REMARK Name = BDB047455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.415 0.072 -0.294 0.00 0.00 -0.300 N ATOM 2 C LIG 1 0.382 -0.821 -1.026 0.00 0.00 +0.058 A ATOM 3 C LIG 1 1.676 -0.289 -1.083 0.00 0.00 +0.045 A ATOM 4 C LIG 1 2.672 -0.980 -1.810 0.00 0.00 +0.033 A ATOM 5 C LIG 1 2.354 -2.175 -2.457 0.00 0.00 +0.042 A ATOM 6 C LIG 1 1.065 -2.683 -2.415 0.00 0.00 +0.022 A ATOM 7 CL LIG 1 3.575 -3.014 -3.334 0.00 0.00 -0.084 Cl ATOM 8 C LIG 1 1.647 0.925 -0.350 0.00 0.00 +0.168 A ATOM 9 C LIG 1 0.059 -2.011 -1.715 0.00 0.00 +0.028 A ATOM 10 C LIG 1 0.371 1.139 0.129 0.00 0.00 +0.175 A ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 -4.619 -0.322 0.293 0.00 0.00 -0.042 A ATOM 12 C LIG 1 -3.746 -1.412 0.475 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -2.365 -1.289 0.283 0.00 0.00 +0.026 A ATOM 14 C LIG 1 -1.821 -0.062 -0.095 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -2.665 1.038 -0.276 0.00 0.00 +0.026 A ATOM 16 C LIG 1 -4.046 0.904 -0.086 0.00 0.00 +0.006 A BRANCH 11 18 ATOM 17 C LIG 1 -6.396 -0.937 1.970 0.00 0.00 +0.015 C ATOM 18 C LIG 1 -6.132 -0.499 0.513 0.00 0.00 -0.013 C ATOM 19 C LIG 1 -6.673 -1.580 -0.449 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -6.955 0.785 0.265 0.00 0.00 +0.015 C ENDBRANCH 11 18 ENDBRANCH 1 14 BRANCH 10 21 ATOM 21 C LIG 1 -0.035 2.223 0.973 0.00 0.00 +0.358 C ATOM 22 O LIG 1 0.229 3.409 0.853 0.00 0.00 -0.243 OA BRANCH 21 23 ATOM 23 O LIG 1 -0.739 1.785 2.036 0.00 0.00 -0.476 OA ATOM 24 H LIG 1 -0.929 2.602 2.539 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 10 21 BRANCH 8 25 ATOM 25 O LIG 1 2.648 1.807 -0.113 0.00 0.00 -0.453 OA BRANCH 25 26 ATOM 26 C LIG 1 3.921 1.383 0.175 0.00 0.00 +0.130 A ATOM 27 C LIG 1 4.182 0.360 1.088 0.00 0.00 +0.058 A ATOM 28 C LIG 1 5.503 -0.025 1.361 0.00 0.00 +0.059 A ATOM 29 C LIG 1 6.555 0.660 0.727 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.301 1.715 -0.167 0.00 0.00 +0.059 A ATOM 31 C LIG 1 4.971 2.068 -0.437 0.00 0.00 +0.058 A BRANCH 28 32 ATOM 32 C LIG 1 5.785 -1.128 2.353 0.00 0.00 +0.418 C ATOM 33 F LIG 1 5.886 -0.661 3.627 0.00 0.00 -0.166 F ATOM 34 F LIG 1 4.816 -2.084 2.378 0.00 0.00 -0.166 F ATOM 35 F LIG 1 6.951 -1.785 2.100 0.00 0.00 -0.166 F ENDBRANCH 28 32 BRANCH 30 36 ATOM 36 C LIG 1 7.436 2.436 -0.854 0.00 0.00 +0.418 C ATOM 37 F LIG 1 7.161 3.744 -1.110 0.00 0.00 -0.166 F ATOM 38 F LIG 1 8.586 2.433 -0.125 0.00 0.00 -0.166 F ATOM 39 F LIG 1 7.750 1.874 -2.053 0.00 0.00 -0.166 F ENDBRANCH 30 36 ENDBRANCH 25 26 ENDBRANCH 8 25 TORSDOF 8