REMARK Name = BDB011609 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.048 -0.879 -0.298 0.00 0.00 +0.270 C ATOM 2 N LIG 1 -1.058 -0.026 0.083 0.00 0.00 -0.274 N ATOM 3 H LIG 1 -0.769 0.796 0.616 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 -0.198 -1.989 -0.794 0.00 0.00 -0.268 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.413 -0.177 -0.024 0.00 0.00 +0.122 A ATOM 6 C LIG 1 -3.310 0.757 0.732 0.00 0.00 +0.293 A ATOM 7 O LIG 1 -2.866 1.714 1.349 0.00 0.00 -0.264 OA ATOM 8 N LIG 1 -4.623 0.342 0.485 0.00 0.00 -0.213 N ATOM 9 N LIG 1 -4.593 -0.741 -0.441 0.00 0.00 -0.282 N ATOM 10 C LIG 1 -5.443 -1.875 -0.040 0.00 0.00 +0.171 C ATOM 11 C LIG 1 -3.232 -0.991 -0.710 0.00 0.00 +0.059 A ATOM 12 C LIG 1 -2.875 -2.030 -1.724 0.00 0.00 +0.067 C BRANCH 8 13 ATOM 13 C LIG 1 -5.747 1.202 0.566 0.00 0.00 +0.102 A ATOM 14 C LIG 1 -5.914 2.079 1.646 0.00 0.00 +0.149 A ATOM 15 F LIG 1 -5.065 2.065 2.684 0.00 0.00 -0.203 F ATOM 16 C LIG 1 -7.012 2.936 1.724 0.00 0.00 +0.040 A ATOM 17 C LIG 1 -7.975 2.926 0.718 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -7.839 2.053 -0.358 0.00 0.00 +0.002 A ATOM 19 C LIG 1 -6.736 1.194 -0.431 0.00 0.00 +0.031 A ENDBRANCH 8 13 ENDBRANCH 2 5 BRANCH 1 25 ATOM 20 C LIG 1 2.835 -2.322 -0.631 0.00 0.00 +0.068 C ATOM 21 C LIG 1 2.516 -0.934 -0.215 0.00 0.00 +0.074 A ATOM 22 N LIG 1 3.428 0.039 0.169 0.00 0.00 -0.215 N ATOM 23 N LIG 1 2.762 1.060 0.767 0.00 0.00 -0.060 NA ATOM 24 N LIG 1 1.464 0.883 0.585 0.00 0.00 -0.124 NA ATOM 25 C LIG 1 1.280 -0.336 -0.013 0.00 0.00 +0.170 A BRANCH 22 26 ATOM 26 C LIG 1 4.842 0.066 0.118 0.00 0.00 +0.086 A ATOM 27 C LIG 1 5.584 -0.364 -0.986 0.00 0.00 +0.070 A ATOM 28 CL LIG 1 4.895 -0.760 -2.521 0.00 0.00 -0.081 Cl ATOM 29 C LIG 1 6.985 -0.339 -0.930 0.00 0.00 +0.068 A ATOM 30 C LIG 1 7.661 0.138 0.199 0.00 0.00 +0.132 A ATOM 31 C LIG 1 6.920 0.617 1.276 0.00 0.00 +0.048 A ATOM 32 C LIG 1 5.521 0.592 1.232 0.00 0.00 +0.033 A BRANCH 30 33 ATOM 33 O LIG 1 9.022 0.097 0.102 0.00 0.00 -0.406 OA BRANCH 33 34 ATOM 34 C LIG 1 9.781 0.550 1.211 0.00 0.00 +0.575 C ATOM 35 F LIG 1 9.543 1.854 1.462 0.00 0.00 -0.133 F ATOM 36 F LIG 1 9.509 -0.179 2.314 0.00 0.00 -0.133 F ATOM 37 F LIG 1 11.094 0.407 0.925 0.00 0.00 -0.133 F ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 22 26 ENDBRANCH 1 25 TORSDOF 6