REMARK Name = BDB017005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.632 -0.899 2.355 0.00 0.00 +0.107 A ATOM 2 N LIG 1 1.291 -0.543 3.646 0.00 0.00 -0.234 NA ATOM 3 C LIG 1 -0.016 -0.652 3.711 0.00 0.00 +0.200 A ATOM 4 N LIG 1 -0.542 -1.059 2.520 0.00 0.00 -0.335 N ATOM 5 C LIG 1 0.495 -1.234 1.645 0.00 0.00 +0.117 A ENDROOT BRANCH 1 8 ATOM 6 C LIG 1 4.603 -0.790 0.082 0.00 0.00 +0.062 A ATOM 7 C LIG 1 3.269 -0.790 0.489 0.00 0.00 +0.045 A ATOM 8 C LIG 1 2.999 -0.910 1.844 0.00 0.00 +0.091 A ATOM 9 N LIG 1 3.988 -1.035 2.767 0.00 0.00 -0.253 NA ATOM 10 C LIG 1 5.266 -1.062 2.339 0.00 0.00 +0.112 A ATOM 11 C LIG 1 5.628 -0.945 1.013 0.00 0.00 +0.035 A BRANCH 6 13 ATOM 12 O LIG 1 4.256 -1.226 -2.222 0.00 0.00 -0.245 OA ATOM 13 C LIG 1 4.895 -0.654 -1.358 0.00 0.00 +0.337 C BRANCH 13 14 ATOM 14 O LIG 1 5.911 0.197 -1.611 0.00 0.00 -0.477 OA ATOM 15 H LIG 1 6.209 0.720 -0.843 0.00 0.00 +0.295 HD ENDBRANCH 13 14 ENDBRANCH 6 13 ENDBRANCH 1 8 BRANCH 4 16 ATOM 16 C LIG 1 -1.945 -1.301 2.251 0.00 0.00 +0.138 C BRANCH 16 17 ATOM 17 C LIG 1 -2.654 -0.102 1.606 0.00 0.00 +0.103 C BRANCH 17 18 ATOM 18 N LIG 1 -2.275 0.071 0.199 0.00 0.00 -0.310 NA ATOM 19 H LIG 1 -2.576 -0.745 -0.339 0.00 0.00 +0.122 HD BRANCH 18 20 ATOM 20 C LIG 1 -2.881 1.269 -0.374 0.00 0.00 +0.117 C BRANCH 20 21 ATOM 21 C LIG 1 -2.444 1.443 -1.815 0.00 0.00 -0.022 A ATOM 22 C LIG 1 -3.089 0.778 -2.884 0.00 0.00 +0.059 A ATOM 23 C LIG 1 -2.619 0.976 -4.196 0.00 0.00 +0.013 A ATOM 24 C LIG 1 -1.522 1.801 -4.448 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -0.876 2.437 -3.393 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -1.330 2.257 -2.087 0.00 0.00 +0.005 A BRANCH 22 27 ATOM 27 C LIG 1 -4.265 -0.141 -2.649 0.00 0.00 +0.418 C ATOM 28 F LIG 1 -5.351 0.513 -2.150 0.00 0.00 -0.166 F ATOM 29 F LIG 1 -4.703 -0.776 -3.773 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -3.987 -1.135 -1.755 0.00 0.00 -0.166 F ENDBRANCH 22 27 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 4 16 TORSDOF 9