REMARK Name = BDB042382 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.799 0.347 -0.321 0.00 0.00 +0.051 A ATOM 2 C LIG 1 1.844 -0.455 0.352 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.490 -0.363 0.008 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.045 0.533 -0.977 0.00 0.00 -0.016 A ATOM 5 C LIG 1 1.001 1.332 -1.624 0.00 0.00 +0.010 A ATOM 6 C LIG 1 2.359 1.241 -1.302 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 7.328 2.992 -0.008 0.00 0.00 +0.105 C ATOM 8 N LIG 1 6.831 1.619 0.035 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 6.060 1.303 -1.187 0.00 0.00 +0.103 C ATOM 10 C LIG 1 5.132 0.077 -1.034 0.00 0.00 +0.120 C ATOM 11 N LIG 1 4.157 0.240 0.073 0.00 0.00 -0.326 N ATOM 12 C LIG 1 4.512 1.303 1.048 0.00 0.00 +0.120 C ATOM 13 C LIG 1 6.042 1.354 1.260 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 -1.383 0.630 -1.322 0.00 0.00 -0.018 A ATOM 15 C LIG 1 -1.818 0.504 -2.654 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -3.173 0.599 -2.982 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -4.118 0.802 -1.974 0.00 0.00 +0.037 A ATOM 18 C LIG 1 -3.708 0.953 -0.647 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -2.350 0.859 -0.327 0.00 0.00 +0.009 A BRANCH 17 20 ATOM 20 C LIG 1 -5.546 0.913 -2.349 0.00 0.00 +0.247 C ATOM 21 N LIG 1 -6.478 0.122 -1.689 0.00 0.00 -0.293 N ATOM 22 C LIG 1 -7.894 0.299 -2.010 0.00 0.00 +0.136 C ATOM 23 C LIG 1 -8.782 -0.278 -0.905 0.00 0.00 +0.179 C ATOM 24 O LIG 1 -8.557 -1.674 -0.649 0.00 0.00 -0.377 OA ATOM 25 C LIG 1 -7.250 -2.133 -1.018 0.00 0.00 +0.179 C ATOM 26 C LIG 1 -6.162 -1.060 -0.877 0.00 0.00 +0.136 C ATOM 27 O LIG 1 -5.849 1.707 -3.236 0.00 0.00 -0.270 OA ENDBRANCH 17 20 ENDBRANCH 4 14 BRANCH 2 28 ATOM 28 N LIG 1 2.329 -1.403 1.291 0.00 0.00 -0.296 N ATOM 29 H LIG 1 3.329 -1.218 1.415 0.00 0.00 +0.154 HD BRANCH 28 30 ATOM 30 C LIG 1 1.757 -1.779 2.534 0.00 0.00 +0.148 A ATOM 31 C LIG 1 2.439 -2.752 3.274 0.00 0.00 +0.102 A ATOM 32 C LIG 1 1.875 -3.003 4.518 0.00 0.00 +0.155 A ATOM 33 CL LIG 1 2.611 -4.103 5.623 0.00 0.00 -0.060 Cl ATOM 34 N LIG 1 0.725 -2.481 4.980 0.00 0.00 -0.222 NA ATOM 35 C LIG 1 0.135 -1.621 4.149 0.00 0.00 +0.225 A ATOM 36 N LIG 1 0.590 -1.241 2.949 0.00 0.00 -0.219 NA BRANCH 31 37 ATOM 37 N LIG 1 3.704 -3.244 2.863 0.00 0.00 -0.353 N ATOM 38 H LIG 1 3.945 -4.122 3.320 0.00 0.00 +0.143 HD ATOM 39 H LIG 1 3.763 -3.311 1.847 0.00 0.00 +0.143 HD ENDBRANCH 31 37 ENDBRANCH 28 30 ENDBRANCH 2 28 TORSDOF 6