REMARK Name = BDB027004 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.666 -0.587 0.909 0.00 0.00 +0.186 C ATOM 2 O LIG 1 0.931 0.477 1.479 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 -4.395 1.226 0.309 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -4.188 -0.077 -0.167 0.00 0.00 +0.155 A ATOM 5 F LIG 1 -5.176 -0.787 -0.734 0.00 0.00 -0.203 F ATOM 6 C LIG 1 -2.916 -0.650 -0.066 0.00 0.00 +0.083 A ATOM 7 C LIG 1 -1.830 0.020 0.493 0.00 0.00 +0.013 A ATOM 8 C LIG 1 -0.697 -0.862 0.431 0.00 0.00 +0.044 A ATOM 9 C LIG 1 -1.146 -2.030 -0.166 0.00 0.00 +0.095 A ATOM 10 C LIG 1 -2.041 1.330 0.971 0.00 0.00 +0.011 A ATOM 11 N LIG 1 -2.477 -1.890 -0.457 0.00 0.00 -0.358 N ATOM 12 H LIG 1 -3.066 -2.590 -0.891 0.00 0.00 +0.165 HD ATOM 13 C LIG 1 -3.313 1.917 0.873 0.00 0.00 +0.012 A BRANCH 3 18 ATOM 14 C LIG 1 -9.296 2.037 0.205 0.00 0.00 +0.172 C ATOM 15 N LIG 1 -7.865 2.214 0.191 0.00 0.00 -0.274 N ATOM 16 N LIG 1 -7.353 3.451 0.067 0.00 0.00 -0.179 NA ATOM 17 C LIG 1 -6.033 3.244 0.087 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -5.692 1.877 0.225 0.00 0.00 +0.022 A ATOM 19 C LIG 1 -6.915 1.241 0.297 0.00 0.00 +0.116 A ENDBRANCH 3 18 ENDBRANCH 1 8 BRANCH 1 20 ATOM 20 C LIG 1 1.771 -1.660 0.692 0.00 0.00 +0.156 C BRANCH 20 21 ATOM 21 C LIG 1 1.674 -2.789 1.710 0.00 0.00 -0.023 A ATOM 22 C LIG 1 1.861 -4.118 1.296 0.00 0.00 +0.005 A ATOM 23 C LIG 1 1.781 -5.169 2.211 0.00 0.00 +0.000 A ATOM 24 C LIG 1 1.526 -4.905 3.555 0.00 0.00 +0.000 A ATOM 25 C LIG 1 1.359 -3.591 3.986 0.00 0.00 +0.000 A ATOM 26 C LIG 1 1.440 -2.538 3.073 0.00 0.00 +0.005 A ENDBRANCH 20 21 BRANCH 20 27 ATOM 27 N LIG 1 3.126 -1.052 0.769 0.00 0.00 -0.303 NA ATOM 28 H LIG 1 3.129 -0.439 1.589 0.00 0.00 +0.123 HD BRANCH 27 29 ATOM 29 C LIG 1 3.441 -0.259 -0.424 0.00 0.00 +0.086 C BRANCH 29 30 ATOM 30 C LIG 1 4.817 0.403 -0.273 0.00 0.00 +0.050 C BRANCH 30 31 ATOM 31 C LIG 1 5.179 1.220 -1.491 0.00 0.00 -0.046 A ATOM 32 C LIG 1 4.754 2.551 -1.603 0.00 0.00 +0.005 A ATOM 33 C LIG 1 5.073 3.301 -2.737 0.00 0.00 +0.019 A ATOM 34 C LIG 1 5.816 2.727 -3.773 0.00 0.00 +0.052 A ATOM 35 C LIG 1 6.238 1.399 -3.669 0.00 0.00 +0.019 A ATOM 36 C LIG 1 5.919 0.648 -2.534 0.00 0.00 +0.005 A BRANCH 34 37 ATOM 37 C LIG 1 6.143 3.497 -4.937 0.00 0.00 +0.099 C ATOM 38 N LIG 1 6.407 4.118 -5.881 0.00 0.00 -0.191 NA ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 20 27 ENDBRANCH 1 20 TORSDOF 9