REMARK Name = BDB005473 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.749 0.924 0.033 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.791 0.054 0.561 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.402 0.667 0.344 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.841 0.413 0.551 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.391 1.711 0.038 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.373 2.586 -0.445 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.468 3.706 -0.918 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.141 1.869 -0.222 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.186 2.054 -0.398 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.787 2.025 0.074 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.695 1.309 0.875 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -4.260 0.343 1.700 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -6.061 1.611 0.880 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -7.149 0.715 1.874 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.558 2.642 0.091 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.679 3.373 -0.701 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.312 3.068 -0.707 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 1 19 ATOM 18 C LIG 1 3.781 -0.124 -0.989 0.00 0.00 +0.149 A ATOM 19 C LIG 1 3.191 0.690 -0.015 0.00 0.00 +0.062 A ATOM 20 C LIG 1 4.001 1.367 0.906 0.00 0.00 +0.039 A ATOM 21 C LIG 1 5.378 1.171 0.875 0.00 0.00 +0.056 A ATOM 22 N LIG 1 5.964 0.358 -0.035 0.00 0.00 -0.255 NA ATOM 23 C LIG 1 5.162 -0.256 -0.941 0.00 0.00 +0.157 A BRANCH 18 25 ATOM 24 C LIG 1 3.569 -1.351 -3.016 0.00 0.00 +0.277 C ATOM 25 O LIG 1 2.954 -0.725 -1.897 0.00 0.00 -0.493 OA ENDBRANCH 18 25 BRANCH 21 26 ATOM 26 C LIG 1 6.278 1.863 1.867 0.00 0.00 +0.173 C BRANCH 26 27 ATOM 27 C LIG 1 6.098 1.340 3.227 0.00 0.00 +0.069 C ATOM 28 N LIG 1 5.938 0.944 4.307 0.00 0.00 -0.196 NA ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 1 19 BRANCH 4 29 ATOM 29 C LIG 1 -2.319 -0.802 -0.230 0.00 0.00 -0.021 A ATOM 30 C LIG 1 -2.780 -1.938 0.457 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -3.206 -3.072 -0.240 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -3.172 -3.093 -1.637 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -2.712 -1.972 -2.333 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -2.289 -0.837 -1.636 0.00 0.00 +0.007 A BRANCH 32 35 ATOM 35 C LIG 1 -3.604 -4.258 -2.351 0.00 0.00 +0.099 C ATOM 36 N LIG 1 -3.948 -5.205 -2.928 0.00 0.00 -0.191 NA ENDBRANCH 32 35 ENDBRANCH 4 29 BRANCH 2 37 ATOM 37 C LIG 1 0.959 -1.212 1.266 0.00 0.00 +0.083 C ATOM 38 C LIG 1 1.946 -1.149 2.433 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.256 -2.384 0.336 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 8