REMARK Name = BDB039917 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.626 -1.647 -0.350 0.00 0.00 +0.082 S ATOM 2 O LIG 1 -2.432 -2.828 -0.582 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -0.980 -0.970 -1.451 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 -3.017 0.729 0.021 0.00 0.00 +0.151 A ATOM 5 C LIG 1 -2.633 -0.505 0.562 0.00 0.00 +0.191 A ATOM 6 C LIG 1 -3.077 -0.878 1.841 0.00 0.00 +0.151 A ATOM 7 C LIG 1 -3.871 -0.006 2.590 0.00 0.00 +0.048 A ATOM 8 C LIG 1 -4.276 1.208 2.042 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -3.869 1.563 0.757 0.00 0.00 +0.048 A BRANCH 4 10 ATOM 10 O LIG 1 -2.674 1.070 -1.259 0.00 0.00 -0.478 OA BRANCH 10 12 ATOM 11 C LIG 1 -2.368 2.872 -2.794 0.00 0.00 +0.061 C ATOM 12 C LIG 1 -2.016 2.349 -1.404 0.00 0.00 +0.274 C BRANCH 12 13 ATOM 13 C LIG 1 -0.496 2.259 -1.235 0.00 0.00 +0.426 C ATOM 14 F LIG 1 -0.172 1.697 -0.048 0.00 0.00 -0.167 F ATOM 15 F LIG 1 0.045 3.504 -1.242 0.00 0.00 -0.167 F ATOM 16 F LIG 1 0.104 1.559 -2.216 0.00 0.00 -0.167 F ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 4 10 BRANCH 6 17 ATOM 17 O LIG 1 -2.678 -2.088 2.360 0.00 0.00 -0.487 OA BRANCH 17 18 ATOM 18 C LIG 1 -3.689 -2.895 3.010 0.00 0.00 +0.174 C ATOM 19 C LIG 1 -3.325 -4.396 3.147 0.00 0.00 +0.045 C ATOM 20 C LIG 1 -4.806 -4.716 2.880 0.00 0.00 +0.007 C ATOM 21 C LIG 1 -4.896 -3.363 2.153 0.00 0.00 +0.045 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 1 5 BRANCH 1 22 ATOM 22 N LIG 1 -0.419 -2.094 0.747 0.00 0.00 -0.179 N ATOM 23 H LIG 1 -0.915 -2.484 1.552 0.00 0.00 +0.177 HD ATOM 24 C LIG 1 0.505 -1.126 1.190 0.00 0.00 +0.298 C ATOM 25 O LIG 1 0.403 -0.708 2.335 0.00 0.00 -0.265 OA BRANCH 24 26 ATOM 26 C LIG 1 1.587 -0.821 0.281 0.00 0.00 +0.192 A ATOM 27 O LIG 1 2.460 0.175 0.641 0.00 0.00 -0.450 OA ATOM 28 C LIG 1 3.385 0.289 -0.349 0.00 0.00 +0.138 A ATOM 29 C LIG 1 3.137 -0.635 -1.348 0.00 0.00 +0.021 A ATOM 30 C LIG 1 3.998 -0.665 -2.451 0.00 0.00 +0.013 A ATOM 31 C LIG 1 5.066 0.251 -2.491 0.00 0.00 +0.024 A ATOM 32 C LIG 1 5.304 1.203 -1.477 0.00 0.00 +0.033 A ATOM 33 C LIG 1 4.441 1.203 -0.366 0.00 0.00 +0.070 A ATOM 34 C LIG 1 1.988 -1.355 -0.933 0.00 0.00 +0.063 A BRANCH 32 35 ATOM 35 N LIG 1 6.400 2.083 -1.586 0.00 0.00 -0.336 N ATOM 36 C LIG 1 6.493 2.790 -2.868 0.00 0.00 +0.129 C ATOM 37 C LIG 1 6.750 2.897 -0.422 0.00 0.00 +0.129 C ENDBRANCH 32 35 ENDBRANCH 24 26 ENDBRANCH 1 22 TORSDOF 9