REMARK Name = BDB005261 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.629 -0.348 -1.134 0.00 0.00 +0.147 A ATOM 2 N LIG 1 0.966 0.058 0.035 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.338 -0.280 -0.153 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.631 -0.282 0.564 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.487 -0.946 -0.471 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.761 -1.331 -1.627 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.127 -1.966 -2.603 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.419 -0.861 -1.379 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.775 -0.870 -2.011 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.857 -1.254 -0.235 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.855 -1.145 -1.229 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.622 -0.587 -2.609 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.179 -1.524 -0.925 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.534 -1.953 0.352 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.563 -2.008 1.339 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -5.986 -2.519 2.928 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.242 -1.662 1.055 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.157 1.096 0.924 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.325 2.099 -0.049 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -2.827 3.355 0.299 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.171 3.620 1.621 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.786 5.168 2.051 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.022 2.639 2.598 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.520 1.382 2.251 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 28 ATOM 25 C LIG 1 5.737 0.056 -1.938 0.00 0.00 +0.218 A ATOM 26 N LIG 1 5.378 -0.738 -0.908 0.00 0.00 -0.177 NA ATOM 27 C LIG 1 4.049 -0.869 -0.675 0.00 0.00 +0.228 A ATOM 28 C LIG 1 3.059 -0.201 -1.401 0.00 0.00 +0.079 A ATOM 29 C LIG 1 3.477 0.600 -2.468 0.00 0.00 +0.022 A ATOM 30 C LIG 1 4.835 0.736 -2.740 0.00 0.00 +0.068 A BRANCH 25 32 ATOM 31 C LIG 1 7.940 -0.535 -1.413 0.00 0.00 +0.279 C ATOM 32 O LIG 1 7.072 0.232 -2.242 0.00 0.00 -0.480 OA ENDBRANCH 25 32 BRANCH 27 33 ATOM 33 O LIG 1 3.641 -1.683 0.369 0.00 0.00 -0.479 OA ATOM 34 C LIG 1 4.692 -2.479 0.906 0.00 0.00 +0.279 C ENDBRANCH 27 33 ENDBRANCH 1 28 BRANCH 2 35 ATOM 35 C LIG 1 1.577 0.719 1.185 0.00 0.00 +0.083 C ATOM 36 C LIG 1 1.242 0.039 2.512 0.00 0.00 +0.030 C ATOM 37 C LIG 1 1.278 2.217 1.218 0.00 0.00 +0.030 C ENDBRANCH 2 35 TORSDOF 6