REMARK Name = BDB005457 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.505 0.102 -0.000 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.350 -0.619 0.340 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.670 0.277 0.265 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.131 0.361 0.486 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.324 1.838 0.292 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.121 2.507 -0.068 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.927 3.689 -0.301 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.115 1.475 -0.053 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.223 1.386 -0.215 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.588 2.485 0.470 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.627 1.905 1.218 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -4.430 0.748 1.872 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.867 2.537 1.359 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -7.121 1.802 2.286 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.099 3.772 0.764 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.082 4.375 0.031 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -3.842 3.738 -0.110 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.936 -0.458 -0.512 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.787 -0.286 -1.901 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.538 -1.047 -2.801 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.450 -1.984 -2.324 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -5.375 -2.920 -3.432 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -4.618 -2.166 -0.955 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.865 -1.409 -0.054 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.252 -1.434 -0.959 0.00 0.00 +0.131 A ATOM 26 C LIG 1 2.865 -0.441 -0.049 0.00 0.00 +0.059 A ATOM 27 C LIG 1 3.829 0.078 0.830 0.00 0.00 +0.021 A ATOM 28 C LIG 1 5.144 -0.417 0.847 0.00 0.00 -0.019 A ATOM 29 C LIG 1 5.488 -1.442 -0.046 0.00 0.00 +0.010 A ATOM 30 C LIG 1 4.547 -1.952 -0.942 0.00 0.00 +0.047 A BRANCH 25 32 ATOM 31 C LIG 1 2.393 -1.210 -3.072 0.00 0.00 +0.277 C ATOM 32 O LIG 1 2.361 -1.963 -1.857 0.00 0.00 -0.494 OA ENDBRANCH 25 32 BRANCH 28 33 ATOM 33 C LIG 1 6.162 0.184 1.790 0.00 0.00 +0.141 C ATOM 34 C LIG 1 6.998 1.255 1.099 0.00 0.00 +0.043 C BRANCH 33 35 ATOM 35 O LIG 1 7.023 -0.842 2.283 0.00 0.00 -0.387 OA ATOM 36 H LIG 1 7.636 -0.421 2.909 0.00 0.00 +0.210 HD ENDBRANCH 33 35 ENDBRANCH 28 33 ENDBRANCH 1 26 BRANCH 2 37 ATOM 37 C LIG 1 0.310 -2.006 0.795 0.00 0.00 +0.083 C ATOM 38 C LIG 1 -0.366 -2.941 -0.205 0.00 0.00 +0.030 C ATOM 39 C LIG 1 -0.307 -2.145 2.188 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7