REMARK Name = BDB051990 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.206 -1.219 -0.329 0.00 0.00 +0.291 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.225 -1.344 0.104 0.00 0.00 +0.116 A ATOM 3 S LIG 1 -1.634 -2.267 1.497 0.00 0.00 -0.077 S ATOM 4 C LIG 1 -3.289 -1.897 1.242 0.00 0.00 +0.075 A ATOM 5 C LIG 1 -3.438 -1.118 0.111 0.00 0.00 +0.079 A ATOM 6 N LIG 1 -2.247 -0.809 -0.533 0.00 0.00 -0.241 NA BRANCH 5 7 ATOM 7 C LIG 1 -4.715 -0.621 -0.397 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -4.724 0.460 -1.291 0.00 0.00 +0.010 A ATOM 9 C LIG 1 -5.925 0.965 -1.801 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -7.149 0.392 -1.435 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -7.146 -0.688 -0.540 0.00 0.00 +0.013 A ATOM 12 C LIG 1 -5.942 -1.191 -0.031 0.00 0.00 +0.010 A BRANCH 10 13 ATOM 13 C LIG 1 -8.451 0.943 -1.964 0.00 0.00 +0.417 C ATOM 14 F LIG 1 -8.314 1.621 -3.138 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -9.035 1.813 -1.095 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -9.379 -0.026 -2.201 0.00 0.00 -0.166 F ENDBRANCH 10 13 ENDBRANCH 5 7 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 O LIG 1 0.870 -0.391 0.627 0.00 0.00 -0.485 OA BRANCH 17 23 ATOM 18 C LIG 1 5.151 -0.793 -1.886 0.00 0.00 +0.047 C ATOM 19 C LIG 1 4.337 -0.279 -0.730 0.00 0.00 -0.005 A ATOM 20 C LIG 1 4.922 0.536 0.254 0.00 0.00 +0.124 A ATOM 21 C LIG 1 4.150 0.986 1.326 0.00 0.00 +0.049 A ATOM 22 C LIG 1 2.796 0.650 1.403 0.00 0.00 +0.049 A ATOM 23 C LIG 1 2.198 -0.143 0.424 0.00 0.00 +0.122 A ATOM 24 C LIG 1 2.971 -0.608 -0.639 0.00 0.00 +0.052 A BRANCH 20 25 ATOM 25 O LIG 1 6.262 0.788 0.106 0.00 0.00 -0.481 OA BRANCH 25 26 ATOM 26 C LIG 1 6.784 1.961 0.732 0.00 0.00 +0.349 C BRANCH 26 27 ATOM 27 C LIG 1 7.392 1.653 2.091 0.00 0.00 +0.343 C ATOM 28 O LIG 1 7.747 2.507 2.891 0.00 0.00 -0.247 OA BRANCH 27 29 ATOM 29 O LIG 1 7.526 0.326 2.330 0.00 0.00 -0.478 OA ATOM 30 H LIG 1 7.168 -0.194 1.578 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 20 25 ENDBRANCH 17 23 ENDBRANCH 1 17 TORSDOF 9