REMARK Name = BDB014308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.766 -2.132 -0.552 0.00 0.00 +0.055 A ATOM 2 N LIG 1 0.758 -1.264 -0.961 0.00 0.00 -0.331 N ATOM 3 C LIG 1 -0.487 -1.802 -0.654 0.00 0.00 +0.109 A ATOM 4 C LIG 1 -0.247 -3.053 -0.098 0.00 0.00 +0.095 A ATOM 5 N LIG 1 -1.217 -3.902 0.287 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 -2.451 -3.431 0.056 0.00 0.00 +0.241 A ATOM 7 N LIG 1 -2.778 -2.230 -0.464 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.807 -1.363 -0.810 0.00 0.00 +0.147 A ATOM 9 C LIG 1 1.146 -3.242 -0.010 0.00 0.00 +0.056 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 6.159 -1.115 1.596 0.00 0.00 +0.044 C ATOM 11 C LIG 1 5.355 -1.424 0.367 0.00 0.00 -0.050 A ATOM 12 C LIG 1 3.970 -1.637 0.463 0.00 0.00 +0.016 A ATOM 13 C LIG 1 3.203 -1.890 -0.682 0.00 0.00 +0.034 A ATOM 14 C LIG 1 3.845 -1.936 -1.924 0.00 0.00 +0.132 A ATOM 15 F LIG 1 3.140 -2.176 -3.041 0.00 0.00 -0.205 F ATOM 16 C LIG 1 5.214 -1.713 -2.036 0.00 0.00 +0.039 A ATOM 17 C LIG 1 5.967 -1.450 -0.893 0.00 0.00 +0.006 A ENDBRANCH 1 13 BRANCH 6 18 ATOM 18 C LIG 1 -3.613 -4.313 0.433 0.00 0.00 +0.375 C ATOM 19 O LIG 1 -4.800 -4.048 0.326 0.00 0.00 -0.242 OA BRANCH 18 20 ATOM 20 O LIG 1 -3.239 -5.511 0.941 0.00 0.00 -0.475 OA ATOM 21 H LIG 1 -4.088 -5.960 1.130 0.00 0.00 +0.296 HD ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 8 22 ATOM 22 N LIG 1 -2.142 -0.099 -1.279 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -1.509 0.617 -0.945 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.548 0.308 -1.254 0.00 0.00 +0.072 C ATOM 25 C LIG 1 -3.762 1.275 -2.425 0.00 0.00 +0.028 C BRANCH 24 26 ATOM 26 C LIG 1 -3.980 1.002 0.044 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -3.654 0.382 1.436 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -3.594 1.826 1.978 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -3.229 2.270 0.546 0.00 0.00 +0.005 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 8 22 BRANCH 2 30 ATOM 30 C LIG 1 0.978 -0.007 -1.679 0.00 0.00 +0.157 C BRANCH 30 31 ATOM 31 C LIG 1 0.890 1.234 -0.815 0.00 0.00 -0.028 A ATOM 32 C LIG 1 1.135 1.234 0.565 0.00 0.00 +0.006 A ATOM 33 C LIG 1 1.050 2.416 1.307 0.00 0.00 +0.013 A ATOM 34 C LIG 1 0.740 3.632 0.683 0.00 0.00 +0.055 A ATOM 35 C LIG 1 0.508 3.640 -0.698 0.00 0.00 +0.013 A ATOM 36 C LIG 1 0.590 2.457 -1.438 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 0.619 4.902 1.490 0.00 0.00 +0.417 C ATOM 38 F LIG 1 1.413 4.911 2.597 0.00 0.00 -0.166 F ATOM 39 F LIG 1 0.954 6.017 0.783 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -0.650 5.108 1.937 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 9