REMARK Name = BDB048929 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.253 3.657 -1.705 0.00 0.00 +0.129 A ATOM 2 C LIG 1 0.709 3.582 -0.694 0.00 0.00 +0.054 A ATOM 3 C LIG 1 2.018 4.029 -0.926 0.00 0.00 +0.008 A ATOM 4 C LIG 1 2.318 4.587 -2.171 0.00 0.00 +0.128 A ATOM 5 F LIG 1 3.563 5.010 -2.433 0.00 0.00 -0.205 F ATOM 6 C LIG 1 1.349 4.710 -3.164 0.00 0.00 +0.042 A ATOM 7 C LIG 1 0.055 4.248 -2.929 0.00 0.00 +0.049 A ENDROOT BRANCH 1 8 ATOM 8 O LIG 1 -1.537 3.197 -1.522 0.00 0.00 -0.456 OA BRANCH 8 14 ATOM 9 C LIG 1 -3.725 0.207 1.654 0.00 0.00 +0.047 C ATOM 10 C LIG 1 -2.770 0.416 0.516 0.00 0.00 -0.005 A ATOM 11 C LIG 1 -2.072 -0.660 -0.053 0.00 0.00 +0.125 A ATOM 12 C LIG 1 -1.153 -0.451 -1.083 0.00 0.00 +0.049 A ATOM 13 C LIG 1 -0.965 0.832 -1.598 0.00 0.00 +0.050 A ATOM 14 C LIG 1 -1.665 1.909 -1.050 0.00 0.00 +0.129 A ATOM 15 C LIG 1 -2.574 1.701 -0.010 0.00 0.00 +0.053 A BRANCH 11 16 ATOM 16 O LIG 1 -2.237 -1.909 0.475 0.00 0.00 -0.475 OA BRANCH 16 17 ATOM 17 C LIG 1 -3.003 -2.870 -0.289 0.00 0.00 +0.200 C ATOM 18 C LIG 1 -2.019 -3.894 -0.861 0.00 0.00 +0.067 C ATOM 19 C LIG 1 -3.916 -2.302 -1.387 0.00 0.00 +0.067 C BRANCH 17 20 ATOM 20 C LIG 1 -3.904 -3.574 0.740 0.00 0.00 +0.348 C ATOM 21 O LIG 1 -4.088 -3.265 1.908 0.00 0.00 -0.247 OA BRANCH 20 22 ATOM 22 O LIG 1 -4.566 -4.644 0.241 0.00 0.00 -0.478 OA ATOM 23 H LIG 1 -5.090 -4.959 1.010 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 8 14 ENDBRANCH 1 8 BRANCH 3 24 ATOM 24 C LIG 1 3.073 3.888 0.137 0.00 0.00 +0.142 C BRANCH 24 25 ATOM 25 N LIG 1 3.350 2.493 0.408 0.00 0.00 -0.307 N ATOM 26 H LIG 1 3.850 1.976 -0.304 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 2.769 1.817 1.454 0.00 0.00 +0.247 C ATOM 28 O LIG 1 2.077 2.372 2.299 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 2.988 0.344 1.529 0.00 0.00 +0.072 A ATOM 30 C LIG 1 3.745 -0.364 0.592 0.00 0.00 +0.136 A ATOM 31 F LIG 1 4.322 0.254 -0.452 0.00 0.00 -0.205 F ATOM 32 C LIG 1 3.915 -1.745 0.697 0.00 0.00 +0.051 A ATOM 33 C LIG 1 3.317 -2.459 1.751 0.00 0.00 +0.058 A ATOM 34 C LIG 1 2.567 -1.754 2.700 0.00 0.00 +0.013 A ATOM 35 C LIG 1 2.402 -0.368 2.589 0.00 0.00 +0.016 A BRANCH 33 36 ATOM 36 C LIG 1 3.505 -3.955 1.854 0.00 0.00 +0.418 C ATOM 37 F LIG 1 4.767 -4.290 2.244 0.00 0.00 -0.166 F ATOM 38 F LIG 1 3.298 -4.588 0.665 0.00 0.00 -0.166 F ATOM 39 F LIG 1 2.666 -4.551 2.744 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 27 29 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 10