REMARK Name = BDB009963 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.748 0.013 0.506 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.775 -0.970 0.668 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.919 -1.917 1.670 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -0.114 -2.805 1.676 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 -0.927 -2.417 0.716 0.00 0.00 +0.144 A ATOM 6 N LIG 1 1.945 -1.960 2.531 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 2.816 -0.963 2.342 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.443 -1.275 0.096 0.00 0.00 -0.315 N ATOM 9 N LIG 1 2.760 0.000 1.393 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.191 -3.078 0.404 0.00 0.00 +0.019 A ATOM 11 C LIG 1 -3.268 -2.963 1.294 0.00 0.00 +0.034 A ATOM 12 C LIG 1 -4.483 -3.582 1.002 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 -5.808 -3.403 2.086 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -4.619 -4.329 -0.167 0.00 0.00 +0.142 A ATOM 15 F LIG 1 -5.780 -4.926 -0.469 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -3.549 -4.468 -1.047 0.00 0.00 +0.040 A ATOM 17 C LIG 1 -2.333 -3.845 -0.761 0.00 0.00 +0.014 A ENDBRANCH 5 10 BRANCH 1 18 ATOM 18 N LIG 1 1.699 0.977 -0.495 0.00 0.00 -0.324 N ATOM 19 H LIG 1 1.511 0.560 -1.400 0.00 0.00 +0.148 HD BRANCH 18 21 ATOM 20 C LIG 1 2.245 3.201 -1.252 0.00 0.00 +0.028 C ATOM 21 C LIG 1 2.798 1.954 -0.558 0.00 0.00 +0.072 C BRANCH 21 22 ATOM 22 C LIG 1 4.019 1.365 -1.277 0.00 0.00 +0.009 C ATOM 23 C LIG 1 5.234 2.271 -1.628 0.00 0.00 +0.005 C ATOM 24 C LIG 1 5.466 1.355 -2.848 0.00 0.00 +0.001 C ATOM 25 C LIG 1 3.962 1.016 -2.793 0.00 0.00 +0.005 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 1 18 BRANCH 7 26 ATOM 26 C LIG 1 4.005 -0.893 3.263 0.00 0.00 +0.375 C ATOM 27 O LIG 1 4.910 -0.074 3.223 0.00 0.00 -0.242 OA BRANCH 26 28 ATOM 28 O LIG 1 4.017 -1.863 4.206 0.00 0.00 -0.475 OA ATOM 29 H LIG 1 4.831 -1.691 4.720 0.00 0.00 +0.296 HD ENDBRANCH 26 28 ENDBRANCH 7 26 BRANCH 8 30 ATOM 30 C LIG 1 -1.153 -0.514 -0.923 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 -2.215 0.382 -0.331 0.00 0.00 -0.028 A ATOM 32 C LIG 1 -1.864 1.503 0.435 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -2.850 2.325 0.988 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -4.208 2.044 0.788 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -4.559 0.932 0.010 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -3.574 0.112 -0.546 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -5.281 2.934 1.367 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -5.859 3.726 0.422 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -4.825 3.778 2.334 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -6.298 2.230 1.936 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 8 30 TORSDOF 9