REMARK Name = BDB009949 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.134 -0.134 -1.241 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.167 -1.135 -1.180 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.094 -2.085 -2.182 0.00 0.00 +0.184 A ATOM 4 N LIG 1 0.873 -3.008 -1.933 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 1.420 -2.666 -0.780 0.00 0.00 +0.147 A ATOM 6 N LIG 1 -0.898 -2.124 -3.255 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -1.808 -1.133 -3.231 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.816 -1.516 -0.284 0.00 0.00 -0.315 N ATOM 9 N LIG 1 -1.964 -0.171 -2.300 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.442 -3.475 -0.112 0.00 0.00 +0.053 A ATOM 11 C LIG 1 3.673 -2.952 0.293 0.00 0.00 +0.134 A ATOM 12 F LIG 1 3.964 -1.661 0.084 0.00 0.00 -0.205 F ATOM 13 C LIG 1 4.631 -3.750 0.916 0.00 0.00 +0.039 A ATOM 14 C LIG 1 4.372 -5.102 1.133 0.00 0.00 +0.003 A ATOM 15 C LIG 1 3.159 -5.649 0.718 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.202 -4.842 0.093 0.00 0.00 +0.014 A ENDBRANCH 5 10 BRANCH 1 17 ATOM 17 N LIG 1 -1.259 0.855 -0.268 0.00 0.00 -0.324 N ATOM 18 H LIG 1 -0.349 1.273 -0.097 0.00 0.00 +0.148 HD BRANCH 17 20 ATOM 19 C LIG 1 -1.881 3.130 0.309 0.00 0.00 +0.028 C ATOM 20 C LIG 1 -2.302 1.877 -0.467 0.00 0.00 +0.072 C BRANCH 20 21 ATOM 21 C LIG 1 -3.666 1.338 -0.015 0.00 0.00 +0.009 C ATOM 22 C LIG 1 -4.892 2.287 0.125 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -5.383 1.359 1.257 0.00 0.00 +0.001 C ATOM 24 C LIG 1 -3.908 0.961 1.476 0.00 0.00 +0.005 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 1 17 BRANCH 7 25 ATOM 25 C LIG 1 -2.752 -1.127 -4.404 0.00 0.00 +0.375 C ATOM 26 O LIG 1 -3.651 -0.326 -4.597 0.00 0.00 -0.242 OA BRANCH 25 27 ATOM 27 O LIG 1 -2.476 -2.155 -5.256 0.00 0.00 -0.475 OA ATOM 28 H LIG 1 -1.714 -2.681 -4.916 0.00 0.00 +0.296 HD ENDBRANCH 25 27 ENDBRANCH 7 25 BRANCH 8 29 ATOM 29 C LIG 1 1.020 -0.945 1.045 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 1.637 0.438 1.055 0.00 0.00 -0.028 A ATOM 31 C LIG 1 2.488 0.911 0.046 0.00 0.00 +0.006 A ATOM 32 C LIG 1 3.028 2.199 0.111 0.00 0.00 +0.013 A ATOM 33 C LIG 1 2.733 3.046 1.188 0.00 0.00 +0.055 A ATOM 34 C LIG 1 1.904 2.568 2.211 0.00 0.00 +0.013 A ATOM 35 C LIG 1 1.366 1.280 2.146 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 3.335 4.428 1.270 0.00 0.00 +0.417 C ATOM 37 F LIG 1 3.615 4.963 0.049 0.00 0.00 -0.166 F ATOM 38 F LIG 1 4.505 4.442 1.965 0.00 0.00 -0.166 F ATOM 39 F LIG 1 2.518 5.325 1.890 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 8 29 TORSDOF 9