REMARK Name = BDB050425 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.358 0.057 1.048 0.00 0.00 -0.312 N ATOM 2 C LIG 1 0.331 -1.030 0.502 0.00 0.00 +0.058 A ATOM 3 C LIG 1 1.700 -0.771 0.623 0.00 0.00 +0.012 A ATOM 4 C LIG 1 2.618 -1.748 0.170 0.00 0.00 +0.014 A ATOM 5 C LIG 1 2.159 -2.953 -0.373 0.00 0.00 +0.047 A ATOM 6 C LIG 1 0.798 -3.213 -0.435 0.00 0.00 +0.132 A ATOM 7 C LIG 1 1.845 0.504 1.250 0.00 0.00 +0.051 A ATOM 8 C LIG 1 -0.133 -2.257 -0.021 0.00 0.00 +0.072 A ATOM 9 C LIG 1 0.567 0.989 1.507 0.00 0.00 +0.033 A ATOM 10 C LIG 1 0.198 2.320 2.082 0.00 0.00 +0.064 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.961 -0.032 0.067 0.00 0.00 +0.124 A ATOM 12 C LIG 1 -2.566 -0.137 0.010 0.00 0.00 +0.071 A ATOM 13 C LIG 1 -1.777 0.171 1.126 0.00 0.00 +0.050 A ATOM 14 C LIG 1 -2.388 0.586 2.312 0.00 0.00 +0.026 A ATOM 15 C LIG 1 -3.778 0.676 2.376 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -4.561 0.367 1.260 0.00 0.00 +0.046 A BRANCH 11 17 ATOM 17 O LIG 1 -4.587 -0.348 -1.103 0.00 0.00 -0.478 OA BRANCH 17 18 ATOM 18 C LIG 1 -5.983 -0.130 -1.295 0.00 0.00 +0.281 C BRANCH 18 20 ATOM 19 C LIG 1 -5.499 2.159 -2.319 0.00 0.00 +0.008 C ATOM 20 C LIG 1 -6.357 1.365 -1.341 0.00 0.00 +0.053 C ENDBRANCH 18 20 BRANCH 18 21 ATOM 21 C LIG 1 -6.929 -0.986 -0.438 0.00 0.00 +0.346 C ATOM 22 O LIG 1 -6.632 -1.938 0.266 0.00 0.00 -0.247 OA BRANCH 21 23 ATOM 23 O LIG 1 -8.227 -0.636 -0.559 0.00 0.00 -0.478 OA ATOM 24 H LIG 1 -8.698 -1.295 -0.004 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 25 ATOM 25 C LIG 1 3.078 1.206 1.610 0.00 0.00 +0.195 C ATOM 26 O LIG 1 3.215 1.765 2.696 0.00 0.00 -0.287 OA BRANCH 25 27 ATOM 27 C LIG 1 4.200 1.256 0.637 0.00 0.00 +0.023 A ATOM 28 C LIG 1 5.511 1.285 1.126 0.00 0.00 +0.015 A ATOM 29 C LIG 1 6.596 1.349 0.244 0.00 0.00 +0.046 A ATOM 30 C LIG 1 6.376 1.398 -1.133 0.00 0.00 +0.120 A ATOM 31 C LIG 1 5.066 1.385 -1.618 0.00 0.00 +0.046 A ATOM 32 C LIG 1 3.978 1.321 -0.743 0.00 0.00 +0.015 A BRANCH 30 33 ATOM 33 O LIG 1 7.340 1.468 -2.100 0.00 0.00 -0.495 OA ATOM 34 C LIG 1 8.691 1.530 -1.660 0.00 0.00 +0.277 C ENDBRANCH 30 33 ENDBRANCH 25 27 ENDBRANCH 7 25 BRANCH 6 35 ATOM 35 O LIG 1 0.293 -4.375 -0.950 0.00 0.00 -0.406 OA BRANCH 35 36 ATOM 36 C LIG 1 0.736 -5.529 -0.238 0.00 0.00 +0.575 C ATOM 37 F LIG 1 -0.042 -6.576 -0.594 0.00 0.00 -0.133 F ATOM 38 F LIG 1 0.629 -5.363 1.101 0.00 0.00 -0.133 F ATOM 39 F LIG 1 2.017 -5.837 -0.555 0.00 0.00 -0.133 F ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 11