REMARK Name = BDB022540 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.348 -0.435 0.449 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -1.330 0.913 0.886 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -0.095 1.553 1.010 0.00 0.00 +0.025 A ATOM 4 C LIG 1 1.093 0.877 0.714 0.00 0.00 +0.010 A ATOM 5 C LIG 1 1.084 -0.460 0.287 0.00 0.00 -0.013 A ATOM 6 C LIG 1 -0.156 -1.105 0.158 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.561 1.537 1.167 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -3.021 2.498 0.140 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -2.596 3.953 0.433 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -2.975 4.393 1.791 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -2.542 5.768 2.031 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -2.391 3.477 2.792 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -2.765 1.996 2.558 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 2.341 -1.159 -0.026 0.00 0.00 +0.018 A ATOM 15 C LIG 1 2.691 -2.366 0.595 0.00 0.00 +0.131 A ATOM 16 F LIG 1 1.882 -2.913 1.516 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.883 -3.024 0.299 0.00 0.00 +0.039 A ATOM 18 C LIG 1 4.763 -2.482 -0.636 0.00 0.00 +0.008 A ATOM 19 C LIG 1 4.452 -1.278 -1.279 0.00 0.00 -0.033 A ATOM 20 C LIG 1 3.243 -0.629 -0.967 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 5.402 -0.678 -2.299 0.00 0.00 +0.120 C BRANCH 21 22 ATOM 22 N LIG 1 5.892 0.625 -1.865 0.00 0.00 -0.288 NA ATOM 23 C LIG 1 6.945 1.243 -2.746 0.00 0.00 +0.085 C ATOM 24 C LIG 1 7.406 1.960 -1.441 0.00 0.00 +0.042 C ATOM 25 C LIG 1 8.057 0.316 -3.256 0.00 0.00 +0.178 C ATOM 26 O LIG 1 8.382 -0.731 -2.329 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 8.081 -0.430 -0.958 0.00 0.00 +0.178 C ATOM 28 C LIG 1 6.963 0.608 -0.804 0.00 0.00 +0.085 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 5 14 BRANCH 1 30 ATOM 29 C LIG 1 -2.946 -2.313 0.009 0.00 0.00 +0.250 C ATOM 30 N LIG 1 -2.630 -1.019 0.340 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -3.358 -0.357 0.607 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 -2.188 -3.239 -0.243 0.00 0.00 -0.270 OA BRANCH 29 36 ATOM 33 C LIG 1 -7.020 -3.322 0.225 0.00 0.00 +0.215 A ATOM 34 N LIG 1 -6.131 -3.961 1.011 0.00 0.00 -0.221 NA ATOM 35 C LIG 1 -4.832 -3.599 0.882 0.00 0.00 +0.128 A ATOM 36 C LIG 1 -4.390 -2.607 0.016 0.00 0.00 +0.067 A ATOM 37 C LIG 1 -5.320 -1.973 -0.814 0.00 0.00 +0.073 A ATOM 38 C LIG 1 -6.668 -2.339 -0.688 0.00 0.00 +0.080 A BRANCH 37 39 ATOM 39 C LIG 1 -4.910 -0.939 -1.819 0.00 0.00 +0.418 C ATOM 40 F LIG 1 -3.810 -1.279 -2.538 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -5.882 -0.679 -2.740 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -4.638 0.260 -1.236 0.00 0.00 -0.166 F ENDBRANCH 37 39 BRANCH 33 44 ATOM 43 C LIG 1 -8.643 -4.671 1.234 0.00 0.00 +0.279 C ATOM 44 O LIG 1 -8.361 -3.634 0.299 0.00 0.00 -0.480 OA ENDBRANCH 33 44 ENDBRANCH 29 36 ENDBRANCH 1 30 TORSDOF 8