REMARK Name = BDB043988 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.531 1.381 0.356 0.00 0.00 -0.281 N ATOM 2 C LIG 1 -0.419 -0.026 0.668 0.00 0.00 +0.143 C ATOM 3 C LIG 1 0.781 -0.393 -0.144 0.00 0.00 +0.050 C ATOM 4 C LIG 1 1.370 0.637 -0.762 0.00 0.00 +0.099 C ATOM 5 C LIG 1 0.476 1.807 -0.475 0.00 0.00 +0.262 C ATOM 6 O LIG 1 0.638 2.914 -0.963 0.00 0.00 -0.269 OA ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.277 -0.275 2.158 0.00 0.00 -0.022 A ATOM 8 C LIG 1 0.638 0.446 2.945 0.00 0.00 +0.007 A ATOM 9 C LIG 1 0.760 0.195 4.313 0.00 0.00 +0.015 A ATOM 10 C LIG 1 -0.032 -0.783 4.908 0.00 0.00 +0.018 A ATOM 11 BR LIG 1 0.134 -1.126 6.759 0.00 0.00 -0.050 Br ATOM 12 C LIG 1 -0.943 -1.512 4.147 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -1.063 -1.260 2.779 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 14 ATOM 14 C LIG 1 1.147 -1.808 -0.290 0.00 0.00 +0.193 C ATOM 15 O LIG 1 1.557 -2.445 0.674 0.00 0.00 -0.287 OA BRANCH 14 16 ATOM 16 C LIG 1 0.963 -2.473 -1.616 0.00 0.00 +0.022 A ATOM 17 C LIG 1 1.469 -3.772 -1.772 0.00 0.00 +0.012 A ATOM 18 C LIG 1 1.317 -4.453 -2.981 0.00 0.00 +0.001 A ATOM 19 C LIG 1 0.653 -3.844 -4.043 0.00 0.00 +0.000 A ATOM 20 C LIG 1 0.139 -2.556 -3.897 0.00 0.00 +0.001 A ATOM 21 C LIG 1 0.289 -1.872 -2.688 0.00 0.00 +0.012 A ENDBRANCH 14 16 ENDBRANCH 3 14 BRANCH 4 22 ATOM 22 N LIG 1 2.469 0.802 -1.588 0.00 0.00 -0.333 N ATOM 23 H LIG 1 2.436 1.771 -1.926 0.00 0.00 +0.147 HD BRANCH 22 24 ATOM 24 C LIG 1 3.855 0.513 -1.177 0.00 0.00 +0.098 C ATOM 25 C LIG 1 4.258 -0.910 -1.558 0.00 0.00 +0.033 C BRANCH 24 26 ATOM 26 C LIG 1 4.119 0.928 0.262 0.00 0.00 -0.028 A ATOM 27 C LIG 1 4.278 2.293 0.562 0.00 0.00 +0.005 A ATOM 28 C LIG 1 4.505 2.721 1.872 0.00 0.00 +0.000 A ATOM 29 C LIG 1 4.572 1.792 2.906 0.00 0.00 +0.000 A ATOM 30 C LIG 1 4.404 0.437 2.631 0.00 0.00 +0.000 A ATOM 31 C LIG 1 4.174 0.008 1.321 0.00 0.00 +0.005 A ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 4 22 BRANCH 1 32 ATOM 32 C LIG 1 -1.709 2.164 0.673 0.00 0.00 +0.147 C BRANCH 32 34 ATOM 33 C LIG 1 -3.896 1.004 0.053 0.00 0.00 +0.125 A ATOM 34 C LIG 1 -2.849 1.881 -0.282 0.00 0.00 +0.012 A ATOM 35 C LIG 1 -2.841 2.493 -1.547 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -3.860 2.246 -2.465 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -4.904 1.373 -2.141 0.00 0.00 +0.058 A ATOM 38 C LIG 1 -4.916 0.761 -0.875 0.00 0.00 +0.058 A BRANCH 37 39 ATOM 39 C LIG 1 -6.022 1.116 -3.122 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -6.555 -0.133 -3.005 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -5.631 1.230 -4.422 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -7.059 1.982 -2.963 0.00 0.00 -0.166 F ENDBRANCH 37 39 BRANCH 33 44 ATOM 43 C LIG 1 -4.927 -0.357 1.726 0.00 0.00 +0.277 C ATOM 44 O LIG 1 -3.821 0.426 1.292 0.00 0.00 -0.495 OA ENDBRANCH 33 44 ENDBRANCH 32 34 ENDBRANCH 1 32 TORSDOF 10