REMARK Name = BDB006556 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.059 -4.319 -2.057 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.076 -2.847 -1.866 0.00 0.00 -0.022 A ATOM 3 C LIG 1 -0.842 -1.992 -1.180 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.330 -0.694 -1.228 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.997 0.389 -0.626 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -2.212 0.145 0.024 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -2.753 -1.141 0.068 0.00 0.00 +0.037 A ATOM 8 N LIG 1 0.868 -0.755 -1.922 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -2.068 -2.215 -0.517 0.00 0.00 +0.023 A ATOM 10 C LIG 1 1.118 -2.054 -2.324 0.00 0.00 +0.020 A ATOM 11 C LIG 1 2.334 -2.446 -3.094 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -4.047 -1.422 0.750 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -4.965 -0.391 0.755 0.00 0.00 -0.305 N ATOM 14 H LIG 1 -4.825 0.347 0.078 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -4.265 -2.527 1.233 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -6.318 -0.589 1.262 0.00 0.00 +0.103 C ATOM 17 C LIG 1 -6.338 -0.736 2.788 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 -7.209 0.561 0.834 0.00 0.00 +0.011 A ATOM 19 C LIG 1 -8.381 0.312 0.105 0.00 0.00 +0.131 A ATOM 20 F LIG 1 -8.715 -0.946 -0.215 0.00 0.00 -0.205 F ATOM 21 C LIG 1 -9.223 1.344 -0.302 0.00 0.00 +0.080 A ATOM 22 C LIG 1 -8.893 2.651 0.025 0.00 0.00 +0.161 A ATOM 23 F LIG 1 -9.697 3.650 -0.364 0.00 0.00 -0.202 F ATOM 24 C LIG 1 -7.739 2.926 0.751 0.00 0.00 +0.159 A ATOM 25 F LIG 1 -7.424 4.190 1.064 0.00 0.00 -0.202 F ATOM 26 C LIG 1 -6.897 1.894 1.158 0.00 0.00 +0.049 A ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 27 ATOM 27 C LIG 1 1.711 0.402 -2.229 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 2.956 0.476 -1.376 0.00 0.00 -0.028 A ATOM 29 C LIG 1 2.902 0.357 0.020 0.00 0.00 +0.006 A ATOM 30 C LIG 1 4.063 0.470 0.791 0.00 0.00 +0.009 A ATOM 31 C LIG 1 5.304 0.718 0.189 0.00 0.00 -0.017 A ATOM 32 C LIG 1 5.356 0.844 -1.205 0.00 0.00 +0.009 A ATOM 33 C LIG 1 4.196 0.731 -1.978 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 6.524 0.821 1.000 0.00 0.00 -0.004 A ATOM 35 C LIG 1 6.881 1.977 1.725 0.00 0.00 +0.067 A ATOM 36 C LIG 1 8.046 1.984 2.514 0.00 0.00 +0.015 A ATOM 37 C LIG 1 8.861 0.855 2.587 0.00 0.00 +0.001 A ATOM 38 C LIG 1 8.522 -0.289 1.873 0.00 0.00 +0.001 A ATOM 39 C LIG 1 7.366 -0.305 1.089 0.00 0.00 +0.009 A BRANCH 35 40 ATOM 40 C LIG 1 6.069 3.219 1.649 0.00 0.00 +0.337 C ATOM 41 O LIG 1 5.452 3.649 0.695 0.00 0.00 -0.245 OA BRANCH 40 42 ATOM 42 O LIG 1 6.072 3.879 2.824 0.00 0.00 -0.477 OA ATOM 43 H LIG 1 5.496 4.654 2.651 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 35 40 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 8