REMARK Name = BDB023225 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.958 -0.320 2.089 0.00 0.00 -0.265 OA ATOM 2 C LIG 1 1.532 -1.040 1.198 0.00 0.00 +0.298 C ATOM 3 N LIG 1 2.347 -1.948 0.516 0.00 0.00 -0.179 N ATOM 4 H LIG 1 2.029 -2.442 -0.310 0.00 0.00 +0.177 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.164 -1.020 0.716 0.00 0.00 +0.192 A ATOM 6 O LIG 1 -0.688 -0.093 1.264 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 -1.904 -0.246 0.676 0.00 0.00 +0.140 A ATOM 8 C LIG 1 -1.858 -1.267 -0.258 0.00 0.00 +0.056 A ATOM 9 C LIG 1 -3.034 -1.560 -0.957 0.00 0.00 +0.136 A ATOM 10 C LIG 1 -4.199 -0.827 -0.703 0.00 0.00 +0.062 A ATOM 11 C LIG 1 -4.216 0.210 0.242 0.00 0.00 +0.036 A ATOM 12 F LIG 1 -3.058 -2.539 -1.871 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -3.043 0.507 0.960 0.00 0.00 +0.070 A ATOM 14 C LIG 1 -0.528 -1.763 -0.229 0.00 0.00 +0.066 A BRANCH 11 15 ATOM 15 N LIG 1 -5.403 0.929 0.492 0.00 0.00 -0.324 N ATOM 16 C LIG 1 -6.535 1.099 -0.371 0.00 0.00 +0.143 C ATOM 17 C LIG 1 -6.979 2.259 0.532 0.00 0.00 +0.200 C ATOM 18 F LIG 1 -7.965 1.984 1.422 0.00 0.00 -0.242 F ATOM 19 C LIG 1 -5.543 2.231 1.075 0.00 0.00 +0.143 C ENDBRANCH 11 15 ENDBRANCH 2 5 BRANCH 3 20 ATOM 20 S LIG 1 3.958 -2.185 0.812 0.00 0.00 +0.075 S ATOM 21 O LIG 1 4.408 -3.123 -0.190 0.00 0.00 -0.150 OA ATOM 22 O LIG 1 4.125 -2.498 2.214 0.00 0.00 -0.150 OA BRANCH 20 23 ATOM 23 C LIG 1 4.700 -0.591 0.469 0.00 0.00 +0.114 A ATOM 24 C LIG 1 5.006 -0.108 -0.825 0.00 0.00 +0.011 A ATOM 25 C LIG 1 5.638 1.161 -0.903 0.00 0.00 +0.008 A ATOM 26 C LIG 1 5.941 1.915 0.232 0.00 0.00 +0.000 A ATOM 27 C LIG 1 5.630 1.423 1.489 0.00 0.00 +0.002 A ATOM 28 C LIG 1 5.021 0.178 1.608 0.00 0.00 +0.029 A BRANCH 24 29 ATOM 29 C LIG 1 4.766 -0.798 -2.153 0.00 0.00 +0.203 C ATOM 30 CL LIG 1 5.976 -2.036 -2.508 0.00 0.00 -0.099 Cl ATOM 31 CL LIG 1 3.095 -1.327 -2.417 0.00 0.00 -0.099 Cl ENDBRANCH 24 29 ENDBRANCH 20 23 ENDBRANCH 3 20 TORSDOF 5