REMARK Name = BDB022508 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.681 0.547 -0.591 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.530 -0.619 0.200 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.286 -0.958 0.739 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.845 -0.153 0.516 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.684 1.000 -0.266 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.558 1.346 -0.812 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.238 3.334 -2.555 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -3.814 3.472 -2.256 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -3.538 3.295 -0.814 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -3.693 1.853 -0.282 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -2.965 0.851 -1.094 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -3.074 1.034 -2.558 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -3.002 2.507 -3.025 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 2.157 -0.505 1.095 0.00 0.00 +0.018 A ATOM 15 C LIG 1 3.335 -0.497 0.327 0.00 0.00 +0.135 A ATOM 16 F LIG 1 3.266 -0.195 -0.981 0.00 0.00 -0.205 F ATOM 17 C LIG 1 4.586 -0.823 0.873 0.00 0.00 +0.002 A ATOM 18 C LIG 1 4.659 -1.178 2.225 0.00 0.00 +0.008 A ATOM 19 C LIG 1 3.507 -1.196 3.010 0.00 0.00 +0.001 A ATOM 20 C LIG 1 2.272 -0.861 2.451 0.00 0.00 +0.011 A BRANCH 17 21 ATOM 21 C LIG 1 5.824 -0.791 0.008 0.00 0.00 +0.122 C BRANCH 21 22 ATOM 22 N LIG 1 6.286 0.571 -0.290 0.00 0.00 -0.294 NA ATOM 23 C LIG 1 7.178 0.567 -1.469 0.00 0.00 +0.113 C ATOM 24 C LIG 1 8.068 1.817 -1.513 0.00 0.00 +0.175 C ATOM 25 O LIG 1 8.976 1.882 -0.404 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 8.466 1.252 0.778 0.00 0.00 +0.175 C ATOM 27 C LIG 1 6.930 1.248 0.853 0.00 0.00 +0.113 C ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 4 14 BRANCH 2 28 ATOM 28 N LIG 1 -2.701 -1.389 0.375 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -3.490 -0.984 -0.126 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -2.857 -2.555 1.077 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -2.011 -3.177 1.706 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -4.244 -3.090 0.983 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -5.391 -2.493 1.659 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -6.604 -3.064 1.519 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -6.779 -4.281 0.687 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -7.879 -4.796 0.541 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -5.637 -4.774 0.107 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -5.750 -5.616 -0.447 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -4.396 -4.204 0.251 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -5.178 -1.283 2.512 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -4.873 -0.194 1.761 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -6.291 -0.951 3.219 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -4.183 -1.445 3.416 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 7