REMARK Name = BDB048652 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.373 1.955 -0.149 0.00 0.00 +0.125 A ATOM 2 C LIG 1 -0.211 0.845 0.700 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -1.042 -0.279 0.538 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -2.048 -0.301 -0.433 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -2.213 0.817 -1.254 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -1.379 1.933 -1.117 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.509 2.984 0.046 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 0.318 4.218 -0.645 0.00 0.00 +0.229 C BRANCH 8 10 ATOM 9 C LIG 1 -0.412 5.406 1.472 0.00 0.00 +0.007 C ATOM 10 C LIG 1 -0.744 5.095 0.019 0.00 0.00 +0.038 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 C LIG 1 0.861 0.807 1.762 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 N LIG 1 2.089 0.275 1.217 0.00 0.00 -0.307 N ATOM 13 H LIG 1 2.592 0.871 0.575 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 2.464 -1.035 1.409 0.00 0.00 +0.247 C ATOM 15 O LIG 1 1.877 -1.821 2.140 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C LIG 1 3.644 -1.472 0.635 0.00 0.00 +0.072 A ATOM 17 C LIG 1 4.635 -2.231 1.255 0.00 0.00 +0.136 A ATOM 18 F LIG 1 4.565 -2.533 2.559 0.00 0.00 -0.205 F ATOM 19 C LIG 1 5.746 -2.670 0.536 0.00 0.00 +0.051 A ATOM 20 C LIG 1 5.881 -2.354 -0.825 0.00 0.00 +0.058 A ATOM 21 C LIG 1 4.871 -1.603 -1.451 0.00 0.00 +0.013 A ATOM 22 C LIG 1 3.758 -1.163 -0.727 0.00 0.00 +0.016 A BRANCH 20 23 ATOM 23 C LIG 1 7.071 -2.851 -1.611 0.00 0.00 +0.418 C ATOM 24 F LIG 1 8.195 -2.974 -0.854 0.00 0.00 -0.166 F ATOM 25 F LIG 1 6.850 -4.075 -2.162 0.00 0.00 -0.166 F ATOM 26 F LIG 1 7.405 -2.028 -2.643 0.00 0.00 -0.166 F ENDBRANCH 20 23 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 4 27 ATOM 27 C LIG 1 -2.952 -1.504 -0.576 0.00 0.00 +0.049 C BRANCH 27 28 ATOM 28 C LIG 1 -4.325 -1.304 0.086 0.00 0.00 +0.102 C BRANCH 28 29 ATOM 29 C LIG 1 -4.192 -1.160 1.587 0.00 0.00 +0.308 C ATOM 30 O LIG 1 -4.657 -0.254 2.260 0.00 0.00 -0.251 OA BRANCH 29 31 ATOM 31 O LIG 1 -3.536 -2.178 2.174 0.00 0.00 -0.480 OA ATOM 32 H LIG 1 -3.530 -1.942 3.126 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 33 ATOM 33 C LIG 1 -5.302 -2.454 -0.209 0.00 0.00 +0.011 C ATOM 34 C LIG 1 -5.789 -2.474 -1.651 0.00 0.00 +0.004 C ENDBRANCH 28 33 ENDBRANCH 27 28 ENDBRANCH 4 27 TORSDOF 12