REMARK Name = BDB005690 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.427 -0.710 0.494 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.816 -0.111 -0.603 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.930 1.265 -0.448 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -1.365 1.402 0.868 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -1.454 2.655 1.467 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -1.107 3.718 0.658 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -0.750 3.619 -0.648 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -0.682 2.395 -1.239 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -1.693 0.193 1.407 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -1.112 5.086 1.202 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -0.820 6.113 0.393 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -0.568 6.063 -0.579 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -0.848 7.219 1.146 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -0.588 8.351 0.772 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -1.207 6.863 2.424 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -1.363 5.437 2.418 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.428 2.406 -2.671 0.00 0.00 +0.022 A ATOM 18 C LIG 1 0.739 2.962 -3.208 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.934 2.970 -4.587 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 2.372 3.621 -5.259 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -0.052 2.435 -5.398 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -1.205 1.906 -4.925 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -1.370 1.923 -3.581 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 -1.954 -2.737 1.850 0.00 0.00 +0.079 C ATOM 25 N LIG 1 -1.680 -2.051 0.545 0.00 0.00 -0.298 N ATOM 26 C LIG 1 -2.736 -2.491 -0.410 0.00 0.00 +0.108 C ATOM 27 C LIG 1 -3.678 -3.402 0.367 0.00 0.00 +0.021 C ATOM 28 C LIG 1 -3.467 -2.983 1.805 0.00 0.00 +0.024 C BRANCH 24 30 ATOM 29 C LIG 1 -1.879 -2.982 4.379 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -1.469 -2.110 3.177 0.00 0.00 +0.003 C ATOM 31 C LIG 1 0.053 -1.932 3.225 0.00 0.00 +0.009 C ENDBRANCH 24 30 ENDBRANCH 1 25 BRANCH 2 32 ATOM 32 C LIG 1 -0.122 -0.817 -1.668 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LIG 1 1.372 -1.148 -1.449 0.00 0.00 +0.009 C ATOM 34 C LIG 1 1.607 -2.140 -0.302 0.00 0.00 +0.005 C ATOM 35 C LIG 1 3.083 -2.503 -0.153 0.00 0.00 +0.003 C ATOM 36 C LIG 1 3.955 -1.252 0.031 0.00 0.00 -0.014 C ATOM 37 C LIG 1 5.431 -1.631 0.130 0.00 0.00 +0.007 C ATOM 38 C LIG 1 3.730 -0.262 -1.119 0.00 0.00 +0.003 C ATOM 39 C LIG 1 2.253 0.100 -1.278 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 6