REMARK Name = BDB048923 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.086 -0.408 3.125 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -0.529 0.513 2.260 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -1.659 0.161 1.504 0.00 0.00 -0.017 A ATOM 4 C LIG 1 -2.201 -1.122 1.663 0.00 0.00 +0.008 A ATOM 5 C LIG 1 -1.621 -2.034 2.545 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -0.483 -1.681 3.268 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.251 1.117 0.548 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -3.397 1.892 0.907 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -3.925 2.791 -0.051 0.00 0.00 +0.083 A ATOM 10 C LIG 1 -5.045 3.557 0.274 0.00 0.00 +0.081 A ATOM 11 C LIG 1 -5.650 3.450 1.540 0.00 0.00 +0.014 A ATOM 12 C LIG 1 -5.140 2.580 2.488 0.00 0.00 +0.001 A ATOM 13 N LIG 1 -3.375 2.929 -1.266 0.00 0.00 -0.254 NA ATOM 14 C LIG 1 -2.292 2.192 -1.582 0.00 0.00 +0.116 A ATOM 15 C LIG 1 -4.025 1.810 2.174 0.00 0.00 +0.010 A ATOM 16 C LIG 1 -1.685 1.279 -0.734 0.00 0.00 -0.017 A BRANCH 10 17 ATOM 17 C LIG 1 -5.605 4.509 -0.749 0.00 0.00 +0.419 C ATOM 18 F LIG 1 -6.031 3.902 -1.892 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -6.703 5.184 -0.285 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -4.733 5.487 -1.125 0.00 0.00 -0.166 F ENDBRANCH 10 17 BRANCH 16 21 ATOM 21 C LIG 1 -0.474 0.519 -1.231 0.00 0.00 +0.072 C BRANCH 21 22 ATOM 22 C LIG 1 -0.747 -0.899 -1.678 0.00 0.00 -0.043 A ATOM 23 C LIG 1 -1.604 -1.170 -2.754 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -1.831 -2.485 -3.167 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -1.201 -3.542 -2.513 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -0.343 -3.286 -1.446 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -0.116 -1.972 -1.034 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 16 21 ENDBRANCH 3 7 BRANCH 1 28 ATOM 28 C LIG 1 1.352 -0.048 3.875 0.00 0.00 +0.137 C BRANCH 28 29 ATOM 29 N LIG 1 2.420 0.421 2.984 0.00 0.00 -0.339 N ATOM 30 H LIG 1 2.179 1.332 2.618 0.00 0.00 +0.146 HD BRANCH 29 34 ATOM 31 C LIG 1 3.841 -0.391 -1.694 0.00 0.00 -0.029 A ATOM 32 C LIG 1 3.595 -0.867 -0.371 0.00 0.00 -0.012 A ATOM 33 C LIG 1 3.207 0.048 0.652 0.00 0.00 +0.003 A ATOM 34 C LIG 1 2.877 -0.446 1.960 0.00 0.00 +0.035 A ATOM 35 C LIG 1 3.075 -1.806 2.242 0.00 0.00 +0.023 A ATOM 36 C LIG 1 3.486 -2.692 1.257 0.00 0.00 +0.002 A ATOM 37 C LIG 1 3.151 1.421 0.307 0.00 0.00 +0.010 A ATOM 38 C LIG 1 3.419 1.882 -0.980 0.00 0.00 +0.001 A ATOM 39 C LIG 1 3.723 -2.231 -0.033 0.00 0.00 +0.009 A ATOM 40 C LIG 1 3.753 0.981 -1.977 0.00 0.00 +0.005 A BRANCH 31 41 ATOM 41 C LIG 1 4.217 -1.315 -2.838 0.00 0.00 +0.156 C BRANCH 41 43 ATOM 42 O LIG 1 6.624 -1.088 -2.409 0.00 0.00 -0.251 OA ATOM 43 C LIG 1 5.670 -1.719 -2.832 0.00 0.00 +0.309 C BRANCH 43 44 ATOM 44 O LIG 1 5.868 -2.914 -3.429 0.00 0.00 -0.480 OA ATOM 45 H LIG 1 6.840 -3.038 -3.378 0.00 0.00 +0.295 HD ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 31 41 ENDBRANCH 29 34 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 10