REMARK Name = BDB005831 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.706 -1.352 0.032 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.539 -0.818 0.319 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.484 -1.806 0.089 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -0.738 -2.838 -0.485 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -1.354 -3.999 -0.948 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -2.722 -4.044 -0.784 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -3.467 -3.074 -0.196 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -2.866 -1.948 0.277 0.00 0.00 +0.099 A ATOM 9 N LIG 1 0.597 -2.548 -0.488 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 3.004 -1.290 -1.864 0.00 0.00 +0.029 C ATOM 11 C LIG 1 2.675 -0.215 -0.822 0.00 0.00 +0.091 C ATOM 12 N LIG 1 1.862 -0.698 0.331 0.00 0.00 -0.292 N ATOM 13 C LIG 1 2.632 -1.309 1.462 0.00 0.00 +0.091 C ATOM 14 C LIG 1 2.419 -0.444 2.710 0.00 0.00 +0.029 C ATOM 15 C LIG 1 4.144 -1.474 1.187 0.00 0.00 +0.130 C ATOM 16 N LIG 1 4.774 -0.299 0.586 0.00 0.00 -0.298 N ATOM 17 C LIG 1 6.121 -0.069 0.830 0.00 0.00 +0.225 C ATOM 18 O LIG 1 6.827 -0.835 1.474 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 3.949 0.503 -0.318 0.00 0.00 +0.130 C BRANCH 17 20 ATOM 20 C LIG 1 6.722 1.142 0.238 0.00 0.00 +0.150 C ATOM 21 C LIG 1 7.596 1.992 1.084 0.00 0.00 +0.261 C ATOM 22 F LIG 1 8.746 2.551 0.576 0.00 0.00 -0.205 F ATOM 23 F LIG 1 7.806 1.764 2.423 0.00 0.00 -0.205 F ATOM 24 C LIG 1 6.286 2.535 0.656 0.00 0.00 +0.095 C ENDBRANCH 17 20 ENDBRANCH 1 12 BRANCH 6 25 ATOM 25 C LIG 1 -3.480 -5.218 -1.248 0.00 0.00 +0.201 A ATOM 26 N LIG 1 -4.804 -5.260 -1.052 0.00 0.00 -0.270 N ATOM 27 H LIG 1 -5.371 -4.561 -0.602 0.00 0.00 +0.174 HD ATOM 28 C LIG 1 -5.235 -6.421 -1.561 0.00 0.00 +0.440 A ATOM 29 O LIG 1 -6.388 -6.819 -1.570 0.00 0.00 -0.221 OA ATOM 30 O LIG 1 -4.153 -7.095 -2.077 0.00 0.00 -0.295 OA ATOM 31 N LIG 1 -3.010 -6.261 -1.848 0.00 0.00 -0.053 NA ENDBRANCH 6 25 BRANCH 8 32 ATOM 32 C LIG 1 -3.745 -1.028 0.978 0.00 0.00 +0.022 A ATOM 33 C LIG 1 -4.798 -0.377 0.321 0.00 0.00 +0.033 A ATOM 34 C LIG 1 -5.635 0.480 1.029 0.00 0.00 +0.060 A ATOM 35 CL LIG 1 -6.910 1.306 0.233 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -5.406 0.658 2.384 0.00 0.00 +0.130 A ATOM 37 N LIG 1 -4.414 0.035 3.064 0.00 0.00 -0.261 NA ATOM 38 C LIG 1 -3.626 -0.804 2.351 0.00 0.00 +0.120 A ENDBRANCH 8 32 BRANCH 2 39 ATOM 39 C LIG 1 -0.753 0.547 0.771 0.00 0.00 +0.128 C BRANCH 39 40 ATOM 40 C LIG 1 -0.705 1.611 -0.347 0.00 0.00 +0.009 C ATOM 41 C LIG 1 -0.463 2.998 0.283 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -0.923 4.121 -0.638 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -2.442 4.065 -0.870 0.00 0.00 -0.014 C ATOM 44 C LIG 1 -2.803 4.759 -2.183 0.00 0.00 +0.007 C ATOM 45 C LIG 1 -2.990 2.627 -0.823 0.00 0.00 +0.003 C ATOM 46 C LIG 1 -1.949 1.601 -1.257 0.00 0.00 +0.005 C ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 6