REMARK Name = BDB006572 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.540 0.382 -0.758 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.183 0.619 -0.894 0.00 0.00 -0.310 N ATOM 3 C LIG 1 0.040 1.961 -0.631 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -1.196 2.411 -0.175 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -1.356 3.718 0.286 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -0.224 4.510 0.255 0.00 0.00 +0.112 A ATOM 7 N LIG 1 0.976 4.089 -0.213 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 1.138 2.825 -0.684 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.147 1.433 -0.261 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -0.249 5.913 0.736 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -1.398 6.526 1.069 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -2.348 6.204 1.034 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -1.078 7.774 1.444 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -1.871 8.630 1.801 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 0.280 7.923 1.356 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 0.788 6.674 0.881 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 2.452 2.511 -1.219 0.00 0.00 +0.022 A ATOM 18 C LIG 1 3.594 2.522 -0.407 0.00 0.00 +0.033 A ATOM 19 C LIG 1 4.836 2.208 -0.950 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 6.240 2.184 0.035 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 4.908 1.901 -2.300 0.00 0.00 +0.130 A ATOM 22 N LIG 1 3.837 1.898 -3.128 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 2.645 2.225 -2.571 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 -3.366 -1.178 -0.385 0.00 0.00 +0.081 C ATOM 25 N LIG 1 -2.104 -0.812 -1.088 0.00 0.00 -0.295 N ATOM 26 C LIG 1 -2.280 -1.053 -2.532 0.00 0.00 +0.139 C ATOM 27 C LIG 1 -3.390 -2.099 -2.623 0.00 0.00 +0.134 C ATOM 28 C LIG 1 -4.308 -1.707 -1.478 0.00 0.00 +0.055 C BRANCH 24 30 ATOM 29 C LIG 1 -2.532 -3.524 0.322 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -3.059 -2.159 0.773 0.00 0.00 +0.003 C ATOM 31 C LIG 1 -4.287 -2.352 1.671 0.00 0.00 +0.009 C ENDBRANCH 24 30 BRANCH 27 32 ATOM 32 O LIG 1 -4.073 -2.081 -3.868 0.00 0.00 -0.390 OA ATOM 33 H LIG 1 -4.500 -1.213 -3.973 0.00 0.00 +0.210 HD ENDBRANCH 27 32 ENDBRANCH 1 25 BRANCH 2 34 ATOM 34 C LIG 1 0.826 -0.400 -1.139 0.00 0.00 +0.128 C BRANCH 34 35 ATOM 35 C LIG 1 1.696 -0.730 0.092 0.00 0.00 +0.009 C ATOM 36 C LIG 1 2.925 -1.570 -0.313 0.00 0.00 +0.005 C ATOM 37 C LIG 1 2.700 -3.064 -0.105 0.00 0.00 +0.003 C ATOM 38 C LIG 1 2.406 -3.408 1.367 0.00 0.00 -0.014 C ATOM 39 C LIG 1 3.670 -3.860 2.099 0.00 0.00 +0.007 C ATOM 40 C LIG 1 1.743 -2.244 2.123 0.00 0.00 +0.003 C ATOM 41 C LIG 1 0.865 -1.413 1.196 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 7