REMARK Name = BDB008339 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.787 -1.310 -0.379 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -2.371 -1.673 0.985 0.00 0.00 +0.105 C ATOM 3 C LIG 1 -0.936 -2.215 0.954 0.00 0.00 +0.026 C ATOM 4 C LIG 1 0.081 -1.268 0.259 0.00 0.00 -0.024 C ATOM 5 C LIG 1 0.345 0.001 1.124 0.00 0.00 +0.026 C ATOM 6 C LIG 1 1.675 -0.054 1.873 0.00 0.00 +0.108 C ATOM 7 N LIG 1 2.789 -0.200 0.938 0.00 0.00 -0.300 N ATOM 8 C LIG 1 3.950 0.537 1.147 0.00 0.00 +0.230 C ATOM 9 O LIG 1 4.081 1.300 2.108 0.00 0.00 -0.274 OA ATOM 10 C LIG 1 2.608 -1.141 -0.164 0.00 0.00 +0.108 C ATOM 11 C LIG 1 1.403 -2.055 0.045 0.00 0.00 +0.026 C ATOM 12 C LIG 1 -0.509 -0.858 -1.118 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -1.929 -0.295 -1.005 0.00 0.00 +0.105 C ENDROOT BRANCH 1 18 ATOM 14 C LIG 1 -6.441 -1.799 -0.837 0.00 0.00 +0.127 A ATOM 15 C LIG 1 -6.971 -0.545 -0.486 0.00 0.00 +0.017 A ATOM 16 C LIG 1 -6.071 0.460 -0.075 0.00 0.00 +0.011 A ATOM 17 C LIG 1 -4.692 0.233 -0.045 0.00 0.00 +0.023 A ATOM 18 C LIG 1 -4.164 -1.005 -0.419 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -5.054 -2.013 -0.812 0.00 0.00 +0.069 A BRANCH 15 20 ATOM 20 C LIG 1 -8.483 -0.313 -0.472 0.00 0.00 +0.138 C ATOM 21 N LIG 1 -9.032 -0.631 0.866 0.00 0.00 -0.287 NA ATOM 22 C LIG 1 -9.107 0.487 1.821 0.00 0.00 +0.090 C ATOM 23 C LIG 1 -9.792 1.788 1.331 0.00 0.00 +0.053 C ATOM 24 C LIG 1 -9.457 2.049 -0.094 0.00 0.00 -0.016 A ATOM 25 C LIG 1 -9.660 3.200 -0.897 0.00 0.00 +0.003 A ATOM 26 C LIG 1 -9.178 2.896 -2.174 0.00 0.00 +0.047 A ATOM 27 C LIG 1 -9.222 3.812 -3.232 0.00 0.00 +0.026 A ATOM 28 C LIG 1 -9.772 5.073 -2.978 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -10.261 5.402 -1.716 0.00 0.00 +0.001 A ATOM 30 N LIG 1 -8.700 1.603 -2.138 0.00 0.00 -0.356 N ATOM 31 H LIG 1 -8.281 1.121 -2.922 0.00 0.00 +0.166 HD ATOM 32 C LIG 1 -10.210 4.476 -0.666 0.00 0.00 +0.010 A ATOM 33 C LIG 1 -8.873 1.080 -0.884 0.00 0.00 +0.042 A BRANCH 21 34 ATOM 34 C LIG 1 -10.144 -1.578 0.893 0.00 0.00 +0.122 C BRANCH 34 35 ATOM 35 C LIG 1 -11.583 -1.131 0.581 0.00 0.00 +0.177 C ATOM 36 F LIG 1 -12.408 -2.177 0.902 0.00 0.00 -0.244 F ATOM 37 C LIG 1 -11.859 -0.784 -0.869 0.00 0.00 +0.045 C ENDBRANCH 34 35 ENDBRANCH 21 34 ENDBRANCH 15 20 BRANCH 14 39 ATOM 38 C LIG 1 -7.017 -4.081 -0.814 0.00 0.00 +0.277 C ATOM 39 O LIG 1 -7.326 -2.761 -1.256 0.00 0.00 -0.495 OA ENDBRANCH 14 39 ENDBRANCH 1 18 BRANCH 8 40 ATOM 40 C LIG 1 5.098 0.384 0.131 0.00 0.00 +0.181 C BRANCH 40 41 ATOM 41 N LIG 1 5.926 -0.800 0.448 0.00 0.00 -0.285 NA ATOM 42 C LIG 1 6.894 -1.068 -0.653 0.00 0.00 +0.120 C ATOM 43 C LIG 1 8.239 -0.690 -0.133 0.00 0.00 -0.025 A ATOM 44 C LIG 1 8.143 -0.395 1.218 0.00 0.00 -0.011 A ATOM 45 C LIG 1 9.270 -0.034 1.918 0.00 0.00 +0.116 A ATOM 46 N LIG 1 10.484 0.049 1.327 0.00 0.00 -0.250 NA ATOM 47 C LIG 1 10.547 -0.260 -0.008 0.00 0.00 +0.126 A ATOM 48 C LIG 1 9.456 -0.639 -0.781 0.00 0.00 +0.038 A ATOM 49 C LIG 1 6.738 -0.563 1.681 0.00 0.00 +0.122 C BRANCH 47 50 ATOM 50 C LIG 1 11.909 -0.187 -0.632 0.00 0.00 +0.263 C ATOM 51 N LIG 1 12.885 0.340 0.184 0.00 0.00 -0.299 N ATOM 52 H LIG 1 12.621 0.455 1.167 0.00 0.00 +0.150 HD ATOM 53 O LIG 1 12.118 -0.589 -1.770 0.00 0.00 -0.269 OA BRANCH 51 54 ATOM 54 C LIG 1 14.296 0.283 -0.151 0.00 0.00 +0.160 C ATOM 55 C LIG 1 15.117 0.636 1.095 0.00 0.00 +0.240 C ATOM 56 O LIG 1 14.665 0.579 2.237 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 16.420 1.010 0.875 0.00 0.00 -0.255 N ATOM 58 H LIG 1 16.955 1.248 1.700 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 16.970 1.407 -0.316 0.00 0.00 +0.219 C ATOM 60 O LIG 1 18.081 1.929 -0.351 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 16.157 1.136 -1.559 0.00 0.00 +0.098 C ATOM 62 C LIG 1 14.668 1.252 -1.272 0.00 0.00 +0.041 C ENDBRANCH 51 54 ENDBRANCH 47 50 ENDBRANCH 40 41 ENDBRANCH 8 40 TORSDOF 9