REMARK Name = BDB010233 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.702 -0.784 1.238 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.620 -0.229 0.577 0.00 0.00 -0.303 N ATOM 3 C LIG 1 0.500 -0.431 1.358 0.00 0.00 +0.130 A ATOM 4 C LIG 1 0.008 -1.097 2.469 0.00 0.00 +0.185 A ATOM 5 N LIG 1 0.757 -1.499 3.506 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 2.049 -1.185 3.357 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.618 -0.538 2.314 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.858 -0.136 1.276 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.334 -1.310 2.381 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.726 -2.055 0.915 0.00 0.00 +0.079 C ATOM 11 N LIG 1 -2.954 -0.795 0.689 0.00 0.00 -0.298 N ATOM 12 C LIG 1 -3.707 0.451 0.929 0.00 0.00 +0.108 C ATOM 13 C LIG 1 -4.982 0.449 0.099 0.00 0.00 +0.019 C ATOM 14 C LIG 1 -5.907 -0.696 0.491 0.00 0.00 +0.003 C ATOM 15 C LIG 1 -5.200 -1.786 1.289 0.00 0.00 +0.023 C BRANCH 10 17 ATOM 16 C LIG 1 -2.159 -3.628 -0.364 0.00 0.00 +0.009 C ATOM 17 C LIG 1 -3.574 -3.036 -0.288 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -3.945 -2.457 -1.654 0.00 0.00 +0.009 C ENDBRANCH 10 17 ENDBRANCH 1 11 BRANCH 6 19 ATOM 19 C LIG 1 2.960 -1.609 4.480 0.00 0.00 +0.375 C ATOM 20 O LIG 1 2.642 -2.185 5.508 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 4.260 -1.292 4.269 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 4.711 -1.622 5.072 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 2.441 0.554 0.232 0.00 0.00 -0.324 N ATOM 24 H LIG 1 1.920 0.626 -0.627 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 3.895 0.576 0.087 0.00 0.00 +0.072 C ATOM 26 C LIG 1 4.256 1.830 -0.710 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 4.381 -0.718 -0.577 0.00 0.00 +0.009 C ATOM 28 C LIG 1 3.946 -1.071 -2.029 0.00 0.00 +0.005 C ATOM 29 C LIG 1 5.302 -1.794 -2.176 0.00 0.00 +0.001 C ATOM 30 C LIG 1 5.846 -0.848 -1.084 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 -0.661 0.301 -0.779 0.00 0.00 +0.160 C BRANCH 31 32 ATOM 32 C LIG 1 -0.358 1.779 -0.906 0.00 0.00 -0.028 A ATOM 33 C LIG 1 0.055 2.267 -2.157 0.00 0.00 +0.006 A ATOM 34 C LIG 1 0.346 3.621 -2.340 0.00 0.00 +0.013 A ATOM 35 C LIG 1 0.214 4.527 -1.280 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -0.209 4.047 -0.034 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -0.502 2.692 0.148 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 0.556 5.984 -1.470 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -0.097 6.808 -0.604 0.00 0.00 -0.166 F ATOM 40 F LIG 1 0.251 6.441 -2.717 0.00 0.00 -0.166 F ATOM 41 F LIG 1 1.883 6.232 -1.297 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 10