REMARK Name = BDB005359 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.737 -0.393 -1.033 0.00 0.00 +0.147 A ATOM 2 N LIG 1 -0.933 0.350 -0.153 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.345 0.157 -0.580 0.00 0.00 +0.077 A ATOM 4 C LIG 1 1.726 0.609 -0.299 0.00 0.00 +0.161 C ATOM 5 N LIG 1 2.447 -0.107 -1.396 0.00 0.00 -0.250 N ATOM 6 C LIG 1 1.587 -0.878 -2.223 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.836 -1.504 -3.238 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.277 -0.680 -1.650 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -0.993 -1.061 -1.910 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.851 0.009 -1.598 0.00 0.00 +0.074 A ATOM 11 C LIG 1 4.617 -1.049 -2.116 0.00 0.00 +0.163 A ATOM 12 F LIG 1 4.058 -2.252 -2.319 0.00 0.00 -0.202 F ATOM 13 C LIG 1 5.992 -0.911 -2.316 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 6.928 -2.221 -2.930 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 6.633 0.283 -1.994 0.00 0.00 +0.023 A ATOM 16 C LIG 1 5.896 1.335 -1.456 0.00 0.00 +0.003 A ATOM 17 C LIG 1 4.519 1.196 -1.253 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 1 19 ATOM 18 C LIG 1 -4.046 0.609 -1.166 0.00 0.00 +0.225 A ATOM 19 C LIG 1 -3.198 -0.486 -1.001 0.00 0.00 +0.079 A ATOM 20 C LIG 1 -3.795 -1.746 -0.864 0.00 0.00 +0.023 A ATOM 21 C LIG 1 -5.188 -1.876 -0.855 0.00 0.00 -0.015 A ATOM 22 C LIG 1 -5.934 -0.708 -0.975 0.00 0.00 +0.119 A ATOM 23 N LIG 1 -5.398 0.523 -1.124 0.00 0.00 -0.220 NA BRANCH 18 25 ATOM 24 C LIG 1 -4.407 2.853 -1.741 0.00 0.00 +0.279 C ATOM 25 O LIG 1 -3.470 1.853 -1.352 0.00 0.00 -0.479 OA ENDBRANCH 18 25 BRANCH 21 26 ATOM 26 C LIG 1 -5.848 -3.221 -0.689 0.00 0.00 +0.155 C BRANCH 26 27 ATOM 27 C LIG 1 -6.789 -3.549 -1.771 0.00 0.00 +0.067 C ATOM 28 N LIG 1 -7.553 -3.807 -2.606 0.00 0.00 -0.196 NA ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 1 19 BRANCH 4 29 ATOM 29 C LIG 1 2.249 0.213 1.071 0.00 0.00 -0.021 A ATOM 30 C LIG 1 2.305 -1.133 1.477 0.00 0.00 +0.007 A ATOM 31 C LIG 1 2.805 -1.482 2.735 0.00 0.00 +0.019 A ATOM 32 C LIG 1 3.260 -0.491 3.607 0.00 0.00 +0.052 A ATOM 33 C LIG 1 3.217 0.849 3.214 0.00 0.00 +0.019 A ATOM 34 C LIG 1 2.718 1.198 1.956 0.00 0.00 +0.007 A BRANCH 32 35 ATOM 35 C LIG 1 3.770 -0.846 4.899 0.00 0.00 +0.099 C ATOM 36 N LIG 1 4.179 -1.125 5.949 0.00 0.00 -0.191 NA ENDBRANCH 32 35 ENDBRANCH 4 29 BRANCH 2 37 ATOM 37 C LIG 1 -1.399 1.128 0.991 0.00 0.00 +0.083 C ATOM 38 C LIG 1 -0.875 2.563 0.990 0.00 0.00 +0.030 C ATOM 39 C LIG 1 -1.137 0.420 2.320 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 8