REMARK Name = BDB042206 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.076 0.175 -2.652 0.00 0.00 +0.064 A ATOM 2 C LIG 1 -0.112 -0.051 -1.955 0.00 0.00 +0.102 A ATOM 3 N LIG 1 -1.001 0.966 -1.740 0.00 0.00 -0.253 NA ATOM 4 C LIG 1 -0.733 2.175 -2.286 0.00 0.00 +0.111 A ATOM 5 C LIG 1 0.405 2.456 -3.019 0.00 0.00 +0.020 A ATOM 6 C LIG 1 1.330 1.437 -3.202 0.00 0.00 +0.017 A ENDROOT BRANCH 1 12 ATOM 7 N LIG 1 5.866 -0.564 -1.052 0.00 0.00 -0.295 NA ATOM 8 C LIG 1 5.342 -1.944 -1.244 0.00 0.00 +0.071 C ATOM 9 C LIG 1 6.379 -3.016 -1.575 0.00 0.00 +0.026 C ATOM 10 C LIG 1 4.140 -2.010 -2.219 0.00 0.00 +0.126 C ATOM 11 N LIG 1 3.210 -0.890 -2.052 0.00 0.00 -0.295 N ATOM 12 C LIG 1 2.079 -0.880 -2.869 0.00 0.00 +0.249 C ATOM 13 O LIG 1 1.907 -1.653 -3.808 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 3.322 -0.163 -0.785 0.00 0.00 +0.123 C ATOM 15 C LIG 1 4.777 0.257 -0.456 0.00 0.00 +0.103 C BRANCH 7 16 ATOM 16 C LIG 1 6.386 0.101 -2.272 0.00 0.00 +0.105 C BRANCH 16 22 ATOM 17 C LIG 1 11.750 -0.559 -4.414 0.00 0.00 +0.025 C ATOM 18 C LIG 1 10.518 -0.046 -3.670 0.00 0.00 +0.065 C ATOM 19 N LIG 1 9.460 0.266 -4.650 0.00 0.00 -0.311 NA ATOM 20 H LIG 1 9.274 -0.580 -5.192 0.00 0.00 +0.122 HD ATOM 21 C LIG 1 8.216 0.642 -3.957 0.00 0.00 +0.101 C ATOM 22 C LIG 1 7.754 -0.377 -2.865 0.00 0.00 +0.085 C ATOM 23 N LIG 1 8.828 -0.698 -1.881 0.00 0.00 -0.287 NA ATOM 24 C LIG 1 10.052 -1.086 -2.615 0.00 0.00 +0.103 C BRANCH 23 25 ATOM 25 C LIG 1 9.070 0.395 -0.911 0.00 0.00 +0.181 C BRANCH 25 26 ATOM 26 C LIG 1 10.129 0.024 0.158 0.00 0.00 +0.234 C ATOM 27 N LIG 1 10.945 1.069 0.592 0.00 0.00 -0.268 N ATOM 28 C LIG 1 11.979 0.978 1.498 0.00 0.00 +0.057 A ATOM 29 C LIG 1 12.523 2.173 1.750 0.00 0.00 +0.048 A ATOM 30 N LIG 1 13.563 2.321 2.623 0.00 0.00 -0.324 N ATOM 31 H LIG 1 13.957 3.232 2.822 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 14.124 1.260 3.299 0.00 0.00 +0.253 A ATOM 33 C LIG 1 13.550 -0.097 2.996 0.00 0.00 +0.023 A ATOM 34 O LIG 1 15.033 1.427 4.105 0.00 0.00 -0.268 OA ATOM 35 C LIG 1 11.864 3.288 0.996 0.00 0.00 +0.023 C ATOM 36 C LIG 1 12.848 4.025 0.082 0.00 0.00 +0.019 C ATOM 37 C LIG 1 11.164 4.273 1.936 0.00 0.00 +0.019 C ATOM 38 C LIG 1 12.504 -0.192 2.148 0.00 0.00 +0.034 A ATOM 39 C LIG 1 10.829 2.482 0.163 0.00 0.00 +0.126 C ATOM 40 O LIG 1 10.215 -1.125 0.596 0.00 0.00 -0.274 OA BRANCH 33 41 ATOM 41 C LIG 1 14.153 -1.276 3.703 0.00 0.00 +0.075 C BRANCH 41 42 ATOM 42 C LIG 1 15.363 -1.838 2.987 0.00 0.00 -0.043 A ATOM 43 C LIG 1 16.651 -1.367 3.289 0.00 0.00 +0.007 A ATOM 44 C LIG 1 17.764 -1.871 2.616 0.00 0.00 +0.038 A ATOM 45 C LIG 1 17.591 -2.844 1.640 0.00 0.00 +0.123 A ATOM 46 F LIG 1 18.660 -3.330 0.994 0.00 0.00 -0.205 F ATOM 47 C LIG 1 16.325 -3.320 1.321 0.00 0.00 +0.038 A ATOM 48 C LIG 1 15.210 -2.817 1.992 0.00 0.00 +0.007 A ENDBRANCH 41 42 ENDBRANCH 33 41 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 16 22 ENDBRANCH 7 16 ENDBRANCH 1 12 BRANCH 2 49 ATOM 49 C LIG 1 -0.479 -1.347 -1.354 0.00 0.00 +0.102 A ATOM 50 C LIG 1 -1.755 -1.908 -1.437 0.00 0.00 +0.064 A ATOM 51 C LIG 1 -2.008 -3.145 -0.830 0.00 0.00 +0.017 A ATOM 52 C LIG 1 -0.992 -3.783 -0.133 0.00 0.00 +0.020 A ATOM 53 C LIG 1 0.239 -3.157 -0.062 0.00 0.00 +0.111 A ATOM 54 N LIG 1 0.511 -1.962 -0.637 0.00 0.00 -0.253 NA BRANCH 50 55 ATOM 55 C LIG 1 -2.860 -1.266 -2.170 0.00 0.00 +0.249 C ATOM 56 N LIG 1 -3.882 -0.687 -1.423 0.00 0.00 -0.295 N ATOM 57 C LIG 1 -3.819 -0.452 0.022 0.00 0.00 +0.126 C ATOM 58 C LIG 1 -4.588 0.810 0.498 0.00 0.00 +0.071 C ATOM 59 C LIG 1 -3.766 2.073 0.221 0.00 0.00 +0.026 C ATOM 60 N LIG 1 -5.912 1.000 -0.114 0.00 0.00 -0.295 NA ATOM 61 C LIG 1 -6.258 0.053 -1.172 0.00 0.00 +0.103 C ATOM 62 C LIG 1 -5.068 -0.194 -2.121 0.00 0.00 +0.123 C ATOM 63 O LIG 1 -2.866 -1.350 -3.394 0.00 0.00 -0.270 OA BRANCH 60 64 ATOM 64 C LIG 1 -6.989 1.408 0.788 0.00 0.00 +0.105 C BRANCH 64 65 ATOM 65 C LIG 1 -7.915 0.334 1.461 0.00 0.00 +0.085 C ATOM 66 N LIG 1 -8.879 0.898 2.450 0.00 0.00 -0.287 NA ATOM 67 C LIG 1 -8.189 1.447 3.638 0.00 0.00 +0.103 C ATOM 68 C LIG 1 -6.916 0.650 4.050 0.00 0.00 +0.065 C ATOM 69 C LIG 1 -6.688 0.726 5.558 0.00 0.00 +0.025 C ATOM 70 N LIG 1 -6.996 -0.760 3.632 0.00 0.00 -0.311 NA ATOM 71 H LIG 1 -7.853 -1.139 4.036 0.00 0.00 +0.122 HD ATOM 72 C LIG 1 -7.151 -0.839 2.161 0.00 0.00 +0.101 C BRANCH 66 73 ATOM 73 C LIG 1 -9.846 1.865 1.906 0.00 0.00 +0.181 C BRANCH 73 74 ATOM 74 C LIG 1 -10.808 1.222 0.895 0.00 0.00 +0.234 C ATOM 75 N LIG 1 -11.757 0.343 1.408 0.00 0.00 -0.268 N ATOM 76 C LIG 1 -12.810 -0.223 0.727 0.00 0.00 +0.057 A ATOM 77 C LIG 1 -13.552 -1.001 1.522 0.00 0.00 +0.048 A ATOM 78 N LIG 1 -14.668 -1.641 1.064 0.00 0.00 -0.324 N ATOM 79 H LIG 1 -15.221 -2.232 1.673 0.00 0.00 +0.169 HD ATOM 80 C LIG 1 -15.112 -1.527 -0.235 0.00 0.00 +0.253 A ATOM 81 C LIG 1 -14.302 -0.631 -1.134 0.00 0.00 +0.023 A ATOM 82 O LIG 1 -16.106 -2.130 -0.625 0.00 0.00 -0.268 OA ATOM 83 C LIG 1 -13.037 -1.064 2.928 0.00 0.00 +0.023 C ATOM 84 C LIG 1 -14.036 -0.475 3.929 0.00 0.00 +0.019 C ATOM 85 C LIG 1 -12.649 -2.490 3.333 0.00 0.00 +0.019 C ATOM 86 C LIG 1 -13.190 -0.040 -0.647 0.00 0.00 +0.034 A ATOM 87 C LIG 1 -11.780 -0.158 2.803 0.00 0.00 +0.126 C ATOM 88 O LIG 1 -10.723 1.535 -0.295 0.00 0.00 -0.274 OA BRANCH 81 89 ATOM 89 C LIG 1 -14.766 -0.481 -2.554 0.00 0.00 +0.075 C BRANCH 89 90 ATOM 90 C LIG 1 -15.831 0.583 -2.718 0.00 0.00 -0.043 A ATOM 91 C LIG 1 -17.191 0.239 -2.678 0.00 0.00 +0.007 A ATOM 92 C LIG 1 -18.172 1.223 -2.808 0.00 0.00 +0.038 A ATOM 93 C LIG 1 -17.795 2.550 -2.972 0.00 0.00 +0.123 A ATOM 94 F LIG 1 -18.737 3.495 -3.095 0.00 0.00 -0.205 F ATOM 95 C LIG 1 -16.454 2.913 -3.007 0.00 0.00 +0.038 A ATOM 96 C LIG 1 -15.471 1.931 -2.879 0.00 0.00 +0.007 A ENDBRANCH 89 90 ENDBRANCH 81 89 ENDBRANCH 73 74 ENDBRANCH 66 73 ENDBRANCH 64 65 ENDBRANCH 60 64 ENDBRANCH 50 55 ENDBRANCH 2 49 TORSDOF 15