REMARK Name = BDB005189 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.887 -0.934 0.161 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.405 0.517 0.378 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.119 1.557 -0.456 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -2.676 2.520 0.389 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -3.382 3.609 -0.080 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.529 3.723 -1.464 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -2.977 2.758 -2.325 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -3.120 2.875 -3.654 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -4.397 5.065 -2.106 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -2.416 2.199 1.710 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -2.716 2.725 2.519 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.267 1.663 -1.829 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -1.687 1.020 1.817 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.343 0.497 2.865 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 0.096 0.388 0.071 0.00 0.00 +0.066 C ATOM 16 C LIG 1 0.449 -1.004 0.632 0.00 0.00 +0.149 C ATOM 17 N LIG 1 -0.820 -1.775 0.742 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -1.012 -1.919 1.737 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 1.001 1.539 0.479 0.00 0.00 -0.040 A ATOM 20 C LIG 1 1.476 1.712 1.788 0.00 0.00 +0.024 A ATOM 21 C LIG 1 2.307 2.790 2.105 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 2.873 2.985 3.719 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 2.678 3.712 1.131 0.00 0.00 +0.020 A ATOM 24 C LIG 1 2.212 3.558 -0.172 0.00 0.00 +0.002 A ATOM 25 C LIG 1 1.380 2.483 -0.493 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 1.430 -1.688 -0.338 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.749 -1.607 0.071 0.00 0.00 -0.311 N ATOM 28 H LIG 1 2.957 -1.023 0.878 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.095 -2.179 -1.413 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.871 -1.940 -0.835 0.00 0.00 +0.078 C ATOM 31 C LIG 1 5.252 -1.882 -0.138 0.00 0.00 +0.057 C ATOM 32 C LIG 1 5.324 -0.381 -0.539 0.00 0.00 +0.067 C ATOM 33 C LIG 1 6.694 0.098 -0.987 0.00 0.00 +0.041 C ATOM 34 C LIG 1 4.333 -0.730 -1.686 0.00 0.00 +0.057 C BRANCH 32 35 ATOM 35 O LIG 1 4.802 0.523 0.466 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 4.673 1.372 0.006 0.00 0.00 +0.210 HD ENDBRANCH 32 35 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 37 ATOM 37 C LIG 1 -3.287 -1.251 0.731 0.00 0.00 +0.026 C BRANCH 37 39 ATOM 38 C LIG 1 -5.349 -2.651 0.963 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -3.971 -2.574 0.273 0.00 0.00 -0.036 C ATOM 40 C LIG 1 -4.194 -2.582 -1.250 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -3.167 -3.821 0.671 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 6