REMARK Name = BDB005714 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.732 -0.866 0.692 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.812 0.164 0.781 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.268 1.208 -0.010 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -2.411 0.678 -0.615 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -3.133 1.410 -1.555 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -2.641 2.669 -1.823 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -1.554 3.222 -1.229 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -0.857 2.517 -0.296 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.696 -0.572 -0.146 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.317 3.528 -2.809 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -2.841 4.759 -3.039 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -2.046 5.191 -2.598 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -3.634 5.314 -3.965 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -3.519 6.436 -4.431 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -4.605 4.403 -4.306 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.358 3.232 -3.515 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 0.226 3.248 0.339 0.00 0.00 +0.022 A ATOM 18 C LIG 1 0.149 3.680 1.670 0.00 0.00 +0.033 A ATOM 19 C LIG 1 1.198 4.407 2.225 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 1.131 4.921 3.861 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 2.293 4.702 1.430 0.00 0.00 +0.130 A ATOM 22 N LIG 1 2.400 4.327 0.134 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 1.359 3.626 -0.381 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 -1.039 -3.217 0.803 0.00 0.00 +0.102 C ATOM 25 N LIG 1 -1.630 -1.995 1.446 0.00 0.00 -0.296 N ATOM 26 C LIG 1 -2.879 -2.389 2.135 0.00 0.00 +0.108 C ATOM 27 C LIG 1 -3.187 -3.801 1.663 0.00 0.00 +0.021 C ATOM 28 C LIG 1 -1.804 -4.378 1.454 0.00 0.00 +0.026 C BRANCH 24 29 ATOM 29 C LIG 1 -1.148 -3.280 -0.740 0.00 0.00 +0.181 C BRANCH 29 31 ATOM 30 C LIG 1 -0.341 -2.312 -2.736 0.00 0.00 +0.194 C ATOM 31 O LIG 1 -0.135 -2.458 -1.338 0.00 0.00 -0.381 OA ENDBRANCH 29 31 ENDBRANCH 24 29 ENDBRANCH 1 25 BRANCH 2 32 ATOM 32 C LIG 1 0.371 0.123 1.623 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LIG 1 1.591 -0.586 1.009 0.00 0.00 +0.009 C ATOM 34 C LIG 1 2.675 -0.794 2.085 0.00 0.00 +0.005 C ATOM 35 C LIG 1 4.103 -0.821 1.534 0.00 0.00 +0.003 C ATOM 36 C LIG 1 4.210 -1.420 0.129 0.00 0.00 -0.014 C ATOM 37 C LIG 1 3.948 -2.929 0.140 0.00 0.00 +0.007 C ATOM 38 C LIG 1 3.288 -0.693 -0.868 0.00 0.00 +0.003 C ATOM 39 C LIG 1 2.175 0.131 -0.210 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 7