REMARK Name = BDB022489 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.105 1.260 -0.062 0.00 0.00 +0.051 A ATOM 2 C LIG 1 0.043 -0.144 -0.010 0.00 0.00 +0.055 A ATOM 3 C LIG 1 1.308 -0.729 -0.118 0.00 0.00 +0.033 A ATOM 4 C LIG 1 2.462 0.061 -0.278 0.00 0.00 -0.013 A ATOM 5 C LIG 1 2.300 1.456 -0.332 0.00 0.00 +0.010 A ATOM 6 C LIG 1 1.037 2.048 -0.231 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -2.826 5.749 -0.060 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -3.030 4.319 -0.274 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -2.908 3.547 0.982 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -1.579 2.773 1.138 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -1.410 1.806 0.029 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -1.926 2.279 -1.284 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -2.112 3.812 -1.319 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 3.798 -0.557 -0.383 0.00 0.00 +0.018 A ATOM 15 C LIG 1 4.713 -0.187 -1.383 0.00 0.00 +0.135 A ATOM 16 F LIG 1 4.385 0.752 -2.284 0.00 0.00 -0.205 F ATOM 17 C LIG 1 5.978 -0.766 -1.484 0.00 0.00 +0.085 A ATOM 18 C LIG 1 6.361 -1.744 -0.571 0.00 0.00 +0.132 A ATOM 19 C LIG 1 5.479 -2.142 0.438 0.00 0.00 +0.079 A ATOM 20 C LIG 1 4.205 -1.552 0.526 0.00 0.00 +0.028 A BRANCH 19 21 ATOM 21 C LIG 1 5.845 -3.207 1.404 0.00 0.00 +0.245 C ATOM 22 O LIG 1 6.347 -4.268 1.064 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 5.571 -2.939 2.719 0.00 0.00 -0.325 N ATOM 24 H LIG 1 5.923 -3.611 3.390 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 5.366 -2.006 3.044 0.00 0.00 +0.145 HD ENDBRANCH 19 21 BRANCH 18 26 ATOM 26 O LIG 1 7.618 -2.269 -0.642 0.00 0.00 -0.506 OA ATOM 27 H LIG 1 8.000 -2.098 -1.519 0.00 0.00 +0.292 HD ENDBRANCH 18 26 ENDBRANCH 4 14 BRANCH 2 28 ATOM 28 N LIG 1 -1.155 -0.874 0.148 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -1.966 -0.258 0.174 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.312 -2.227 0.296 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -0.438 -3.079 0.378 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.744 -2.620 0.424 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -3.710 -2.538 -0.667 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -4.982 -2.927 -0.448 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -5.402 -3.433 0.883 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -6.558 -3.772 1.096 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -4.416 -3.491 1.836 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -4.697 -3.856 2.740 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -3.117 -3.103 1.619 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -3.249 -2.062 -2.010 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -2.959 -0.737 -1.995 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -4.198 -2.231 -2.968 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -2.145 -2.714 -2.445 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 7