REMARK Name = BDB046581 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.554 0.436 2.679 0.00 0.00 +0.244 C ATOM 2 N LIG 1 1.782 -0.090 2.341 0.00 0.00 -0.307 N ATOM 3 H LIG 1 1.873 -0.611 1.481 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.396 1.297 3.537 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 -2.884 -0.966 0.506 0.00 0.00 -0.047 A ATOM 6 C LIG 1 -1.768 -1.800 0.658 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -0.641 -1.361 1.360 0.00 0.00 +0.013 A ATOM 8 C LIG 1 -0.616 -0.075 1.911 0.00 0.00 +0.037 A ATOM 9 C LIG 1 -1.732 0.757 1.771 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -2.856 0.317 1.068 0.00 0.00 +0.004 A BRANCH 5 11 ATOM 11 C LIG 1 -4.100 -1.437 -0.259 0.00 0.00 +0.049 C BRANCH 11 12 ATOM 12 C LIG 1 -3.904 -1.410 -1.784 0.00 0.00 +0.102 C BRANCH 12 14 ATOM 13 C LIG 1 -4.847 -2.294 -3.978 0.00 0.00 +0.004 C ATOM 14 C LIG 1 -5.095 -2.073 -2.493 0.00 0.00 +0.011 C ENDBRANCH 12 14 BRANCH 12 15 ATOM 15 C LIG 1 -3.770 0.023 -2.246 0.00 0.00 +0.308 C ATOM 16 O LIG 1 -4.526 0.946 -1.990 0.00 0.00 -0.251 OA BRANCH 15 17 ATOM 17 O LIG 1 -2.694 0.217 -3.032 0.00 0.00 -0.480 OA ATOM 18 H LIG 1 -2.721 1.173 -3.242 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 12 15 ENDBRANCH 11 12 ENDBRANCH 5 11 ENDBRANCH 1 8 BRANCH 2 19 ATOM 19 C LIG 1 3.005 0.411 2.929 0.00 0.00 +0.143 C BRANCH 19 20 ATOM 20 C LIG 1 3.665 1.432 2.031 0.00 0.00 +0.012 A ATOM 21 C LIG 1 4.652 1.075 1.090 0.00 0.00 +0.135 A ATOM 22 C LIG 1 5.221 2.070 0.284 0.00 0.00 +0.046 A ATOM 23 C LIG 1 4.812 3.402 0.403 0.00 0.00 +0.004 A ATOM 24 C LIG 1 3.828 3.754 1.321 0.00 0.00 +0.001 A ATOM 25 C LIG 1 3.256 2.774 2.129 0.00 0.00 +0.009 A BRANCH 21 26 ATOM 26 O LIG 1 4.973 -0.254 1.036 0.00 0.00 -0.405 OA BRANCH 26 27 ATOM 27 C LIG 1 6.081 -0.645 0.241 0.00 0.00 +0.575 C ATOM 28 F LIG 1 6.286 -1.970 0.413 0.00 0.00 -0.133 F ATOM 29 F LIG 1 7.205 0.004 0.611 0.00 0.00 -0.133 F ATOM 30 F LIG 1 5.838 -0.428 -1.069 0.00 0.00 -0.133 F ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 19 20 ENDBRANCH 2 19 TORSDOF 10