REMARK Name = BDB008347 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.762 -1.549 -2.212 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.927 -1.145 -1.413 0.00 0.00 +0.250 C ATOM 3 N LIG 1 -1.196 -0.254 -0.363 0.00 0.00 -0.285 N ATOM 4 C LIG 1 -2.578 0.276 -0.188 0.00 0.00 +0.149 C ATOM 5 C LIG 1 -3.301 -0.649 0.756 0.00 0.00 +0.155 A ATOM 6 N LIG 1 -4.591 -0.820 0.948 0.00 0.00 -0.132 NA ATOM 7 N LIG 1 -4.759 -1.736 1.960 0.00 0.00 -0.125 NA ATOM 8 C LIG 1 -3.566 -2.114 2.382 0.00 0.00 +0.238 A ATOM 9 N LIG 1 -2.624 -1.433 1.660 0.00 0.00 -0.305 N ATOM 10 C LIG 1 -1.178 -1.531 1.739 0.00 0.00 +0.144 C ATOM 11 C LIG 1 -0.496 -0.425 0.920 0.00 0.00 +0.130 C ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 0.468 -1.582 -1.603 0.00 0.00 +0.072 A ATOM 13 C LIG 1 0.772 -2.938 -1.615 0.00 0.00 +0.135 A ATOM 14 F LIG 1 -0.173 -3.859 -1.378 0.00 0.00 -0.205 F ATOM 15 C LIG 1 2.080 -3.361 -1.828 0.00 0.00 +0.039 A ATOM 16 C LIG 1 3.094 -2.419 -2.028 0.00 0.00 +0.007 A ATOM 17 C LIG 1 2.805 -1.046 -2.007 0.00 0.00 -0.041 A ATOM 18 C LIG 1 1.477 -0.633 -1.811 0.00 0.00 +0.020 A BRANCH 17 19 ATOM 19 C LIG 1 3.897 -0.018 -2.210 0.00 0.00 +0.093 C BRANCH 19 20 ATOM 20 C LIG 1 4.041 0.915 -1.013 0.00 0.00 +0.074 A ATOM 21 C LIG 1 4.861 0.511 0.158 0.00 0.00 +0.011 A ATOM 22 C LIG 1 4.911 1.396 1.234 0.00 0.00 +0.050 A ATOM 23 C LIG 1 5.655 1.089 2.380 0.00 0.00 +0.014 A ATOM 24 C LIG 1 6.354 -0.115 2.450 0.00 0.00 +0.001 A ATOM 25 C LIG 1 6.309 -1.005 1.378 0.00 0.00 +0.001 A ATOM 26 C LIG 1 4.172 2.666 1.156 0.00 0.00 +0.272 A ATOM 27 O LIG 1 4.177 3.468 2.083 0.00 0.00 -0.266 OA ATOM 28 N LIG 1 3.477 2.890 -0.006 0.00 0.00 -0.242 N ATOM 29 H LIG 1 2.971 3.768 -0.082 0.00 0.00 +0.192 HD ATOM 30 C LIG 1 5.566 -0.696 0.234 0.00 0.00 +0.010 A ATOM 31 N LIG 1 3.396 2.045 -1.067 0.00 0.00 -0.175 NA ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 2 12 BRANCH 8 32 ATOM 32 C LIG 1 -3.229 -3.087 3.445 0.00 0.00 +0.452 C ATOM 33 F LIG 1 -2.372 -4.043 2.992 0.00 0.00 -0.163 F ATOM 34 F LIG 1 -2.591 -2.482 4.484 0.00 0.00 -0.163 F ATOM 35 F LIG 1 -4.302 -3.732 3.962 0.00 0.00 -0.163 F ENDBRANCH 8 32 BRANCH 4 36 ATOM 36 C LIG 1 -3.353 0.602 -1.482 0.00 0.00 +0.065 C BRANCH 36 37 ATOM 37 C LIG 1 -4.276 1.795 -1.331 0.00 0.00 -0.045 A ATOM 38 C LIG 1 -3.790 3.096 -1.533 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -4.633 4.198 -1.378 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.966 4.012 -1.017 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -6.458 2.725 -0.814 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.618 1.621 -0.970 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 6