REMARK Name = BDB044629 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.491 1.959 0.800 0.00 0.00 +0.118 C ATOM 2 C LIG 1 -2.851 2.182 2.078 0.00 0.00 +0.042 C ATOM 3 C LIG 1 -1.741 2.934 2.172 0.00 0.00 -0.010 C ATOM 4 C LIG 1 -1.101 3.554 0.941 0.00 0.00 +0.104 C ATOM 5 C LIG 1 -2.146 3.798 -0.162 0.00 0.00 +0.147 C ATOM 6 N LIG 1 -1.554 4.071 -1.463 0.00 0.00 -0.264 NA ATOM 7 C LIG 1 -0.416 3.546 -1.729 0.00 0.00 +0.217 C ATOM 8 N LIG 1 0.310 2.746 -0.905 0.00 0.00 -0.225 NA ATOM 9 C LIG 1 0.036 2.682 0.360 0.00 0.00 +0.110 C ATOM 10 C LIG 1 -3.168 2.696 -0.274 0.00 0.00 +0.046 C ENDROOT BRANCH 9 11 ATOM 11 N LIG 1 0.752 1.898 1.254 0.00 0.00 -0.302 N ATOM 12 H LIG 1 0.367 1.811 2.185 0.00 0.00 +0.153 HD BRANCH 11 13 ATOM 13 C LIG 1 1.861 1.056 1.043 0.00 0.00 +0.032 A ATOM 14 C LIG 1 2.269 0.219 2.095 0.00 0.00 +0.025 A ATOM 15 C LIG 1 3.367 -0.641 1.963 0.00 0.00 +0.025 A ATOM 16 C LIG 1 4.092 -0.692 0.771 0.00 0.00 +0.035 A ATOM 17 C LIG 1 3.704 0.139 -0.276 0.00 0.00 +0.025 A ATOM 18 C LIG 1 2.602 1.000 -0.138 0.00 0.00 +0.025 A BRANCH 16 19 ATOM 19 N LIG 1 5.189 -1.573 0.715 0.00 0.00 -0.269 N ATOM 20 H LIG 1 5.352 -2.143 1.530 0.00 0.00 +0.156 HD ATOM 21 C LIG 1 5.972 -1.875 -0.379 0.00 0.00 +0.304 C ATOM 22 N LIG 1 7.003 -2.721 -0.015 0.00 0.00 -0.295 N ATOM 23 H LIG 1 7.338 -2.616 0.929 0.00 0.00 +0.151 HD ATOM 24 O LIG 1 5.805 -1.492 -1.528 0.00 0.00 -0.252 OA BRANCH 22 25 ATOM 25 C LIG 1 8.006 -3.115 -0.982 0.00 0.00 +0.141 C BRANCH 25 26 ATOM 26 C LIG 1 9.240 -2.257 -0.859 0.00 0.00 -0.030 A ATOM 27 C LIG 1 10.353 -2.700 -0.130 0.00 0.00 +0.005 A ATOM 28 C LIG 1 11.483 -1.890 -0.002 0.00 0.00 +0.000 A ATOM 29 C LIG 1 11.509 -0.629 -0.596 0.00 0.00 +0.000 A ATOM 30 C LIG 1 10.406 -0.175 -1.316 0.00 0.00 +0.000 A ATOM 31 C LIG 1 9.276 -0.984 -1.446 0.00 0.00 +0.005 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 16 19 ENDBRANCH 11 13 ENDBRANCH 9 11 BRANCH 1 32 ATOM 32 O LIG 1 -4.402 0.934 0.762 0.00 0.00 -0.492 OA BRANCH 32 33 ATOM 33 C LIG 1 -5.747 1.383 0.953 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 -6.510 1.451 -0.365 0.00 0.00 +0.056 C BRANCH 34 35 ATOM 35 C LIG 1 -6.419 0.214 -1.275 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 N LIG 1 -7.016 -1.062 -0.842 0.00 0.00 -0.300 NA BRANCH 36 38 ATOM 37 C LIG 1 -4.848 -2.302 -0.592 0.00 0.00 +0.020 C ATOM 38 C LIG 1 -6.171 -1.877 0.040 0.00 0.00 +0.081 C ENDBRANCH 36 38 BRANCH 36 39 ATOM 39 C LIG 1 -8.385 -0.891 -0.328 0.00 0.00 +0.112 C BRANCH 39 40 ATOM 40 C LIG 1 -9.239 -2.166 -0.382 0.00 0.00 +0.171 C BRANCH 40 41 ATOM 41 O LIG 1 -10.569 -1.865 0.037 0.00 0.00 -0.394 OA ATOM 42 H LIG 1 -11.088 -2.680 -0.078 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 14