REMARK Name = BDB043519 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.191 0.667 0.973 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.450 1.459 1.900 0.00 0.00 -0.304 N ATOM 3 H LIG 1 0.427 1.175 2.874 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.035 0.816 -0.237 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.099 -0.426 1.576 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -2.027 -0.930 0.568 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -1.622 -1.466 -0.191 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.221 -0.283 0.328 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -3.633 0.639 1.032 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -3.973 -0.773 -0.924 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -5.388 -0.486 -0.722 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.647 0.470 -0.517 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -6.207 -1.401 -0.136 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -5.928 -2.575 0.048 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -7.355 -0.784 0.223 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -8.412 -1.520 0.887 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -9.523 -0.484 1.121 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -7.950 -2.054 2.248 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -8.965 -2.635 -0.008 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -3.403 -0.055 -2.155 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -3.852 -0.686 -3.455 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -5.072 -0.319 -4.039 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -5.494 -0.915 -5.229 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -4.701 -1.880 -5.846 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -3.487 -2.256 -5.271 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.064 -1.663 -4.080 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -0.295 -1.562 2.239 0.00 0.00 +0.058 C BRANCH 27 29 ATOM 28 C LIG 1 0.925 -2.400 0.131 0.00 0.00 +0.004 C ATOM 29 C LIG 1 0.533 -2.513 1.406 0.00 0.00 -0.032 C ENDBRANCH 27 29 ENDBRANCH 5 27 ENDBRANCH 1 5 BRANCH 2 30 ATOM 30 C LIG 1 1.517 2.393 1.524 0.00 0.00 +0.146 C BRANCH 30 31 ATOM 31 C LIG 1 2.808 1.687 1.936 0.00 0.00 +0.231 C ATOM 32 O LIG 1 2.870 1.046 2.998 0.00 0.00 -0.289 OA BRANCH 31 33 ATOM 33 C LIG 1 3.982 1.762 0.978 0.00 0.00 +0.381 C ATOM 34 F LIG 1 3.911 2.865 0.174 0.00 0.00 -0.187 F ATOM 35 F LIG 1 5.148 1.929 1.687 0.00 0.00 -0.187 F BRANCH 33 36 ATOM 36 C LIG 1 4.050 0.463 0.158 0.00 0.00 +0.290 C ATOM 37 N LIG 1 4.637 -0.606 0.821 0.00 0.00 -0.309 N ATOM 38 H LIG 1 4.944 -0.480 1.783 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 3.598 0.362 -0.981 0.00 0.00 -0.269 OA BRANCH 37 40 ATOM 40 C LIG 1 4.750 -1.924 0.224 0.00 0.00 +0.119 C BRANCH 40 41 ATOM 41 C LIG 1 6.017 -2.066 -0.641 0.00 0.00 +0.103 C BRANCH 41 42 ATOM 42 N LIG 1 6.196 -3.414 -1.210 0.00 0.00 -0.297 NA ATOM 43 C LIG 1 6.377 -4.443 -0.161 0.00 0.00 +0.112 C ATOM 44 C LIG 1 7.183 -5.651 -0.662 0.00 0.00 +0.175 C ATOM 45 O LIG 1 8.524 -5.298 -1.027 0.00 0.00 -0.377 OA ATOM 46 C LIG 1 8.633 -3.966 -1.547 0.00 0.00 +0.175 C ATOM 47 C LIG 1 7.326 -3.449 -2.168 0.00 0.00 +0.112 C ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 33 36 ENDBRANCH 31 33 ENDBRANCH 30 31 BRANCH 30 48 ATOM 48 C LIG 1 1.336 3.699 2.311 0.00 0.00 +0.033 C BRANCH 48 49 ATOM 49 C LIG 1 2.189 4.881 1.813 0.00 0.00 -0.009 C ATOM 50 C LIG 1 2.081 6.067 2.782 0.00 0.00 +0.003 C ATOM 51 C LIG 1 3.022 7.210 2.392 0.00 0.00 +0.000 C ATOM 52 C LIG 1 3.286 7.300 0.889 0.00 0.00 +0.000 C ATOM 53 C LIG 1 2.105 6.786 0.080 0.00 0.00 +0.000 C ATOM 54 C LIG 1 1.791 5.319 0.388 0.00 0.00 +0.003 C ENDBRANCH 48 49 ENDBRANCH 30 48 ENDBRANCH 2 30 TORSDOF 19