REMARK Name = BDB011968 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.547 0.843 0.632 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -0.201 1.343 1.099 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -0.109 2.462 1.619 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 0.904 0.508 0.913 0.00 0.00 -0.264 N ATOM 5 C LIG 1 0.850 -0.875 0.465 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.004 -1.416 -0.545 0.00 0.00 +0.059 A ATOM 7 C LIG 1 0.301 -2.716 -1.027 0.00 0.00 +0.037 A ATOM 8 C LIG 1 1.272 -3.550 -0.456 0.00 0.00 +0.057 A ATOM 9 C LIG 1 1.992 -3.065 0.624 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -1.111 -0.734 -1.173 0.00 0.00 -0.263 N ATOM 11 C LIG 1 -2.030 -1.313 -2.067 0.00 0.00 +0.251 C ATOM 12 O LIG 1 -2.415 -0.739 -3.086 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 1.783 -1.758 1.062 0.00 0.00 +0.026 A ATOM 14 C LIG 1 -1.394 0.653 -0.870 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -2.678 -2.605 -1.714 0.00 0.00 +0.040 A ATOM 16 C LIG 1 -3.019 -2.908 -0.397 0.00 0.00 +0.033 A ATOM 17 C LIG 1 -3.635 -4.122 -0.156 0.00 0.00 +0.111 A ATOM 18 N LIG 1 -3.922 -5.022 -1.121 0.00 0.00 -0.263 NA ATOM 19 C LIG 1 -3.610 -4.684 -2.392 0.00 0.00 +0.111 A ATOM 20 C LIG 1 -3.001 -3.494 -2.739 0.00 0.00 +0.033 A ENDBRANCH 11 15 BRANCH 1 22 ATOM 21 C LIG 1 -3.929 1.447 0.931 0.00 0.00 +0.230 C ATOM 22 N LIG 1 -2.596 1.790 0.974 0.00 0.00 -0.301 N ATOM 23 H LIG 1 -2.376 2.784 1.047 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 -4.301 0.297 0.713 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 -4.876 2.630 1.247 0.00 0.00 +0.137 C ATOM 26 C LIG 1 -6.298 2.304 0.795 0.00 0.00 +0.034 C BRANCH 25 28 ATOM 27 C LIG 1 -4.904 5.070 1.147 0.00 0.00 +0.101 C ATOM 28 N LIG 1 -4.333 3.848 0.596 0.00 0.00 -0.309 NA ATOM 29 H LIG 1 -4.536 3.803 -0.405 0.00 0.00 +0.122 HD ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 1 22 BRANCH 8 30 ATOM 30 C LIG 1 1.547 -4.928 -1.006 0.00 0.00 +0.417 C ATOM 31 F LIG 1 1.662 -5.869 -0.028 0.00 0.00 -0.166 F ATOM 32 F LIG 1 2.708 -4.980 -1.714 0.00 0.00 -0.166 F ATOM 33 F LIG 1 0.575 -5.379 -1.846 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 4 34 ATOM 34 C LIG 1 2.182 1.072 1.417 0.00 0.00 +0.150 C BRANCH 34 35 ATOM 35 C LIG 1 3.443 0.806 0.595 0.00 0.00 -0.016 A ATOM 36 C LIG 1 4.626 0.274 1.218 0.00 0.00 +0.005 A ATOM 37 C LIG 1 5.724 -0.028 0.379 0.00 0.00 +0.071 A ATOM 38 C LIG 1 6.881 -0.571 0.921 0.00 0.00 +0.028 A ATOM 39 C LIG 1 7.012 -0.820 2.285 0.00 0.00 +0.002 A ATOM 40 C LIG 1 5.963 -0.514 3.134 0.00 0.00 +0.001 A ATOM 41 N LIG 1 5.714 0.185 -0.938 0.00 0.00 -0.255 NA ATOM 42 C LIG 1 4.616 0.752 -1.476 0.00 0.00 +0.115 A ATOM 43 C LIG 1 4.788 0.028 2.609 0.00 0.00 +0.010 A ATOM 44 C LIG 1 3.462 1.119 -0.786 0.00 0.00 -0.021 A BRANCH 44 45 ATOM 45 C LIG 1 2.331 1.785 -1.539 0.00 0.00 +0.021 C ATOM 46 C LIG 1 1.866 3.174 -1.163 0.00 0.00 +0.009 C ATOM 47 C LIG 1 2.615 2.969 -2.440 0.00 0.00 +0.009 C ENDBRANCH 44 45 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 8