REMARK Name = BDB023214 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.027 -1.212 -0.196 0.00 0.00 -0.265 OA ATOM 2 C LIG 1 -1.519 -0.811 0.841 0.00 0.00 +0.298 C ATOM 3 N LIG 1 -2.274 -0.636 2.007 0.00 0.00 -0.179 N ATOM 4 H LIG 1 -1.922 -0.118 2.804 0.00 0.00 +0.177 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -0.129 -0.434 0.988 0.00 0.00 +0.192 A ATOM 6 O LIG 1 0.647 -0.417 -0.145 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 1.902 -0.039 0.215 0.00 0.00 +0.140 A ATOM 8 C LIG 1 1.958 0.193 1.579 0.00 0.00 +0.056 A ATOM 9 C LIG 1 3.184 0.596 2.119 0.00 0.00 +0.136 A ATOM 10 C LIG 1 4.298 0.748 1.287 0.00 0.00 +0.062 A ATOM 11 C LIG 1 4.217 0.496 -0.091 0.00 0.00 +0.036 A ATOM 12 F LIG 1 3.301 0.841 3.432 0.00 0.00 -0.205 F ATOM 13 C LIG 1 2.987 0.102 -0.649 0.00 0.00 +0.070 A ATOM 14 C LIG 1 0.651 -0.064 2.073 0.00 0.00 +0.066 A BRANCH 11 15 ATOM 15 N LIG 1 5.350 0.668 -0.917 0.00 0.00 -0.330 N ATOM 16 C LIG 1 6.730 0.587 -0.529 0.00 0.00 +0.106 C ATOM 17 C LIG 1 7.056 0.495 -2.023 0.00 0.00 +0.038 C ATOM 18 C LIG 1 5.601 0.047 -2.188 0.00 0.00 +0.106 C ENDBRANCH 11 15 ENDBRANCH 2 5 BRANCH 3 19 ATOM 19 S LIG 1 -3.875 -1.041 2.139 0.00 0.00 +0.078 S ATOM 20 O LIG 1 -4.340 -0.469 3.384 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -3.986 -2.466 1.912 0.00 0.00 -0.150 OA BRANCH 19 22 ATOM 22 C LIG 1 -4.689 -0.203 0.834 0.00 0.00 +0.146 A ATOM 23 C LIG 1 -4.665 1.173 0.734 0.00 0.00 +0.156 A ATOM 24 CL LIG 1 -3.813 2.229 1.790 0.00 0.00 -0.060 Cl ATOM 25 N LIG 1 -5.290 1.851 -0.259 0.00 0.00 -0.241 NA ATOM 26 C LIG 1 -5.964 1.128 -1.183 0.00 0.00 +0.125 A ATOM 27 C LIG 1 -6.044 -0.257 -1.173 0.00 0.00 +0.075 A ATOM 28 C LIG 1 -5.396 -0.931 -0.132 0.00 0.00 +0.045 A BRANCH 27 29 ATOM 29 C LIG 1 -6.830 -0.968 -2.234 0.00 0.00 +0.419 C ATOM 30 F LIG 1 -6.504 -2.283 -2.355 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -6.661 -0.423 -3.469 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -8.168 -0.933 -1.988 0.00 0.00 -0.166 F ENDBRANCH 27 29 ENDBRANCH 19 22 ENDBRANCH 3 19 TORSDOF 5