REMARK Name = BDB042209 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.308 0.713 0.879 0.00 0.00 +0.008 C ATOM 2 C LIG 1 0.650 0.005 -0.210 0.00 0.00 +0.008 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 1.827 0.253 -1.064 0.00 0.00 -0.025 A ATOM 4 C LIG 1 2.731 1.301 -0.837 0.00 0.00 +0.008 A ATOM 5 C LIG 1 3.846 1.478 -1.659 0.00 0.00 +0.013 A ATOM 6 C LIG 1 4.083 0.600 -2.720 0.00 0.00 +0.037 A ATOM 7 C LIG 1 3.173 -0.423 -2.989 0.00 0.00 +0.013 A ATOM 8 C LIG 1 2.060 -0.599 -2.158 0.00 0.00 +0.008 A BRANCH 6 9 ATOM 9 C LIG 1 5.288 0.826 -3.548 0.00 0.00 +0.247 C ATOM 10 N LIG 1 6.158 -0.229 -3.808 0.00 0.00 -0.295 N ATOM 11 C LIG 1 6.146 -1.532 -3.125 0.00 0.00 +0.126 C ATOM 12 C LIG 1 7.570 -2.059 -2.766 0.00 0.00 +0.071 C ATOM 13 C LIG 1 8.134 -3.026 -3.818 0.00 0.00 +0.026 C ATOM 14 N LIG 1 8.554 -0.983 -2.470 0.00 0.00 -0.295 NA ATOM 15 C LIG 1 8.603 0.028 -3.561 0.00 0.00 +0.103 C ATOM 16 C LIG 1 7.393 0.066 -4.523 0.00 0.00 +0.123 C ATOM 17 O LIG 1 5.487 1.975 -3.944 0.00 0.00 -0.270 OA BRANCH 14 18 ATOM 18 C LIG 1 8.241 -0.363 -1.160 0.00 0.00 +0.105 C BRANCH 18 19 ATOM 19 C LIG 1 9.362 0.504 -0.490 0.00 0.00 +0.085 C ATOM 20 N LIG 1 10.661 -0.148 -0.236 0.00 0.00 -0.287 NA ATOM 21 C LIG 1 10.575 -1.242 0.746 0.00 0.00 +0.103 C ATOM 22 C LIG 1 9.570 -0.966 1.906 0.00 0.00 +0.065 C ATOM 23 C LIG 1 10.068 -1.583 3.213 0.00 0.00 +0.025 C ATOM 24 N LIG 1 9.308 0.466 2.102 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 8.650 0.618 2.863 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 8.814 1.092 0.863 0.00 0.00 +0.101 C BRANCH 20 27 ATOM 27 C LIG 1 11.437 -0.493 -1.429 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 12.927 -0.719 -1.099 0.00 0.00 +0.234 C ATOM 29 N LIG 1 13.644 0.368 -0.607 0.00 0.00 -0.268 N ATOM 30 C LIG 1 14.992 0.415 -0.339 0.00 0.00 +0.057 A ATOM 31 C LIG 1 15.365 1.615 0.123 0.00 0.00 +0.048 A ATOM 32 N LIG 1 16.665 1.895 0.435 0.00 0.00 -0.324 N ATOM 33 H LIG 1 16.933 2.799 0.801 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 17.681 0.974 0.291 0.00 0.00 +0.253 A ATOM 35 C LIG 1 17.280 -0.369 -0.257 0.00 0.00 +0.023 A ATOM 36 O LIG 1 18.835 1.243 0.603 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 14.225 2.582 0.228 0.00 0.00 +0.023 C ATOM 38 C LIG 1 14.008 3.063 1.666 0.00 0.00 +0.019 C ATOM 39 C LIG 1 14.406 3.775 -0.717 0.00 0.00 +0.019 C ATOM 40 C LIG 1 15.979 -0.613 -0.520 0.00 0.00 +0.034 A ATOM 41 C LIG 1 13.051 1.678 -0.241 0.00 0.00 +0.126 C ATOM 42 O LIG 1 13.428 -1.827 -1.323 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 18.369 -1.387 -0.440 0.00 0.00 +0.075 C BRANCH 43 44 ATOM 44 C LIG 1 19.094 -1.240 -1.761 0.00 0.00 -0.043 A ATOM 45 C LIG 1 20.322 -0.561 -1.828 0.00 0.00 +0.007 A ATOM 46 C LIG 1 20.981 -0.413 -3.048 0.00 0.00 +0.038 A ATOM 47 C LIG 1 20.411 -0.934 -4.204 0.00 0.00 +0.123 A ATOM 48 F LIG 1 21.044 -0.794 -5.376 0.00 0.00 -0.205 F ATOM 49 C LIG 1 19.193 -1.602 -4.162 0.00 0.00 +0.038 A ATOM 50 C LIG 1 18.532 -1.752 -2.942 0.00 0.00 +0.007 A ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 6 9 ENDBRANCH 2 3 BRANCH 1 54 ATOM 51 C LIG 1 -3.101 -0.076 3.308 0.00 0.00 +0.037 A ATOM 52 C LIG 1 -2.170 -1.093 3.089 0.00 0.00 +0.013 A ATOM 53 C LIG 1 -1.060 -0.849 2.276 0.00 0.00 +0.008 A ATOM 54 C LIG 1 -0.873 0.411 1.694 0.00 0.00 -0.025 A ATOM 55 C LIG 1 -1.794 1.435 1.949 0.00 0.00 +0.008 A ATOM 56 C LIG 1 -2.907 1.195 2.757 0.00 0.00 +0.013 A BRANCH 51 62 ATOM 57 N LIG 1 -8.362 0.046 2.629 0.00 0.00 -0.295 NA ATOM 58 C LIG 1 -7.233 -0.467 1.805 0.00 0.00 +0.071 C ATOM 59 C LIG 1 -7.290 -2.002 1.810 0.00 0.00 +0.026 C ATOM 60 C LIG 1 -5.832 0.044 2.218 0.00 0.00 +0.126 C ATOM 61 N LIG 1 -5.540 -0.119 3.644 0.00 0.00 -0.295 N ATOM 62 C LIG 1 -4.274 -0.337 4.173 0.00 0.00 +0.247 C ATOM 63 O LIG 1 -4.072 -0.720 5.322 0.00 0.00 -0.270 OA ATOM 64 C LIG 1 -6.693 -0.185 4.535 0.00 0.00 +0.123 C ATOM 65 C LIG 1 -7.912 0.549 3.946 0.00 0.00 +0.103 C BRANCH 57 66 ATOM 66 C LIG 1 -9.156 1.050 1.880 0.00 0.00 +0.105 C BRANCH 66 72 ATOM 67 C LIG 1 -14.087 3.400 2.608 0.00 0.00 +0.025 C ATOM 68 C LIG 1 -12.587 3.269 2.881 0.00 0.00 +0.065 C ATOM 69 N LIG 1 -12.360 2.127 3.788 0.00 0.00 -0.311 NA ATOM 70 H LIG 1 -12.988 1.365 3.535 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 -10.979 1.635 3.630 0.00 0.00 +0.101 C ATOM 72 C LIG 1 -10.681 1.089 2.204 0.00 0.00 +0.085 C ATOM 73 N LIG 1 -11.370 1.849 1.111 0.00 0.00 -0.287 NA ATOM 74 C LIG 1 -11.762 3.197 1.562 0.00 0.00 +0.103 C BRANCH 73 75 ATOM 75 C LIG 1 -12.513 1.100 0.545 0.00 0.00 +0.181 C BRANCH 75 76 ATOM 76 C LIG 1 -12.076 -0.137 -0.258 0.00 0.00 +0.234 C ATOM 77 N LIG 1 -12.987 -1.175 -0.403 0.00 0.00 -0.268 N ATOM 78 C LIG 1 -14.341 -1.277 -0.184 0.00 0.00 +0.057 A ATOM 79 C LIG 1 -14.754 -2.543 -0.330 0.00 0.00 +0.048 A ATOM 80 N LIG 1 -16.057 -2.905 -0.142 0.00 0.00 -0.324 N ATOM 81 H LIG 1 -16.346 -3.872 -0.222 0.00 0.00 +0.169 HD ATOM 82 C LIG 1 -17.041 -2.005 0.200 0.00 0.00 +0.253 A ATOM 83 C LIG 1 -16.611 -0.566 0.286 0.00 0.00 +0.023 A ATOM 84 O LIG 1 -18.194 -2.360 0.414 0.00 0.00 -0.268 OA ATOM 85 C LIG 1 -13.643 -3.488 -0.687 0.00 0.00 +0.023 C ATOM 86 C LIG 1 -13.930 -4.283 -1.962 0.00 0.00 +0.019 C ATOM 87 C LIG 1 -13.322 -4.430 0.477 0.00 0.00 +0.019 C ATOM 88 C LIG 1 -15.309 -0.254 0.106 0.00 0.00 +0.034 A ATOM 89 C LIG 1 -12.494 -2.473 -0.910 0.00 0.00 +0.126 C ATOM 90 O LIG 1 -10.938 -0.240 -0.732 0.00 0.00 -0.274 OA BRANCH 83 91 ATOM 91 C LIG 1 -17.675 0.453 0.586 0.00 0.00 +0.075 C BRANCH 91 92 ATOM 92 C LIG 1 -18.360 0.978 -0.657 0.00 0.00 -0.043 A ATOM 93 C LIG 1 -19.481 0.316 -1.182 0.00 0.00 +0.007 A ATOM 94 C LIG 1 -20.105 0.789 -2.337 0.00 0.00 +0.038 A ATOM 95 C LIG 1 -19.607 1.920 -2.970 0.00 0.00 +0.123 A ATOM 96 F LIG 1 -20.206 2.374 -4.079 0.00 0.00 -0.205 F ATOM 97 C LIG 1 -18.493 2.587 -2.473 0.00 0.00 +0.038 A ATOM 98 C LIG 1 -17.866 2.115 -1.318 0.00 0.00 +0.007 A ENDBRANCH 91 92 ENDBRANCH 83 91 ENDBRANCH 75 76 ENDBRANCH 73 75 ENDBRANCH 66 72 ENDBRANCH 57 66 ENDBRANCH 51 62 ENDBRANCH 1 54 TORSDOF 16