REMARK Name = BDB005418 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.010 0.675 0.549 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -1.150 -0.294 0.010 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.105 0.114 0.340 0.00 0.00 +0.077 A ATOM 4 C LIG 1 1.517 -0.306 0.206 0.00 0.00 +0.161 C ATOM 5 N LIG 1 2.177 0.755 1.041 0.00 0.00 -0.253 N ATOM 6 C LIG 1 1.250 1.726 1.519 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.437 2.719 2.201 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.034 1.260 1.056 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -1.327 1.636 1.165 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.574 0.745 1.345 0.00 0.00 +0.039 A ATOM 11 C LIG 1 4.211 1.856 1.922 0.00 0.00 +0.046 A ATOM 12 C LIG 1 5.581 1.837 2.211 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 6.322 3.227 2.909 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 6.336 0.706 1.931 0.00 0.00 +0.142 A ATOM 15 F LIG 1 7.649 0.665 2.199 0.00 0.00 -0.204 F ATOM 16 C LIG 1 5.734 -0.408 1.364 0.00 0.00 +0.041 A ATOM 17 C LIG 1 4.364 -0.387 1.075 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 2.010 -0.302 -1.233 0.00 0.00 -0.021 A ATOM 19 C LIG 1 2.019 0.874 -2.007 0.00 0.00 +0.007 A ATOM 20 C LIG 1 2.477 0.859 -3.327 0.00 0.00 +0.020 A ATOM 21 C LIG 1 2.932 -0.330 -3.889 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 3.493 -0.350 -5.514 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 2.935 -1.504 -3.142 0.00 0.00 +0.020 A ATOM 24 C LIG 1 2.477 -1.491 -1.822 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 -4.257 -0.287 1.119 0.00 0.00 +0.131 A ATOM 26 C LIG 1 -3.470 0.666 0.455 0.00 0.00 +0.060 A ATOM 27 C LIG 1 -4.107 1.675 -0.282 0.00 0.00 +0.034 A ATOM 28 C LIG 1 -5.502 1.700 -0.394 0.00 0.00 +0.053 A ATOM 29 C LIG 1 -6.270 0.715 0.238 0.00 0.00 +0.022 A ATOM 30 C LIG 1 -5.648 -0.281 0.992 0.00 0.00 +0.047 A BRANCH 25 32 ATOM 31 C LIG 1 -3.540 -0.877 3.217 0.00 0.00 +0.277 C ATOM 32 O LIG 1 -3.682 -1.293 1.855 0.00 0.00 -0.494 OA ENDBRANCH 25 32 BRANCH 28 33 ATOM 33 C LIG 1 -6.144 2.727 -1.162 0.00 0.00 +0.099 C ATOM 34 N LIG 1 -6.669 3.548 -1.791 0.00 0.00 -0.191 NA ENDBRANCH 28 33 ENDBRANCH 1 26 BRANCH 2 35 ATOM 35 C LIG 1 -1.560 -1.465 -0.757 0.00 0.00 +0.083 C ATOM 36 C LIG 1 -0.905 -2.759 -0.275 0.00 0.00 +0.030 C ATOM 37 C LIG 1 -1.385 -1.256 -2.260 0.00 0.00 +0.030 C ENDBRANCH 2 35 TORSDOF 6