REMARK Name = BDB008685 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.043 -0.967 0.159 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.672 -1.072 0.377 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.175 -2.106 1.147 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -1.178 -2.033 1.265 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 -1.561 -0.972 0.570 0.00 0.00 +0.162 A ATOM 6 N LIG 1 0.926 -3.064 1.704 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 2.228 -2.921 1.425 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.454 -0.386 -0.036 0.00 0.00 -0.314 N ATOM 9 N LIG 1 2.805 -1.938 0.694 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.961 -0.527 0.477 0.00 0.00 +0.107 A ATOM 11 N LIG 1 -3.174 0.735 0.044 0.00 0.00 -0.252 NA ATOM 12 C LIG 1 -4.453 1.162 -0.005 0.00 0.00 +0.112 A ATOM 13 C LIG 1 -5.546 0.388 0.355 0.00 0.00 +0.026 A ATOM 14 C LIG 1 -5.334 -0.919 0.803 0.00 0.00 -0.013 A ATOM 15 C LIG 1 -4.002 -1.366 0.868 0.00 0.00 +0.038 A BRANCH 14 16 ATOM 16 C LIG 1 -6.465 -1.843 1.245 0.00 0.00 +0.085 C ATOM 17 C LIG 1 -6.467 -1.992 2.771 0.00 0.00 +0.046 C ATOM 18 C LIG 1 -7.862 -1.418 0.774 0.00 0.00 +0.046 C BRANCH 16 19 ATOM 19 O LIG 1 -6.244 -3.143 0.686 0.00 0.00 -0.385 OA ATOM 20 H LIG 1 -5.932 -3.023 -0.227 0.00 0.00 +0.211 HD ENDBRANCH 16 19 ENDBRANCH 14 16 ENDBRANCH 5 10 BRANCH 1 21 ATOM 21 N LIG 1 2.611 0.080 -0.559 0.00 0.00 -0.324 N ATOM 22 H LIG 1 2.186 0.959 -0.276 0.00 0.00 +0.148 HD BRANCH 21 24 ATOM 23 C LIG 1 4.478 1.635 -0.624 0.00 0.00 +0.028 C ATOM 24 C LIG 1 4.076 0.154 -0.635 0.00 0.00 +0.072 C BRANCH 24 25 ATOM 25 C LIG 1 4.567 -0.478 -1.940 0.00 0.00 +0.009 C ATOM 26 C LIG 1 6.106 -0.592 -2.140 0.00 0.00 +0.005 C ATOM 27 C LIG 1 5.835 -1.907 -2.899 0.00 0.00 +0.001 C ATOM 28 C LIG 1 4.545 -2.030 -2.064 0.00 0.00 +0.005 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 BRANCH 7 29 ATOM 29 C LIG 1 3.141 -3.974 1.999 0.00 0.00 +0.375 C ATOM 30 O LIG 1 2.818 -4.939 2.672 0.00 0.00 -0.242 OA BRANCH 29 31 ATOM 31 O LIG 1 4.447 -3.773 1.703 0.00 0.00 -0.475 OA ATOM 32 H LIG 1 4.900 -4.525 2.136 0.00 0.00 +0.296 HD ENDBRANCH 29 31 ENDBRANCH 7 29 BRANCH 8 33 ATOM 33 C LIG 1 -0.471 0.638 -1.077 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 C LIG 1 -0.075 2.019 -0.599 0.00 0.00 -0.028 A ATOM 35 C LIG 1 0.637 2.860 -1.471 0.00 0.00 +0.006 A ATOM 36 C LIG 1 1.014 4.147 -1.080 0.00 0.00 +0.013 A ATOM 37 C LIG 1 0.678 4.632 0.190 0.00 0.00 +0.055 A ATOM 38 C LIG 1 -0.056 3.807 1.053 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -0.431 2.518 0.662 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 1.058 6.029 0.616 0.00 0.00 +0.417 C ATOM 41 F LIG 1 0.010 6.895 0.546 0.00 0.00 -0.166 F ATOM 42 F LIG 1 2.046 6.576 -0.147 0.00 0.00 -0.166 F ATOM 43 F LIG 1 1.508 6.086 1.900 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 8 33 TORSDOF 11