REMARK Name = BDB025851 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.009 -0.267 -0.645 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.605 0.832 0.150 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.675 0.869 0.716 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.597 -0.174 0.502 0.00 0.00 +0.021 A ATOM 5 C LIG 1 1.175 -1.250 -0.294 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.008 -2.273 -0.543 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.100 -1.306 -0.857 0.00 0.00 +0.064 A ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 2.946 -0.126 1.096 0.00 0.00 +0.003 A ATOM 9 C LIG 1 3.535 -1.239 1.701 0.00 0.00 +0.123 A ATOM 10 N LIG 1 4.766 -1.261 2.271 0.00 0.00 -0.221 NA ATOM 11 C LIG 1 5.468 -0.113 2.237 0.00 0.00 +0.215 A ATOM 12 C LIG 1 4.987 1.055 1.672 0.00 0.00 +0.068 A ATOM 13 C LIG 1 3.716 1.045 1.096 0.00 0.00 +0.015 A BRANCH 11 14 ATOM 14 O LIG 1 6.723 -0.039 2.801 0.00 0.00 -0.476 OA BRANCH 14 15 ATOM 15 C LIG 1 7.270 -1.283 3.242 0.00 0.00 +0.234 C BRANCH 15 16 ATOM 16 C LIG 1 8.118 -1.879 2.157 0.00 0.00 +0.027 C ATOM 17 C LIG 1 7.558 -2.902 1.203 0.00 0.00 +0.007 C ATOM 18 C LIG 1 8.559 -3.318 2.245 0.00 0.00 +0.007 C ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 4 8 BRANCH 1 21 ATOM 19 C LIG 1 -3.269 -1.847 -2.750 0.00 0.00 +0.075 C ATOM 20 C LIG 1 -2.428 -0.549 -2.626 0.00 0.00 +0.124 C ATOM 21 N LIG 1 -2.321 -0.268 -1.173 0.00 0.00 -0.327 N ATOM 22 C LIG 1 -3.213 -1.205 -0.456 0.00 0.00 +0.107 C ATOM 23 C LIG 1 -4.177 -1.710 -1.524 0.00 0.00 +0.039 C BRANCH 19 25 ATOM 24 C LIG 1 -4.832 -3.211 -4.030 0.00 0.00 +0.104 C ATOM 25 N LIG 1 -4.000 -2.003 -4.024 0.00 0.00 -0.304 NA ATOM 26 C LIG 1 -3.081 -2.042 -5.166 0.00 0.00 +0.104 C ENDBRANCH 19 25 ENDBRANCH 1 21 BRANCH 2 27 ATOM 27 N LIG 1 -1.567 1.851 0.307 0.00 0.00 -0.280 N ATOM 28 H LIG 1 -2.436 1.627 -0.177 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -1.431 3.057 0.945 0.00 0.00 +0.250 C ATOM 30 O LIG 1 -0.435 3.508 1.494 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 -2.671 3.878 0.872 0.00 0.00 +0.065 A ATOM 32 C LIG 1 -3.871 3.600 1.652 0.00 0.00 +0.073 A ATOM 33 C LIG 1 -4.941 4.409 1.522 0.00 0.00 +0.083 A ATOM 34 C LIG 1 -4.905 5.570 0.597 0.00 0.00 +0.249 A ATOM 35 O LIG 1 -5.876 6.302 0.463 0.00 0.00 -0.268 OA ATOM 36 N LIG 1 -3.726 5.756 -0.080 0.00 0.00 -0.328 N ATOM 37 H LIG 1 -3.695 6.558 -0.700 0.00 0.00 +0.168 HD ATOM 38 C LIG 1 -2.630 4.940 0.052 0.00 0.00 +0.099 A BRANCH 32 39 ATOM 39 C LIG 1 -3.863 2.439 2.598 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -2.808 2.462 3.446 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -4.980 2.400 3.372 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -3.824 1.257 1.933 0.00 0.00 -0.166 F ENDBRANCH 32 39 ENDBRANCH 29 31 ENDBRANCH 2 27 TORSDOF 9