REMARK Name = BDB020789 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.659 0.242 -0.583 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.730 1.240 -0.934 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.378 0.938 -0.893 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.246 1.844 -1.075 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.888 1.116 -0.786 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.631 -0.330 -0.631 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.342 3.026 -1.338 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.880 -0.309 -0.532 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.781 -1.282 -0.160 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.365 -2.487 0.246 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.157 -1.020 -0.193 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.099 -1.113 -1.899 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.751 -2.468 -2.098 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.156 -3.179 -3.235 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.909 -2.549 -4.215 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.405 -3.418 -5.613 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.251 -1.212 -4.070 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.845 -0.504 -2.930 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 6.045 -0.403 0.160 0.00 0.00 +0.046 C ATOM 20 C LIG 1 5.154 0.551 -0.646 0.00 0.00 +0.085 C ATOM 21 C LIG 1 5.626 0.580 -2.104 0.00 0.00 +0.046 C BRANCH 20 22 ATOM 22 O LIG 1 5.373 1.856 -0.098 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 4.906 1.898 0.754 0.00 0.00 +0.211 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 6 24 ATOM 24 O LIG 1 -1.195 -0.665 0.634 0.00 0.00 -0.346 OA BRANCH 24 25 ATOM 25 C LIG 1 -1.766 -1.956 0.807 0.00 0.00 +0.185 C BRANCH 25 26 ATOM 26 C LIG 1 -2.295 -2.143 2.219 0.00 0.00 +0.081 C ATOM 27 C LIG 1 -1.714 -1.333 3.366 0.00 0.00 +0.025 C ATOM 28 C LIG 1 -3.099 -1.032 2.869 0.00 0.00 +0.025 C BRANCH 26 29 ATOM 29 C LIG 1 -2.703 -3.499 2.499 0.00 0.00 +0.072 C ATOM 30 N LIG 1 -3.025 -4.593 2.710 0.00 0.00 -0.196 NA ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 6 24 BRANCH 5 31 ATOM 31 C LIG 1 -2.180 1.737 -0.531 0.00 0.00 +0.147 C BRANCH 31 32 ATOM 32 C LIG 1 -2.406 2.307 0.859 0.00 0.00 -0.016 A ATOM 33 C LIG 1 -3.676 2.799 1.230 0.00 0.00 +0.024 A ATOM 34 BR LIG 1 -5.159 2.770 0.038 0.00 0.00 -0.050 Br ATOM 35 C LIG 1 -3.905 3.330 2.505 0.00 0.00 +0.035 A ATOM 36 C LIG 1 -2.866 3.385 3.426 0.00 0.00 +0.042 A ATOM 37 CL LIG 1 -3.146 4.030 4.996 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 -1.602 2.921 3.085 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -1.374 2.391 1.812 0.00 0.00 +0.008 A ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 9