REMARK Name = BDB038513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.526 -2.204 -0.519 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -1.226 -1.905 -0.350 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -0.816 -0.626 -0.523 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -1.705 0.384 -0.869 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -3.058 0.081 -1.052 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -3.456 -1.248 -0.895 0.00 0.00 +0.052 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.554 -0.375 -0.323 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.210 0.846 -0.359 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.785 1.973 -0.537 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.630 0.566 -0.107 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.689 1.455 -0.055 0.00 0.00 +0.019 A ATOM 12 C LIG 1 4.967 0.938 0.195 0.00 0.00 -0.021 A ATOM 13 C LIG 1 5.125 -0.455 0.406 0.00 0.00 +0.018 A ATOM 14 C LIG 1 4.036 -1.347 0.352 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.784 -0.804 0.087 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.455 -1.481 -0.038 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 4.215 -2.826 0.564 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.420 -3.300 1.564 0.00 0.00 -0.166 F ATOM 19 F LIG 1 5.484 -3.187 0.894 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.890 -3.550 -0.541 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.156 1.865 0.283 0.00 0.00 +0.195 C BRANCH 21 22 ATOM 22 O LIG 1 7.253 1.299 -0.433 0.00 0.00 -0.372 OA BRANCH 22 23 ATOM 23 C LIG 1 8.453 2.088 -0.333 0.00 0.00 +0.119 C ATOM 24 C LIG 1 9.430 1.669 0.728 0.00 0.00 +0.034 C ATOM 25 C LIG 1 9.713 1.366 -0.715 0.00 0.00 +0.034 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 26 ATOM 26 C LIG 1 -4.040 1.131 -1.383 0.00 0.00 -0.007 A ATOM 27 C LIG 1 -5.148 1.425 -0.551 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -6.087 2.395 -0.946 0.00 0.00 +0.031 A ATOM 29 C LIG 1 -5.923 3.100 -2.141 0.00 0.00 +0.052 A ATOM 30 C LIG 1 -4.821 2.834 -2.954 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -3.892 1.858 -2.580 0.00 0.00 +0.010 A BRANCH 27 32 ATOM 32 C LIG 1 -5.369 0.740 0.721 0.00 0.00 +0.164 A ATOM 33 N LIG 1 -4.616 0.882 1.860 0.00 0.00 -0.317 N ATOM 34 C LIG 1 -3.497 1.756 2.091 0.00 0.00 +0.152 C ATOM 35 C LIG 1 -5.151 0.032 2.780 0.00 0.00 +0.225 A ATOM 36 N LIG 1 -6.181 -0.589 2.257 0.00 0.00 -0.138 NA ATOM 37 N LIG 1 -6.330 -0.131 0.969 0.00 0.00 -0.129 NA ENDBRANCH 27 32 BRANCH 29 38 ATOM 38 C LIG 1 -6.880 4.095 -2.527 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -7.646 4.910 -2.837 0.00 0.00 -0.191 NA ENDBRANCH 29 38 ENDBRANCH 5 26 BRANCH 1 40 ATOM 40 N LIG 1 -2.870 -3.540 -0.317 0.00 0.00 -0.329 N ATOM 41 H LIG 1 -2.012 -3.992 -0.007 0.00 0.00 +0.147 HD BRANCH 40 43 ATOM 42 C LIG 1 -4.126 -5.246 0.879 0.00 0.00 +0.024 C ATOM 43 C LIG 1 -3.983 -3.757 0.606 0.00 0.00 +0.099 C ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 10