REMARK Name = BDB030883 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.183 -0.904 2.022 0.00 0.00 +0.090 A ATOM 2 C LIG 1 -0.659 -2.001 2.702 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -1.817 -2.533 2.182 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.444 -2.053 1.090 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 -1.887 -1.003 0.479 0.00 0.00 +0.216 A ATOM 6 N LIG 1 -0.778 -0.405 0.914 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.718 0.945 0.697 0.00 0.00 +0.052 A ATOM 8 C LIG 1 4.307 1.278 2.006 0.00 0.00 +0.063 A ATOM 9 BR LIG 1 5.412 2.293 3.174 0.00 0.00 -0.046 Br ATOM 10 C LIG 1 3.048 0.845 2.452 0.00 0.00 +0.063 A ATOM 11 C LIG 1 2.188 0.097 1.648 0.00 0.00 +0.010 A ATOM 12 C LIG 1 1.014 -0.179 2.416 0.00 0.00 +0.026 A ATOM 13 C LIG 1 1.173 0.438 3.640 0.00 0.00 +0.093 A ATOM 14 C LIG 1 2.606 -0.225 0.342 0.00 0.00 +0.012 A ATOM 15 N LIG 1 2.407 1.034 3.657 0.00 0.00 -0.359 N ATOM 16 H LIG 1 2.796 1.557 4.430 0.00 0.00 +0.165 HD ATOM 17 C LIG 1 3.863 0.201 -0.117 0.00 0.00 +0.025 A BRANCH 7 19 ATOM 18 C LIG 1 6.604 1.191 -0.936 0.00 0.00 +0.405 C ATOM 19 N LIG 1 5.986 1.385 0.264 0.00 0.00 -0.250 N ATOM 20 H LIG 1 6.535 1.922 0.923 0.00 0.00 +0.158 HD ATOM 21 O LIG 1 6.186 0.583 -1.909 0.00 0.00 -0.226 OA BRANCH 18 22 ATOM 22 O LIG 1 7.818 1.804 -0.882 0.00 0.00 -0.450 OA BRANCH 22 24 ATOM 23 C LIG 1 9.435 0.431 -2.051 0.00 0.00 +0.048 C ATOM 24 C LIG 1 8.622 1.711 -2.068 0.00 0.00 +0.230 C ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 7 19 ENDBRANCH 1 12 BRANCH 2 25 ATOM 25 C LIG 1 -0.017 -2.596 3.898 0.00 0.00 +0.421 C ATOM 26 F LIG 1 1.325 -2.785 3.773 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -0.520 -3.828 4.208 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -0.197 -1.850 5.024 0.00 0.00 -0.166 F ENDBRANCH 2 25 BRANCH 5 29 ATOM 29 N LIG 1 -2.446 -0.466 -0.667 0.00 0.00 -0.309 N ATOM 30 H LIG 1 -2.032 0.454 -0.771 0.00 0.00 +0.149 HD BRANCH 29 31 ATOM 31 C LIG 1 -3.903 -0.522 -0.766 0.00 0.00 +0.087 C ATOM 32 C LIG 1 -4.384 0.609 -1.689 0.00 0.00 +0.031 C ATOM 33 C LIG 1 -5.931 0.605 -1.850 0.00 0.00 -0.021 C ATOM 34 C LIG 1 -6.558 1.649 -0.908 0.00 0.00 +0.012 C ATOM 35 C LIG 1 -6.278 0.992 -3.301 0.00 0.00 +0.012 C ATOM 36 C LIG 1 -6.529 -0.785 -1.508 0.00 0.00 +0.087 C ATOM 37 N LIG 1 -5.686 -1.854 -2.031 0.00 0.00 -0.314 NA ATOM 38 H LIG 1 -6.141 -2.759 -1.917 0.00 0.00 +0.122 HD ATOM 39 C LIG 1 -4.378 -1.884 -1.349 0.00 0.00 +0.103 C ENDBRANCH 29 31 ENDBRANCH 5 29 TORSDOF 7