REMARK Name = BDB010081 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.791 -1.867 -0.658 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.950 -0.850 -0.232 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.248 -0.978 -0.905 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.076 -2.104 -1.689 0.00 0.00 +0.184 A ATOM 5 N LIG 1 1.023 -2.620 -2.486 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 2.171 -1.931 -2.429 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.422 -0.817 -1.703 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.463 -0.302 -0.913 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.171 -2.631 -1.538 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -5.047 -5.083 1.325 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -4.729 -3.704 0.829 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -3.451 -3.407 0.334 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -3.145 -2.131 -0.162 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -4.153 -1.160 -0.199 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -5.432 -1.450 0.280 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.718 -2.716 0.791 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 3.322 -2.420 -3.268 0.00 0.00 +0.375 C ATOM 18 O LIG 1 4.425 -1.904 -3.359 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 3.043 -3.544 -3.968 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 3.871 -3.740 -4.451 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 1.691 0.850 -0.160 0.00 0.00 -0.321 N ATOM 22 H LIG 1 0.948 1.519 -0.336 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 3.019 1.464 -0.283 0.00 0.00 +0.099 C ATOM 24 C LIG 1 2.922 2.938 0.133 0.00 0.00 +0.033 C BRANCH 23 25 ATOM 25 C LIG 1 4.024 0.726 0.591 0.00 0.00 -0.027 A ATOM 26 C LIG 1 3.850 0.616 1.982 0.00 0.00 +0.007 A ATOM 27 C LIG 1 4.782 -0.069 2.765 0.00 0.00 +0.020 A ATOM 28 C LIG 1 5.892 -0.658 2.164 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 7.037 -1.505 3.129 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 6.076 -0.571 0.787 0.00 0.00 +0.020 A ATOM 31 C LIG 1 5.145 0.116 0.004 0.00 0.00 +0.007 A ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 32 ATOM 32 C LIG 1 -1.211 0.077 0.863 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 -1.450 1.509 0.429 0.00 0.00 -0.028 A ATOM 34 C LIG 1 -1.260 2.527 1.377 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -1.462 3.869 1.043 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -1.876 4.226 -0.246 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -2.072 3.213 -1.195 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -1.871 1.871 -0.860 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -2.071 5.677 -0.617 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -2.469 6.447 0.433 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -3.008 5.859 -1.589 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -0.927 6.245 -1.087 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 9