REMARK Name = BDB005470 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.773 -0.065 0.830 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.918 0.277 -0.230 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.333 0.294 0.306 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.730 0.610 -0.062 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.386 0.412 1.266 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.475 0.039 2.290 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.665 -0.108 3.486 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.199 -0.034 1.619 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.085 -0.297 1.944 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.780 0.617 1.475 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.505 -0.123 2.425 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -3.922 -1.139 3.080 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.870 0.102 2.621 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -6.757 -0.825 3.772 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.541 1.062 1.867 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.845 1.787 0.903 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.479 1.561 0.704 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.319 -0.300 -1.126 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.382 -1.695 -0.949 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -2.938 -2.517 -1.932 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.440 -1.953 -3.102 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.122 -2.963 -4.316 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.394 -0.574 -3.295 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.838 0.248 -2.311 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 4.077 0.877 0.462 0.00 0.00 +0.149 A ATOM 26 C LIG 1 3.232 -0.202 0.751 0.00 0.00 +0.062 A ATOM 27 C LIG 1 3.792 -1.451 1.051 0.00 0.00 +0.039 A ATOM 28 C LIG 1 5.173 -1.611 0.998 0.00 0.00 +0.056 A ATOM 29 N LIG 1 6.000 -0.593 0.663 0.00 0.00 -0.255 NA ATOM 30 C LIG 1 5.441 0.618 0.419 0.00 0.00 +0.157 A BRANCH 25 32 ATOM 31 C LIG 1 4.336 3.233 0.401 0.00 0.00 +0.277 C ATOM 32 O LIG 1 3.501 2.095 0.214 0.00 0.00 -0.493 OA ENDBRANCH 25 32 BRANCH 28 33 ATOM 33 C LIG 1 5.810 -2.940 1.315 0.00 0.00 +0.173 C BRANCH 33 34 ATOM 34 C LIG 1 5.927 -3.175 2.758 0.00 0.00 +0.069 C ATOM 35 N LIG 1 6.023 -3.400 3.894 0.00 0.00 -0.196 NA ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 1 26 BRANCH 2 36 ATOM 36 C LIG 1 1.320 0.528 -1.610 0.00 0.00 +0.083 C ATOM 37 C LIG 1 1.005 -0.652 -2.528 0.00 0.00 +0.030 C ATOM 38 C LIG 1 0.777 1.846 -2.160 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 7