REMARK Name = BDB043986 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.548 0.936 -0.887 0.00 0.00 -0.281 N ATOM 2 C LIG 1 -0.179 -0.426 -0.583 0.00 0.00 +0.143 C ATOM 3 C LIG 1 1.289 -0.274 -0.348 0.00 0.00 +0.050 C ATOM 4 C LIG 1 1.739 0.982 -0.470 0.00 0.00 +0.099 C ATOM 5 C LIG 1 0.518 1.804 -0.768 0.00 0.00 +0.262 C ATOM 6 O LIG 1 0.479 3.018 -0.874 0.00 0.00 -0.269 OA ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.531 -1.390 -1.702 0.00 0.00 -0.022 A ATOM 8 C LIG 1 -0.115 -1.169 -3.026 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -0.440 -2.078 -4.036 0.00 0.00 +0.015 A ATOM 10 C LIG 1 -1.183 -3.215 -3.731 0.00 0.00 +0.018 A ATOM 11 BR LIG 1 -1.624 -4.444 -5.096 0.00 0.00 -0.050 Br ATOM 12 C LIG 1 -1.605 -3.453 -2.425 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -1.280 -2.544 -1.416 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 14 ATOM 14 C LIG 1 2.196 -1.407 -0.078 0.00 0.00 +0.193 C ATOM 15 O LIG 1 3.355 -1.419 -0.483 0.00 0.00 -0.287 OA BRANCH 14 16 ATOM 16 C LIG 1 1.668 -2.570 0.667 0.00 0.00 +0.022 A ATOM 17 C LIG 1 0.949 -2.403 1.857 0.00 0.00 +0.012 A ATOM 18 C LIG 1 0.456 -3.522 2.528 0.00 0.00 +0.001 A ATOM 19 C LIG 1 0.691 -4.801 2.020 0.00 0.00 +0.000 A ATOM 20 C LIG 1 1.429 -4.967 0.848 0.00 0.00 +0.001 A ATOM 21 C LIG 1 1.925 -3.852 0.173 0.00 0.00 +0.012 A ENDBRANCH 14 16 ENDBRANCH 3 14 BRANCH 4 22 ATOM 22 N LIG 1 3.018 1.476 -0.343 0.00 0.00 -0.333 N ATOM 23 H LIG 1 3.722 0.734 -0.336 0.00 0.00 +0.147 HD BRANCH 22 24 ATOM 24 C LIG 1 3.506 2.762 -0.822 0.00 0.00 +0.098 C ATOM 25 C LIG 1 3.572 2.779 -2.351 0.00 0.00 +0.033 C BRANCH 24 26 ATOM 26 C LIG 1 4.862 3.028 -0.183 0.00 0.00 -0.028 A ATOM 27 C LIG 1 6.015 2.317 -0.560 0.00 0.00 +0.005 A ATOM 28 C LIG 1 7.245 2.576 0.050 0.00 0.00 +0.000 A ATOM 29 C LIG 1 7.340 3.542 1.048 0.00 0.00 +0.000 A ATOM 30 C LIG 1 6.205 4.246 1.444 0.00 0.00 +0.000 A ATOM 31 C LIG 1 4.975 3.988 0.836 0.00 0.00 +0.005 A ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 4 22 BRANCH 1 32 ATOM 32 C LIG 1 -1.929 1.374 -0.961 0.00 0.00 +0.147 C BRANCH 32 34 ATOM 33 C LIG 1 -3.378 0.460 0.924 0.00 0.00 +0.126 A ATOM 34 C LIG 1 -2.572 1.480 0.402 0.00 0.00 +0.012 A ATOM 35 C LIG 1 -2.335 2.620 1.188 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -2.886 2.733 2.466 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -3.680 1.706 2.993 0.00 0.00 +0.058 A ATOM 38 C LIG 1 -3.909 0.561 2.214 0.00 0.00 +0.058 A BRANCH 37 39 ATOM 39 C LIG 1 -4.238 1.817 4.389 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -4.771 3.043 4.649 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -5.230 0.918 4.646 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -3.289 1.608 5.344 0.00 0.00 -0.166 F ENDBRANCH 37 39 BRANCH 33 43 ATOM 43 O LIG 1 -3.542 -0.680 0.184 0.00 0.00 -0.489 OA BRANCH 43 45 ATOM 44 C LIG 1 -5.117 -2.464 0.443 0.00 0.00 +0.051 C ATOM 45 C LIG 1 -4.913 -1.039 -0.057 0.00 0.00 +0.167 C ATOM 46 C LIG 1 -5.156 -0.956 -1.560 0.00 0.00 +0.051 C ENDBRANCH 43 45 ENDBRANCH 33 43 ENDBRANCH 32 34 ENDBRANCH 1 32 TORSDOF 11