REMARK Name = BDB025696 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.904 -1.076 -0.189 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -0.469 0.268 -0.217 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.891 0.571 -0.293 0.00 0.00 +0.035 A ATOM 4 C LIG 1 1.859 -0.453 -0.341 0.00 0.00 +0.005 A ATOM 5 C LIG 1 1.413 -1.788 -0.301 0.00 0.00 +0.051 A ATOM 6 CL LIG 1 2.519 -3.120 -0.321 0.00 0.00 -0.083 Cl ATOM 7 C LIG 1 0.050 -2.096 -0.225 0.00 0.00 +0.045 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.180 -4.106 -0.986 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.273 -2.576 -1.102 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.003 -1.940 0.007 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.415 -2.267 0.087 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.267 -1.880 1.291 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.718 -2.885 2.360 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.715 -1.968 1.142 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.292 -1.323 -0.113 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.856 -1.952 -1.332 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.275 -0.089 -0.426 0.00 0.00 +0.020 A ATOM 18 C LIG 1 3.964 0.506 0.608 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.268 0.856 0.554 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.937 0.613 -0.586 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.351 0.045 -1.652 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 4.046 -0.291 -1.550 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.263 0.989 -0.670 0.00 0.00 -0.295 N ATOM 24 C LIG 1 8.105 0.399 -1.714 0.00 0.00 +0.136 C ATOM 25 C LIG 1 9.337 -0.269 -1.082 0.00 0.00 +0.179 C ATOM 26 O LIG 1 10.147 0.623 -0.299 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.400 1.693 0.302 0.00 0.00 +0.179 C ATOM 28 C LIG 1 7.932 1.339 0.585 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.499 1.229 -0.155 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.418 0.788 -0.095 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.394 2.594 -0.165 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -0.377 3.265 -0.273 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.722 3.263 -0.073 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -3.563 3.241 1.120 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -4.754 3.873 1.095 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -5.208 4.586 -0.125 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -6.294 5.150 -0.161 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -4.336 4.571 -1.184 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -4.637 5.073 -2.012 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -3.120 3.932 -1.167 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -3.058 2.555 2.351 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -1.812 2.957 2.698 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.018 1.207 2.194 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -3.851 2.785 3.431 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6