REMARK Name = BDB058823 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.060 0.060 1.732 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -2.583 1.320 1.406 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -1.748 2.356 0.985 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -0.374 2.141 0.863 0.00 0.00 +0.049 A ATOM 5 C LIG 1 0.168 0.897 1.191 0.00 0.00 +0.122 A ATOM 6 C LIG 1 -0.676 -0.130 1.633 0.00 0.00 +0.057 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -3.091 -2.243 1.691 0.00 0.00 +0.037 C ATOM 8 C LIG 1 -2.941 -1.011 2.221 0.00 0.00 +0.022 C BRANCH 7 9 ATOM 9 C LIG 1 -4.082 -3.093 2.393 0.00 0.00 +0.333 C ATOM 10 O LIG 1 -5.067 -2.708 2.998 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 -3.782 -4.399 2.319 0.00 0.00 -0.477 OA ATOM 12 H LIG 1 -4.497 -4.829 2.832 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 7 9 BRANCH 7 13 ATOM 13 C LIG 1 -2.389 -2.802 0.477 0.00 0.00 +0.042 C BRANCH 13 14 ATOM 14 C LIG 1 -2.832 -2.189 -0.859 0.00 0.00 +0.005 C BRANCH 14 16 ATOM 15 C LIG 1 -4.768 -3.768 -1.371 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -4.322 -2.327 -1.184 0.00 0.00 -0.003 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 7 13 ENDBRANCH 1 8 BRANCH 2 17 ATOM 17 O LIG 1 -3.918 1.591 1.562 0.00 0.00 -0.487 OA BRANCH 17 18 ATOM 18 C LIG 1 -4.648 1.327 0.357 0.00 0.00 +0.264 C BRANCH 18 19 ATOM 19 C LIG 1 -5.113 2.629 -0.252 0.00 0.00 -0.010 A ATOM 20 C LIG 1 -4.700 3.004 -1.540 0.00 0.00 +0.010 A ATOM 21 C LIG 1 -5.127 4.213 -2.092 0.00 0.00 +0.039 A ATOM 22 C LIG 1 -5.965 5.045 -1.358 0.00 0.00 +0.123 A ATOM 23 F LIG 1 -6.371 6.206 -1.890 0.00 0.00 -0.205 F ATOM 24 C LIG 1 -6.387 4.692 -0.083 0.00 0.00 +0.039 A ATOM 25 C LIG 1 -5.962 3.484 0.471 0.00 0.00 +0.010 A ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 2 17 BRANCH 5 26 ATOM 26 O LIG 1 1.491 0.556 1.133 0.00 0.00 -0.487 OA BRANCH 26 27 ATOM 27 C LIG 1 2.409 1.570 0.735 0.00 0.00 +0.264 C BRANCH 27 28 ATOM 28 C LIG 1 3.797 0.981 0.782 0.00 0.00 -0.010 A ATOM 29 C LIG 1 4.450 0.580 -0.391 0.00 0.00 +0.020 A ATOM 30 C LIG 1 5.746 0.009 -0.359 0.00 0.00 +0.042 A ATOM 31 C LIG 1 6.388 -0.163 0.883 0.00 0.00 +0.075 A ATOM 32 N LIG 1 7.615 -0.695 0.996 0.00 0.00 -0.242 NA ATOM 33 C LIG 1 8.271 -1.095 -0.127 0.00 0.00 +0.148 A ATOM 34 C LIG 1 7.712 -0.959 -1.396 0.00 0.00 +0.078 A ATOM 35 C LIG 1 5.727 0.230 2.037 0.00 0.00 +0.029 A ATOM 36 C LIG 1 6.439 -0.407 -1.517 0.00 0.00 +0.131 A ATOM 37 C LIG 1 4.447 0.792 2.002 0.00 0.00 +0.009 A BRANCH 33 38 ATOM 38 C LIG 1 9.670 -1.682 -0.006 0.00 0.00 +0.434 C ATOM 39 F LIG 1 10.038 -2.010 1.264 0.00 0.00 -0.164 F ATOM 40 F LIG 1 10.632 -0.831 -0.468 0.00 0.00 -0.164 F ATOM 41 F LIG 1 9.819 -2.825 -0.739 0.00 0.00 -0.164 F ENDBRANCH 33 38 BRANCH 36 42 ATOM 42 O LIG 1 5.789 -0.223 -2.713 0.00 0.00 -0.494 OA ATOM 43 C LIG 1 6.410 -0.725 -3.890 0.00 0.00 +0.277 C ENDBRANCH 36 42 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 5 26 TORSDOF 14