REMARK Name = BDB050729 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.487 2.236 0.621 0.00 0.00 +0.075 A ATOM 2 C LIG 1 0.526 2.875 -0.612 0.00 0.00 +0.170 A ATOM 3 F LIG 1 -0.593 3.068 -1.325 0.00 0.00 -0.202 F ATOM 4 C LIG 1 1.744 3.311 -1.114 0.00 0.00 +0.159 A ATOM 5 F LIG 1 1.799 3.915 -2.309 0.00 0.00 -0.202 F ATOM 6 C LIG 1 2.922 3.126 -0.391 0.00 0.00 +0.045 A ATOM 7 C LIG 1 2.894 2.498 0.864 0.00 0.00 -0.038 A ATOM 8 C LIG 1 1.659 2.070 1.374 0.00 0.00 +0.020 A ENDROOT BRANCH 1 10 ATOM 9 O LIG 1 -1.155 2.358 2.225 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -0.788 1.789 1.199 0.00 0.00 +0.250 C ATOM 11 N LIG 1 -1.472 0.726 0.615 0.00 0.00 -0.295 N ATOM 12 C LIG 1 -2.838 0.470 1.082 0.00 0.00 +0.123 C ATOM 13 C LIG 1 -3.266 -0.998 0.907 0.00 0.00 +0.103 C ATOM 14 N LIG 1 -3.021 -1.566 -0.437 0.00 0.00 -0.295 NA ATOM 15 C LIG 1 -1.602 -1.353 -0.784 0.00 0.00 +0.103 C ATOM 16 C LIG 1 -1.109 0.103 -0.665 0.00 0.00 +0.123 C BRANCH 14 17 ATOM 17 C LIG 1 -3.913 -1.004 -1.466 0.00 0.00 +0.119 C BRANCH 17 18 ATOM 18 C LIG 1 -5.366 -1.385 -1.275 0.00 0.00 -0.033 A ATOM 19 C LIG 1 -6.354 -0.396 -1.158 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -7.694 -0.750 -0.994 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -8.062 -2.093 -0.948 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -7.091 -3.085 -1.066 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.750 -2.733 -1.231 0.00 0.00 +0.005 A ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 1 10 BRANCH 7 24 ATOM 24 C LIG 1 4.166 2.318 1.663 0.00 0.00 +0.093 C BRANCH 24 25 ATOM 25 C LIG 1 5.206 1.479 0.932 0.00 0.00 +0.074 A ATOM 26 C LIG 1 5.131 -0.005 0.967 0.00 0.00 +0.011 A ATOM 27 C LIG 1 6.095 -0.707 0.246 0.00 0.00 +0.050 A ATOM 28 C LIG 1 6.091 -2.107 0.219 0.00 0.00 +0.014 A ATOM 29 C LIG 1 5.114 -2.810 0.922 0.00 0.00 +0.001 A ATOM 30 C LIG 1 4.149 -2.115 1.650 0.00 0.00 +0.001 A ATOM 31 C LIG 1 7.128 0.040 -0.491 0.00 0.00 +0.272 A ATOM 32 O LIG 1 7.995 -0.536 -1.138 0.00 0.00 -0.266 OA ATOM 33 N LIG 1 7.059 1.408 -0.406 0.00 0.00 -0.242 N ATOM 34 H LIG 1 7.765 1.940 -0.907 0.00 0.00 +0.192 HD ATOM 35 C LIG 1 4.155 -0.717 1.675 0.00 0.00 +0.010 A ATOM 36 N LIG 1 6.127 2.124 0.276 0.00 0.00 -0.175 NA ENDBRANCH 24 25 ENDBRANCH 7 24 TORSDOF 5