REMARK Name = BDB010175 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.263 -1.398 -1.623 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.200 -0.514 -1.571 0.00 0.00 -0.303 N ATOM 3 C LIG 1 0.926 -1.225 -1.208 0.00 0.00 +0.130 A ATOM 4 C LIG 1 0.473 -2.531 -1.119 0.00 0.00 +0.185 A ATOM 5 N LIG 1 1.252 -3.581 -0.820 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 2.530 -3.232 -0.636 0.00 0.00 +0.242 A ATOM 7 N LIG 1 3.056 -1.985 -0.695 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 2.267 -0.931 -0.967 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -0.861 -2.623 -1.379 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -2.524 -1.001 -1.965 0.00 0.00 -0.297 N ATOM 11 C LIG 1 -3.267 -1.998 -2.749 0.00 0.00 +0.133 C BRANCH 10 12 ATOM 12 C LIG 1 -3.310 -0.303 -0.903 0.00 0.00 +0.106 C BRANCH 12 13 ATOM 13 C LIG 1 -4.145 -1.264 -0.057 0.00 0.00 -0.027 A ATOM 14 C LIG 1 -3.507 -2.014 0.948 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -4.221 -2.912 1.744 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -5.588 -3.081 1.548 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -6.238 -2.358 0.551 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -5.523 -1.462 -0.248 0.00 0.00 +0.005 A ENDBRANCH 12 13 BRANCH 12 20 ATOM 19 C LIG 1 -4.603 1.878 -0.535 0.00 0.00 +0.006 C ATOM 20 C LIG 1 -4.071 0.876 -1.554 0.00 0.00 +0.024 C ENDBRANCH 12 20 ENDBRANCH 10 12 ENDBRANCH 1 10 BRANCH 6 21 ATOM 21 C LIG 1 3.474 -4.362 -0.314 0.00 0.00 +0.375 C ATOM 22 O LIG 1 3.192 -5.543 -0.191 0.00 0.00 -0.242 OA BRANCH 21 23 ATOM 23 O LIG 1 4.758 -3.964 -0.150 0.00 0.00 -0.475 OA ATOM 24 H LIG 1 5.234 -4.796 0.045 0.00 0.00 +0.296 HD ENDBRANCH 21 23 ENDBRANCH 6 21 BRANCH 8 25 ATOM 25 N LIG 1 2.783 0.350 -1.018 0.00 0.00 -0.324 N ATOM 26 H LIG 1 2.088 1.062 -0.835 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 4.083 0.714 -0.436 0.00 0.00 +0.072 C ATOM 28 C LIG 1 5.258 -0.011 -1.081 0.00 0.00 +0.028 C BRANCH 27 29 ATOM 29 C LIG 1 4.067 0.696 1.103 0.00 0.00 +0.009 C ATOM 30 C LIG 1 4.417 -0.567 1.939 0.00 0.00 +0.005 C ATOM 31 C LIG 1 5.819 0.015 2.173 0.00 0.00 +0.001 C ATOM 32 C LIG 1 5.258 1.399 1.814 0.00 0.00 +0.005 C ENDBRANCH 27 29 ENDBRANCH 25 27 ENDBRANCH 8 25 BRANCH 2 33 ATOM 33 C LIG 1 -0.234 0.868 -2.025 0.00 0.00 +0.160 C BRANCH 33 34 ATOM 34 C LIG 1 -0.318 1.908 -0.924 0.00 0.00 -0.028 A ATOM 35 C LIG 1 -0.284 1.612 0.447 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -0.343 2.630 1.404 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -0.444 3.972 1.015 0.00 0.00 +0.055 A ATOM 38 C LIG 1 -0.471 4.274 -0.352 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -0.410 3.256 -1.307 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 -0.485 5.077 2.042 0.00 0.00 +0.417 C ATOM 41 F LIG 1 -0.869 4.652 3.278 0.00 0.00 -0.166 F ATOM 42 F LIG 1 0.729 5.670 2.209 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -1.348 6.076 1.707 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 12