REMARK Name = BDB016914 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.747 -0.745 0.304 0.00 0.00 +0.147 A ATOM 2 N LIG 1 -1.712 -0.436 -0.586 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.620 -0.236 0.198 0.00 0.00 +0.077 A ATOM 4 C LIG 1 0.796 0.139 0.062 0.00 0.00 +0.162 C ATOM 5 N LIG 1 1.222 0.077 1.500 0.00 0.00 -0.236 N ATOM 6 C LIG 1 0.115 -0.204 2.366 0.00 0.00 +0.273 C ATOM 7 O LIG 1 0.087 -0.260 3.584 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -1.006 -0.406 1.484 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -2.323 -0.693 1.568 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.577 0.127 1.812 0.00 0.00 +0.150 A ATOM 11 N LIG 1 3.427 0.146 0.831 0.00 0.00 -0.148 NA ATOM 12 N LIG 1 4.729 0.185 1.224 0.00 0.00 -0.190 N ATOM 13 C LIG 1 5.211 0.201 2.515 0.00 0.00 +0.181 A ATOM 14 N LIG 1 6.527 0.227 2.493 0.00 0.00 -0.127 NA ATOM 15 N LIG 1 6.926 0.229 1.177 0.00 0.00 -0.126 NA ATOM 16 C LIG 1 4.275 0.190 3.583 0.00 0.00 -0.001 A ATOM 17 C LIG 1 4.693 0.224 5.030 0.00 0.00 +0.048 C ATOM 18 C LIG 1 5.841 0.205 0.424 0.00 0.00 +0.221 A ATOM 19 C LIG 1 2.968 0.154 3.254 0.00 0.00 +0.053 A BRANCH 18 20 ATOM 20 C LIG 1 5.762 0.193 -1.044 0.00 0.00 +0.410 C ATOM 21 F LIG 1 5.041 -0.866 -1.510 0.00 0.00 -0.200 F ATOM 22 F LIG 1 5.150 1.308 -1.531 0.00 0.00 -0.200 F ENDBRANCH 18 20 ENDBRANCH 5 10 BRANCH 4 23 ATOM 23 C LIG 1 0.987 1.524 -0.540 0.00 0.00 -0.021 A ATOM 24 C LIG 1 0.343 2.661 -0.018 0.00 0.00 +0.007 A ATOM 25 C LIG 1 0.536 3.919 -0.595 0.00 0.00 +0.020 A ATOM 26 C LIG 1 1.381 4.056 -1.693 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 1.618 5.605 -2.402 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 2.036 2.946 -2.219 0.00 0.00 +0.020 A ATOM 29 C LIG 1 1.840 1.687 -1.646 0.00 0.00 +0.007 A ENDBRANCH 4 23 BRANCH 1 31 ATOM 30 C LIG 1 -4.549 -2.303 -0.476 0.00 0.00 +0.225 A ATOM 31 C LIG 1 -4.130 -1.039 -0.057 0.00 0.00 +0.079 A ATOM 32 C LIG 1 -5.108 -0.050 0.086 0.00 0.00 +0.018 A ATOM 33 C LIG 1 -6.433 -0.334 -0.232 0.00 0.00 +0.021 A ATOM 34 C LIG 1 -6.740 -1.609 -0.676 0.00 0.00 +0.114 A ATOM 35 N LIG 1 -5.830 -2.597 -0.810 0.00 0.00 -0.221 NA BRANCH 30 37 ATOM 36 C LIG 1 -4.138 -4.581 -0.848 0.00 0.00 +0.279 C ATOM 37 O LIG 1 -3.590 -3.294 -0.587 0.00 0.00 -0.479 OA ENDBRANCH 30 37 ENDBRANCH 1 31 BRANCH 2 38 ATOM 38 C LIG 1 -1.743 -0.254 -2.033 0.00 0.00 +0.083 C ATOM 39 C LIG 1 -2.081 -1.520 -2.815 0.00 0.00 +0.030 C ATOM 40 C LIG 1 -2.610 0.930 -2.461 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6