REMARK Name = BDB042243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.414 2.009 3.309 0.00 0.00 +0.193 C ATOM 2 O LIG 1 -0.414 3.146 3.779 0.00 0.00 -0.287 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.671 1.209 3.315 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -2.683 1.574 4.208 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -3.905 0.894 4.201 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -4.139 -0.154 3.306 0.00 0.00 +0.121 A ATOM 7 C LIG 1 -3.127 -0.524 2.425 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -1.904 0.163 2.416 0.00 0.00 +0.015 A BRANCH 6 9 ATOM 9 O LIG 1 -5.386 -0.701 3.393 0.00 0.00 -0.489 OA BRANCH 9 10 ATOM 10 C LIG 1 -5.763 -1.780 2.527 0.00 0.00 +0.261 C BRANCH 10 11 ATOM 11 C LIG 1 -6.290 -1.268 1.171 0.00 0.00 +0.170 C ATOM 12 O LIG 1 -5.200 -1.301 0.225 0.00 0.00 -0.371 OA ATOM 13 C LIG 1 -5.607 -1.519 -1.130 0.00 0.00 +0.175 C ATOM 14 C LIG 1 -7.014 -0.984 -1.415 0.00 0.00 +0.112 C ATOM 15 N LIG 1 -8.042 -1.693 -0.621 0.00 0.00 -0.296 NA ATOM 16 C LIG 1 -7.489 -2.119 0.687 0.00 0.00 +0.119 C BRANCH 15 17 ATOM 17 C LIG 1 -9.269 -0.882 -0.479 0.00 0.00 +0.104 C BRANCH 17 18 ATOM 18 C LIG 1 -10.011 -0.578 -1.825 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -11.206 0.320 -1.646 0.00 0.00 -0.287 NA ATOM 20 C LIG 1 -11.896 0.455 -2.955 0.00 0.00 +0.103 C ATOM 21 C LIG 1 -12.297 -0.911 -3.567 0.00 0.00 +0.065 C ATOM 22 C LIG 1 -13.001 -0.713 -4.907 0.00 0.00 +0.025 C ATOM 23 N LIG 1 -11.124 -1.773 -3.769 0.00 0.00 -0.311 NA ATOM 24 H LIG 1 -11.424 -2.688 -4.104 0.00 0.00 +0.122 HD ATOM 25 C LIG 1 -10.404 -1.931 -2.498 0.00 0.00 +0.101 C BRANCH 19 26 ATOM 26 C LIG 1 -10.786 1.647 -1.115 0.00 0.00 +0.181 C BRANCH 26 27 ATOM 27 C LIG 1 -11.802 2.774 -1.305 0.00 0.00 +0.234 C ATOM 28 N LIG 1 -12.935 2.883 -0.520 0.00 0.00 -0.268 N ATOM 29 C LIG 1 -13.518 2.087 0.437 0.00 0.00 +0.057 A ATOM 30 C LIG 1 -14.665 2.627 0.874 0.00 0.00 +0.048 A ATOM 31 N LIG 1 -15.462 2.003 1.791 0.00 0.00 -0.324 N ATOM 32 H LIG 1 -16.333 2.421 2.095 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 -15.172 0.763 2.310 0.00 0.00 +0.253 A ATOM 34 C LIG 1 -13.892 0.140 1.838 0.00 0.00 +0.023 A ATOM 35 O LIG 1 -15.925 0.210 3.107 0.00 0.00 -0.268 OA ATOM 36 C LIG 1 -14.983 3.950 0.241 0.00 0.00 +0.023 C ATOM 37 C LIG 1 -16.321 3.932 -0.504 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -14.954 5.085 1.268 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -13.113 0.812 0.963 0.00 0.00 +0.034 A ATOM 40 C LIG 1 -13.801 4.062 -0.747 0.00 0.00 +0.126 C ATOM 41 O LIG 1 -11.576 3.617 -2.187 0.00 0.00 -0.274 OA BRANCH 34 42 ATOM 42 C LIG 1 -13.539 -1.210 2.395 0.00 0.00 +0.075 C BRANCH 42 43 ATOM 43 C LIG 1 -14.054 -2.342 1.533 0.00 0.00 -0.043 A ATOM 44 C LIG 1 -13.279 -2.832 0.470 0.00 0.00 +0.007 A ATOM 45 C LIG 1 -13.764 -3.852 -0.349 0.00 0.00 +0.038 A ATOM 46 C LIG 1 -15.027 -4.379 -0.108 0.00 0.00 +0.123 A ATOM 47 F LIG 1 -15.495 -5.354 -0.899 0.00 0.00 -0.205 F ATOM 48 C LIG 1 -15.813 -3.905 0.935 0.00 0.00 +0.038 A ATOM 49 C LIG 1 -15.329 -2.884 1.755 0.00 0.00 +0.007 A ENDBRANCH 42 43 ENDBRANCH 34 42 ENDBRANCH 26 27 ENDBRANCH 19 26 ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 1 3 BRANCH 1 53 ATOM 50 C LIG 1 3.179 0.609 1.483 0.00 0.00 +0.121 A ATOM 51 C LIG 1 2.730 1.907 1.251 0.00 0.00 +0.046 A ATOM 52 C LIG 1 1.568 2.358 1.876 0.00 0.00 +0.015 A ATOM 53 C LIG 1 0.840 1.498 2.705 0.00 0.00 +0.022 A ATOM 54 C LIG 1 1.302 0.200 2.951 0.00 0.00 +0.015 A ATOM 55 C LIG 1 2.469 -0.247 2.325 0.00 0.00 +0.046 A BRANCH 50 56 ATOM 56 O LIG 1 4.258 0.108 0.816 0.00 0.00 -0.489 OA BRANCH 56 57 ATOM 57 C LIG 1 5.508 0.658 1.272 0.00 0.00 +0.261 C BRANCH 57 60 ATOM 58 N LIG 1 8.511 2.026 -0.731 0.00 0.00 -0.296 NA ATOM 59 C LIG 1 7.772 1.335 0.329 0.00 0.00 +0.119 C ATOM 60 C LIG 1 6.240 1.329 0.097 0.00 0.00 +0.170 C ATOM 61 O LIG 1 5.714 2.661 -0.066 0.00 0.00 -0.371 OA ATOM 62 C LIG 1 6.596 3.560 -0.750 0.00 0.00 +0.175 C ATOM 63 C LIG 1 7.668 2.855 -1.592 0.00 0.00 +0.112 C BRANCH 58 64 ATOM 64 C LIG 1 9.637 1.345 -1.370 0.00 0.00 +0.104 C BRANCH 64 70 ATOM 65 C LIG 1 8.220 -3.222 -2.289 0.00 0.00 +0.025 C ATOM 66 C LIG 1 9.073 -2.505 -3.340 0.00 0.00 +0.065 C ATOM 67 N LIG 1 8.369 -1.333 -3.888 0.00 0.00 -0.311 NA ATOM 68 H LIG 1 8.969 -0.986 -4.643 0.00 0.00 +0.122 HD ATOM 69 C LIG 1 8.303 -0.232 -2.902 0.00 0.00 +0.101 C ATOM 70 C LIG 1 9.492 -0.122 -1.899 0.00 0.00 +0.085 C ATOM 71 N LIG 1 10.713 -0.692 -2.539 0.00 0.00 -0.287 NA ATOM 72 C LIG 1 10.493 -2.141 -2.812 0.00 0.00 +0.103 C BRANCH 71 73 ATOM 73 C LIG 1 11.966 -0.489 -1.771 0.00 0.00 +0.181 C BRANCH 73 74 ATOM 74 C LIG 1 13.215 -0.973 -2.533 0.00 0.00 +0.234 C ATOM 75 N LIG 1 14.291 -1.457 -1.804 0.00 0.00 -0.268 N ATOM 76 C LIG 1 14.645 -1.372 -0.480 0.00 0.00 +0.057 A ATOM 77 C LIG 1 15.715 -2.135 -0.223 0.00 0.00 +0.048 A ATOM 78 N LIG 1 16.248 -2.236 1.030 0.00 0.00 -0.324 N ATOM 79 H LIG 1 17.030 -2.852 1.218 0.00 0.00 +0.169 HD ATOM 80 C LIG 1 15.738 -1.557 2.113 0.00 0.00 +0.253 A ATOM 81 C LIG 1 14.613 -0.602 1.818 0.00 0.00 +0.023 A ATOM 82 O LIG 1 16.184 -1.719 3.243 0.00 0.00 -0.268 OA ATOM 83 C LIG 1 16.235 -2.851 -1.435 0.00 0.00 +0.023 C ATOM 84 C LIG 1 15.982 -4.359 -1.339 0.00 0.00 +0.019 C ATOM 85 C LIG 1 17.717 -2.568 -1.696 0.00 0.00 +0.019 C ATOM 86 C LIG 1 14.099 -0.553 0.569 0.00 0.00 +0.034 A ATOM 87 C LIG 1 15.343 -2.207 -2.524 0.00 0.00 +0.126 C ATOM 88 O LIG 1 13.256 -0.972 -3.769 0.00 0.00 -0.274 OA BRANCH 81 89 ATOM 89 C LIG 1 14.134 0.260 2.954 0.00 0.00 +0.075 C BRANCH 89 90 ATOM 90 C LIG 1 14.922 1.546 3.083 0.00 0.00 -0.043 A ATOM 91 C LIG 1 16.124 1.574 3.808 0.00 0.00 +0.007 A ATOM 92 C LIG 1 16.868 2.752 3.898 0.00 0.00 +0.038 A ATOM 93 C LIG 1 16.412 3.900 3.264 0.00 0.00 +0.123 A ATOM 94 F LIG 1 17.131 5.029 3.345 0.00 0.00 -0.205 F ATOM 95 C LIG 1 15.225 3.895 2.542 0.00 0.00 +0.038 A ATOM 96 C LIG 1 14.480 2.718 2.447 0.00 0.00 +0.007 A ENDBRANCH 89 90 ENDBRANCH 81 89 ENDBRANCH 73 74 ENDBRANCH 71 73 ENDBRANCH 64 70 ENDBRANCH 58 64 ENDBRANCH 57 60 ENDBRANCH 56 57 ENDBRANCH 50 56 ENDBRANCH 1 53 TORSDOF 20