REMARK Name = BDB026063 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.338 -0.612 0.525 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.609 0.526 0.110 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.778 0.456 -0.069 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.483 -0.743 0.151 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.737 -1.858 0.563 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.346 -3.034 0.782 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.644 -1.802 0.748 0.00 0.00 +0.064 A ENDROOT BRANCH 1 13 ATOM 8 C LIG 1 -7.018 -2.617 0.394 0.00 0.00 +0.105 C ATOM 9 N LIG 1 -5.592 -2.714 0.075 0.00 0.00 -0.301 NA ATOM 10 C LIG 1 -4.883 -1.471 0.423 0.00 0.00 +0.078 C ATOM 11 C LIG 1 -4.501 -1.606 1.890 0.00 0.00 +0.026 C ATOM 12 C LIG 1 -3.231 -0.772 2.055 0.00 0.00 +0.110 C ATOM 13 N LIG 1 -2.734 -0.493 0.692 0.00 0.00 -0.327 N ATOM 14 C LIG 1 -4.334 -3.108 2.103 0.00 0.00 +0.022 C ATOM 15 C LIG 1 -3.520 -1.287 -0.276 0.00 0.00 +0.124 C ATOM 16 C LIG 1 -4.948 -3.772 0.873 0.00 0.00 +0.085 C ENDBRANCH 1 13 BRANCH 4 17 ATOM 17 C LIG 1 2.939 -0.814 -0.044 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.797 -1.487 0.802 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.139 -1.559 0.647 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.683 -0.935 -0.410 0.00 0.00 +0.218 A ATOM 21 N LIG 1 4.937 -0.258 -1.296 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 3.600 -0.212 -1.096 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.062 -1.021 -0.612 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.826 -1.301 0.613 0.00 0.00 +0.136 C ATOM 25 C LIG 1 9.316 -1.463 0.278 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.829 -0.321 -0.427 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.114 -0.150 -1.662 0.00 0.00 +0.179 C ATOM 28 C LIG 1 7.613 0.076 -1.421 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.374 1.695 -0.095 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.364 1.530 0.081 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -0.938 2.942 -0.464 0.00 0.00 +0.250 C ATOM 32 O LIG 1 0.214 3.300 -0.669 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.047 3.934 -0.551 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -3.094 3.901 -1.567 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -4.042 4.861 -1.565 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -4.028 5.938 -0.545 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -4.894 6.802 -0.524 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -2.993 5.893 0.354 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -2.970 6.641 1.039 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -2.019 4.925 0.354 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -3.065 2.821 -2.603 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -3.372 1.616 -2.061 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -1.857 2.702 -3.202 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -3.970 3.034 -3.594 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6