REMARK Name = BDB045151 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.506 -0.229 -0.933 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.219 0.590 -0.057 0.00 0.00 +0.128 A ATOM 3 C LIG 1 0.446 1.518 0.749 0.00 0.00 +0.050 A ATOM 4 C LIG 1 1.833 1.662 0.669 0.00 0.00 +0.049 A ATOM 5 C LIG 1 2.564 0.864 -0.209 0.00 0.00 +0.122 A ATOM 6 C LIG 1 1.897 -0.067 -1.012 0.00 0.00 +0.057 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -0.313 -2.552 -1.357 0.00 0.00 +0.037 C ATOM 8 C LIG 1 -0.106 -1.280 -1.754 0.00 0.00 +0.022 C BRANCH 7 9 ATOM 9 C LIG 1 -0.880 -3.522 -2.327 0.00 0.00 +0.333 C ATOM 10 O LIG 1 -0.806 -4.734 -2.241 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 -1.552 -2.943 -3.339 0.00 0.00 -0.477 OA ATOM 12 H LIG 1 -1.863 -3.708 -3.864 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 7 9 BRANCH 7 13 ATOM 13 C LIG 1 0.057 -3.129 -0.011 0.00 0.00 +0.042 C BRANCH 13 14 ATOM 14 C LIG 1 -1.123 -3.679 0.807 0.00 0.00 +0.005 C BRANCH 14 16 ATOM 15 C LIG 1 -3.275 -3.196 2.021 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -2.151 -2.614 1.179 0.00 0.00 -0.003 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 7 13 ENDBRANCH 1 8 BRANCH 2 17 ATOM 17 O LIG 1 -1.571 0.506 0.133 0.00 0.00 -0.487 OA BRANCH 17 18 ATOM 18 C LIG 1 -2.319 0.839 -1.039 0.00 0.00 +0.264 C BRANCH 18 19 ATOM 19 C LIG 1 -3.580 1.540 -0.590 0.00 0.00 -0.010 A ATOM 20 C LIG 1 -4.628 0.808 -0.015 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -5.787 1.452 0.424 0.00 0.00 +0.013 A ATOM 22 C LIG 1 -5.922 2.842 0.296 0.00 0.00 +0.055 A ATOM 23 C LIG 1 -4.864 3.575 -0.263 0.00 0.00 +0.013 A ATOM 24 C LIG 1 -3.705 2.930 -0.702 0.00 0.00 +0.007 A BRANCH 22 25 ATOM 25 C LIG 1 -7.166 3.536 0.794 0.00 0.00 +0.417 C ATOM 26 F LIG 1 -8.306 2.832 0.542 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -7.360 4.764 0.232 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -7.143 3.741 2.141 0.00 0.00 -0.166 F ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 2 17 BRANCH 5 29 ATOM 29 O LIG 1 3.919 0.905 -0.383 0.00 0.00 -0.487 OA BRANCH 29 30 ATOM 30 C LIG 1 4.681 1.461 0.686 0.00 0.00 +0.264 C BRANCH 30 31 ATOM 31 C LIG 1 6.130 1.111 0.443 0.00 0.00 -0.010 A ATOM 32 C LIG 1 6.679 -0.059 0.995 0.00 0.00 +0.010 A ATOM 33 C LIG 1 8.005 -0.406 0.735 0.00 0.00 +0.039 A ATOM 34 C LIG 1 8.779 0.407 -0.083 0.00 0.00 +0.123 A ATOM 35 F LIG 1 10.044 0.059 -0.347 0.00 0.00 -0.205 F ATOM 36 C LIG 1 8.253 1.564 -0.645 0.00 0.00 +0.039 A ATOM 37 C LIG 1 6.928 1.916 -0.384 0.00 0.00 +0.010 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 13