REMARK Name = BDB022527 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.750 1.103 0.107 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.354 -0.152 -0.412 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.056 -0.338 -0.892 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.882 0.709 -0.860 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.483 1.948 -0.332 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.816 2.145 0.143 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.242 3.012 2.430 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -5.105 3.259 1.547 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -3.814 3.014 2.224 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -3.197 1.614 2.000 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -3.085 1.256 0.563 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -3.871 2.131 -0.346 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -5.231 2.465 0.303 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 2.251 0.512 -1.360 0.00 0.00 +0.018 A ATOM 15 C LIG 1 2.503 0.132 -2.686 0.00 0.00 +0.131 A ATOM 16 F LIG 1 1.485 -0.050 -3.542 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.799 -0.051 -3.161 0.00 0.00 +0.039 A ATOM 18 C LIG 1 4.883 0.141 -2.307 0.00 0.00 +0.008 A ATOM 19 C LIG 1 4.675 0.514 -0.972 0.00 0.00 -0.033 A ATOM 20 C LIG 1 3.359 0.703 -0.513 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 5.856 0.728 -0.039 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.714 -0.468 0.069 0.00 0.00 -0.294 NA ATOM 23 C LIG 1 6.043 -1.538 0.814 0.00 0.00 +0.105 C BRANCH 22 24 ATOM 24 C LIG 1 8.057 -0.249 0.666 0.00 0.00 +0.108 C ATOM 25 C LIG 1 8.855 0.839 -0.066 0.00 0.00 +0.181 C ATOM 26 O LIG 1 8.577 1.800 0.992 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 8.100 0.727 1.849 0.00 0.00 +0.181 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 14 BRANCH 2 28 ATOM 28 N LIG 1 -2.347 -1.156 -0.391 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -3.224 -0.802 -0.012 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -2.227 -2.475 -0.743 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -1.226 -3.059 -1.138 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -3.487 -3.244 -0.525 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -4.724 -3.025 -1.267 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -5.797 -3.797 -0.998 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -5.730 -4.855 0.041 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -6.705 -5.546 0.304 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -4.519 -4.995 0.669 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -4.463 -5.731 1.364 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -3.419 -4.220 0.395 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -4.759 -1.974 -2.331 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -4.739 -0.729 -1.792 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -5.892 -2.040 -3.081 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.721 -2.064 -3.195 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 8