REMARK Name = BDB006553 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.123 2.664 -1.397 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.391 1.366 -1.427 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.835 0.125 -0.872 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.160 -0.826 -1.110 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.036 -2.155 -0.667 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.126 -2.521 0.018 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.143 -1.596 0.250 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -1.181 -0.184 -1.793 0.00 0.00 -0.339 N ATOM 9 C LIG 1 2.000 -0.267 -0.177 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -0.851 1.142 -2.003 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.747 2.101 -2.712 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 3.359 -2.050 0.979 0.00 0.00 +0.245 C ATOM 13 N LIG 1 4.536 -1.411 0.650 0.00 0.00 -0.305 N ATOM 14 H LIG 1 4.553 -0.805 -0.157 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 3.289 -2.966 1.789 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 5.806 -1.793 1.249 0.00 0.00 +0.103 C ATOM 17 C LIG 1 6.331 -3.104 0.652 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 6.808 -0.666 1.091 0.00 0.00 +0.008 A ATOM 19 C LIG 1 7.263 0.029 2.216 0.00 0.00 +0.129 A ATOM 20 F LIG 1 6.825 -0.306 3.437 0.00 0.00 -0.205 F ATOM 21 C LIG 1 8.175 1.077 2.108 0.00 0.00 +0.051 A ATOM 22 C LIG 1 8.666 1.459 0.853 0.00 0.00 +0.058 A ATOM 23 C LIG 1 8.210 0.776 -0.285 0.00 0.00 +0.013 A ATOM 24 C LIG 1 7.294 -0.275 -0.168 0.00 0.00 +0.009 A BRANCH 22 25 ATOM 25 C LIG 1 9.635 2.606 0.719 0.00 0.00 +0.418 C ATOM 26 F LIG 1 9.014 3.767 0.370 0.00 0.00 -0.166 F ATOM 27 F LIG 1 10.317 2.874 1.868 0.00 0.00 -0.166 F ATOM 28 F LIG 1 10.584 2.387 -0.235 0.00 0.00 -0.166 F ENDBRANCH 22 25 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 29 ATOM 29 C LIG 1 -2.404 -0.838 -2.264 0.00 0.00 +0.157 C BRANCH 29 30 ATOM 30 C LIG 1 -3.615 -0.493 -1.432 0.00 0.00 -0.028 A ATOM 31 C LIG 1 -4.777 -0.009 -2.050 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -5.918 0.283 -1.296 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -5.932 0.087 0.092 0.00 0.00 -0.017 A ATOM 34 C LIG 1 -4.772 -0.402 0.707 0.00 0.00 +0.009 A ATOM 35 C LIG 1 -3.630 -0.695 -0.044 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 -7.125 0.412 0.887 0.00 0.00 -0.004 A ATOM 37 C LIG 1 -8.305 -0.361 0.879 0.00 0.00 +0.067 A ATOM 38 C LIG 1 -9.418 0.041 1.640 0.00 0.00 +0.015 A ATOM 39 C LIG 1 -9.370 1.201 2.412 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -8.211 1.968 2.434 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -7.103 1.578 1.680 0.00 0.00 +0.009 A BRANCH 37 42 ATOM 42 C LIG 1 -8.394 -1.631 0.111 0.00 0.00 +0.337 C ATOM 43 O LIG 1 -7.506 -2.428 -0.119 0.00 0.00 -0.245 OA BRANCH 42 44 ATOM 44 O LIG 1 -9.642 -1.839 -0.354 0.00 0.00 -0.477 OA ATOM 45 H LIG 1 -9.563 -2.685 -0.842 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 37 42 ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 8 29 TORSDOF 9