REMARK Name = BDB049435 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.569 -0.653 -1.196 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -0.630 -1.608 -1.584 0.00 0.00 +0.048 A ATOM 3 C LIG 1 0.497 -1.836 -0.789 0.00 0.00 +0.086 A ATOM 4 CL LIG 1 1.614 -3.051 -1.294 0.00 0.00 -0.080 Cl ATOM 5 C LIG 1 0.690 -1.101 0.387 0.00 0.00 +0.165 A ATOM 6 C LIG 1 -0.278 -0.171 0.784 0.00 0.00 +0.086 A ATOM 7 CL LIG 1 -0.118 0.728 2.249 0.00 0.00 -0.080 Cl ATOM 8 C LIG 1 -1.404 0.058 -0.009 0.00 0.00 +0.048 A ENDROOT BRANCH 1 9 ATOM 9 N LIG 1 -2.742 -0.458 -1.977 0.00 0.00 -0.216 N ATOM 10 H LIG 1 -2.633 -0.407 -2.991 0.00 0.00 +0.174 HD BRANCH 9 12 ATOM 11 O LIG 1 -3.673 -2.670 -1.076 0.00 0.00 -0.150 OA ATOM 12 S LIG 1 -4.106 -1.393 -1.596 0.00 0.00 +0.072 S ATOM 13 O LIG 1 -4.985 -1.301 -2.741 0.00 0.00 -0.150 OA BRANCH 12 14 ATOM 14 C LIG 1 -4.853 -0.463 -0.284 0.00 0.00 +0.111 A ATOM 15 C LIG 1 -4.774 -0.931 1.029 0.00 0.00 +0.068 A ATOM 16 C LIG 1 -5.373 -0.194 2.045 0.00 0.00 +0.139 A ATOM 17 F LIG 1 -5.282 -0.646 3.303 0.00 0.00 -0.204 F ATOM 18 C LIG 1 -6.051 0.992 1.761 0.00 0.00 +0.053 A ATOM 19 BR LIG 1 -6.861 1.992 3.147 0.00 0.00 -0.047 Br ATOM 20 C LIG 1 -6.140 1.450 0.444 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.542 0.718 -0.585 0.00 0.00 +0.030 A ENDBRANCH 12 14 ENDBRANCH 9 12 ENDBRANCH 1 9 BRANCH 5 22 ATOM 22 O LIG 1 1.772 -1.343 1.200 0.00 0.00 -0.452 OA BRANCH 22 23 ATOM 23 C LIG 1 2.971 -0.758 0.867 0.00 0.00 +0.147 A ATOM 24 C LIG 1 3.144 0.345 0.037 0.00 0.00 +0.057 A ATOM 25 C LIG 1 4.435 0.843 -0.202 0.00 0.00 +0.004 A ATOM 26 C LIG 1 5.526 0.201 0.424 0.00 0.00 +0.071 A ATOM 27 C LIG 1 6.802 0.693 0.187 0.00 0.00 +0.028 A ATOM 28 C LIG 1 7.023 1.795 -0.645 0.00 0.00 +0.002 A ATOM 29 C LIG 1 5.946 2.426 -1.257 0.00 0.00 +0.001 A ATOM 30 N LIG 1 5.367 -0.858 1.235 0.00 0.00 -0.251 NA ATOM 31 C LIG 1 4.654 1.953 -1.037 0.00 0.00 +0.010 A ATOM 32 C LIG 1 4.106 -1.310 1.441 0.00 0.00 +0.157 A ENDBRANCH 22 23 ENDBRANCH 5 22 TORSDOF 5