REMARK Name = BDB000311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.039 -0.562 -0.475 0.00 0.00 -0.011 A ATOM 2 C LIG 1 0.823 0.148 -0.448 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -0.416 -0.510 -0.372 0.00 0.00 +0.079 A ATOM 4 N LIG 1 -1.652 0.191 -0.366 0.00 0.00 -0.263 N ATOM 5 C LIG 1 -2.848 -0.484 -0.144 0.00 0.00 +0.268 C ATOM 6 C LIG 1 -2.736 -2.009 0.133 0.00 0.00 +0.208 C ATOM 7 O LIG 1 -1.538 -2.678 -0.259 0.00 0.00 -0.470 OA ATOM 8 C LIG 1 -2.821 -2.172 1.665 0.00 0.00 +0.071 C ATOM 9 O LIG 1 -3.929 0.110 -0.090 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -0.414 -1.907 -0.318 0.00 0.00 +0.144 A ATOM 11 C LIG 1 0.783 -2.627 -0.360 0.00 0.00 +0.048 A ATOM 12 C LIG 1 2.003 -1.960 -0.435 0.00 0.00 +0.012 A ENDROOT BRANCH 6 13 ATOM 13 C LIG 1 -3.856 -2.739 -0.629 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.740 -2.905 -2.025 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -4.739 -3.547 -2.755 0.00 0.00 +0.127 A ATOM 16 F LIG 1 -4.594 -3.693 -4.078 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -5.877 -4.035 -2.135 0.00 0.00 +0.076 A ATOM 18 C LIG 1 -6.005 -3.870 -0.765 0.00 0.00 +0.127 A ATOM 19 F LIG 1 -7.101 -4.332 -0.148 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -5.018 -3.231 -0.012 0.00 0.00 +0.046 A ENDBRANCH 6 13 BRANCH 1 22 ATOM 21 C LIG 1 4.037 0.576 0.555 0.00 0.00 +0.056 A ATOM 22 C LIG 1 3.319 0.153 -0.561 0.00 0.00 +0.043 A ATOM 23 C LIG 1 3.910 0.469 -1.785 0.00 0.00 +0.129 A ATOM 24 N LIG 1 5.075 1.125 -1.901 0.00 0.00 -0.199 NA ATOM 25 C LIG 1 5.689 1.463 -0.770 0.00 0.00 +0.214 A ATOM 26 N LIG 1 5.221 1.226 0.455 0.00 0.00 -0.219 NA BRANCH 23 27 ATOM 27 N LIG 1 3.291 0.162 -3.002 0.00 0.00 -0.343 N ATOM 28 H LIG 1 3.927 0.433 -3.746 0.00 0.00 +0.144 HD ATOM 29 H LIG 1 3.021 -0.813 -3.058 0.00 0.00 +0.144 HD ENDBRANCH 23 27 BRANCH 25 30 ATOM 30 N LIG 1 6.881 2.151 -0.871 0.00 0.00 -0.327 N ATOM 31 H LIG 1 6.908 2.640 -1.755 0.00 0.00 +0.145 HD ATOM 32 H LIG 1 7.017 2.704 -0.036 0.00 0.00 +0.145 HD ENDBRANCH 25 30 BRANCH 21 34 ATOM 33 C LIG 1 4.173 -0.943 2.547 0.00 0.00 +0.010 C ATOM 34 C LIG 1 3.571 0.328 1.969 0.00 0.00 +0.053 C ENDBRANCH 21 34 ENDBRANCH 1 22 BRANCH 4 35 ATOM 35 C LIG 1 -1.716 1.644 -0.543 0.00 0.00 +0.130 C BRANCH 35 36 ATOM 36 C LIG 1 -1.742 2.388 0.800 0.00 0.00 +0.125 C BRANCH 36 37 ATOM 37 N LIG 1 -1.794 3.844 0.608 0.00 0.00 -0.193 NA ATOM 38 H LIG 1 -2.573 4.232 0.073 0.00 0.00 +0.148 HD BRANCH 37 39 ATOM 39 S LIG 1 -0.368 4.706 0.451 0.00 0.00 +0.027 S ATOM 40 O LIG 1 -0.720 5.924 -0.242 0.00 0.00 -0.158 OA ATOM 41 O LIG 1 0.646 3.806 -0.046 0.00 0.00 -0.158 OA ATOM 42 C LIG 1 -0.007 5.111 2.145 0.00 0.00 +0.214 C ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 9