 0.648 0.00 0.00 +0.264 C BRANCH 18 19 ATOM 19 C LIG 1 -4.230 -2.115 0.378 0.00 0.00 -0.010 A ATOM 20 C LIG 1 -4.861 -3.196 1.011 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -6.221 -3.446 0.806 0.00 0.00 +0.013 A ATOM 22 C LIG 1 -6.981 -2.619 -0.034 0.00 0.00 +0.055 A ATOM 23 C LIG 1 -6.355 -1.525 -0.648 0.00 0.00 +0.013 A ATOM 24 C LIG 1 -4.996 -1.276 -0.443 0.00 0.00 +0.007 A BRANCH 22 25 ATOM 25 C LIG 1 -8.453 -2.876 -0.239 0.00 0.00 +0.417 C ATOM 26 F LIG 1 -8.903 -2.474 -1.461 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -9.224 -2.227 0.676 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -8.784 -4.194 -0.139 0.00 0.00 -0.166 F ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 2 17 BRANCH 5 29 ATOM 29 O LIG 1 2.892 1.049 -0.217 0.00 0.00 -0.492 OA BRANCH 29 30 ATOM 30 C LIG 1 3.833 0.816 0.832 0.00 0.00 +0.232 C BRANCH 30 31 ATOM 31 C LIG 1 4.707 -0.419 0.546 0.00 0.00 +0.027 C ATOM 32 C LIG 1 5.601 -0.718 1.763 0.00 0.00 +0.007 C ATOM 33 C LIG 1 6.809 -1.566 1.379 0.00 0.00 +0.012 C ATOM 34 C LIG 1 7.719 -0.855 0.358 0.00 0.00 +0.093 C ATOM 35 C LIG 1 6.954 0.177 -0.488 0.00 0.00 +0.012 C ATOM 36 C LIG 1 5.520 -0.267 -0.757 0.00 0.00 +0.007 C BRANCH 34 37 ATOM 37 C LIG 1 8.917 -0.201 1.036 0.00 0.00 +0.393 C ATOM 38 F LIG 1 9.726 0.388 0.128 0.00 0.00 -0.170 F ATOM 39 F LIG 1 9.656 -1.113 1.704 0.00 0.00 -0.170 F ATOM 40 F LIG 1 8.532 0.745 1.920 0.00 0.00 -0.170 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 14