REMARK Name = BDB050409 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.265 0.044 -1.101 0.00 0.00 +0.112 A ATOM 2 C LIG 1 -0.850 -0.777 -1.035 0.00 0.00 +0.038 A ATOM 3 C LIG 1 -1.043 -1.387 -2.312 0.00 0.00 +0.010 A ATOM 4 C LIG 1 -0.036 -0.905 -3.146 0.00 0.00 +0.049 A ATOM 5 C LIG 1 0.080 -1.273 -4.493 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -0.849 -2.189 -4.990 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -1.842 -2.727 -4.178 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -0.748 -2.676 -6.639 0.00 0.00 -0.083 Cl ATOM 9 C LIG 1 -1.943 -2.340 -2.836 0.00 0.00 +0.012 A ATOM 10 N LIG 1 0.740 -0.059 -2.392 0.00 0.00 -0.350 N ATOM 11 H LIG 1 1.505 0.491 -2.757 0.00 0.00 +0.166 HD ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -1.748 -0.965 0.227 0.00 0.00 +0.079 A ATOM 13 N LIG 1 -3.116 -0.811 0.284 0.00 0.00 -0.325 N ATOM 14 C LIG 1 -3.499 -1.012 1.584 0.00 0.00 +0.200 A ATOM 15 N LIG 1 -2.475 -1.275 2.358 0.00 0.00 -0.235 NA ATOM 16 C LIG 1 -1.370 -1.244 1.531 0.00 0.00 +0.097 A BRANCH 16 17 ATOM 17 C LIG 1 -0.052 -1.597 2.037 0.00 0.00 +0.003 A ATOM 18 C LIG 1 0.307 -1.209 3.337 0.00 0.00 +0.013 A ATOM 19 C LIG 1 1.537 -1.587 3.878 0.00 0.00 +0.039 A ATOM 20 C LIG 1 2.416 -2.347 3.117 0.00 0.00 +0.123 A ATOM 21 F LIG 1 3.601 -2.701 3.629 0.00 0.00 -0.205 F ATOM 22 C LIG 1 2.079 -2.753 1.832 0.00 0.00 +0.039 A ATOM 23 C LIG 1 0.840 -2.389 1.297 0.00 0.00 +0.013 A ENDBRANCH 16 17 BRANCH 13 24 ATOM 24 C LIG 1 -4.026 -0.331 -0.750 0.00 0.00 +0.158 C BRANCH 24 25 ATOM 25 C LIG 1 -3.593 0.958 -1.411 0.00 0.00 -0.028 A ATOM 26 C LIG 1 -3.147 2.058 -0.660 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -2.737 3.234 -1.294 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -2.788 3.327 -2.681 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 -2.267 4.768 -3.463 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -3.254 2.258 -3.441 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -3.661 1.081 -2.809 0.00 0.00 +0.007 A ENDBRANCH 24 25 ENDBRANCH 13 24 ENDBRANCH 2 12 BRANCH 1 33 ATOM 32 O LIG 1 0.096 1.657 0.620 0.00 0.00 -0.269 OA ATOM 33 C LIG 1 0.789 1.007 -0.153 0.00 0.00 +0.261 C ATOM 34 N LIG 1 2.153 1.188 -0.254 0.00 0.00 -0.306 N ATOM 35 H LIG 1 2.704 0.431 -0.630 0.00 0.00 +0.149 HD BRANCH 34 36 ATOM 36 C LIG 1 2.832 2.213 0.501 0.00 0.00 +0.140 C BRANCH 36 37 ATOM 37 C LIG 1 3.361 1.708 1.816 0.00 0.00 -0.027 A ATOM 38 C LIG 1 2.638 1.932 2.998 0.00 0.00 +0.046 A ATOM 39 C LIG 1 3.146 1.498 4.218 0.00 0.00 +0.159 A ATOM 40 F LIG 1 2.450 1.726 5.340 0.00 0.00 -0.202 F ATOM 41 C LIG 1 4.359 0.823 4.275 0.00 0.00 +0.158 A ATOM 42 F LIG 1 4.843 0.403 5.452 0.00 0.00 -0.202 F ATOM 43 C LIG 1 5.078 0.571 3.112 0.00 0.00 +0.041 A ATOM 44 C LIG 1 4.580 1.012 1.883 0.00 0.00 +0.008 A ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 1 33 TORSDOF 7