REMARK Name = BDB055219 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.653 -0.241 -0.492 0.00 0.00 -0.308 N ATOM 2 H LIG 1 1.850 0.490 -1.169 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.496 -0.161 0.249 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.084 -1.094 0.938 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.173 1.228 0.238 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -1.612 1.081 0.423 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -1.934 0.855 1.356 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -2.426 0.772 -0.642 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -2.016 0.741 -1.802 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -3.868 0.400 -0.265 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -4.727 0.849 -1.351 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.449 0.632 -2.300 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -5.508 1.956 -1.225 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -5.739 2.530 -0.172 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -5.964 2.311 -2.448 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -6.885 3.424 -2.591 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -7.146 3.523 -4.102 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -6.264 4.746 -2.120 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -8.212 3.127 -1.880 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -3.930 -1.119 -0.055 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -5.234 -1.571 0.560 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -5.405 -1.560 1.952 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -6.619 -1.958 2.518 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -7.670 -2.369 1.700 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.511 -2.382 0.316 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.299 -1.983 -0.252 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 0.479 2.130 1.300 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 0.079 1.821 2.708 0.00 0.00 +0.038 A ATOM 29 N LIG 1 0.355 0.633 3.346 0.00 0.00 -0.348 N ATOM 30 H LIG 1 0.842 -0.166 2.961 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -0.184 0.704 4.599 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -0.781 1.855 4.801 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -0.616 2.562 3.640 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 2.383 -1.499 -0.692 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 1.726 -2.261 -1.865 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 2.385 -3.596 -2.269 0.00 0.00 -0.009 C ATOM 37 C LIG 1 2.474 -4.588 -1.098 0.00 0.00 +0.003 C ATOM 38 C LIG 1 3.063 -5.931 -1.532 0.00 0.00 +0.000 C ATOM 39 C LIG 1 2.299 -6.535 -2.705 0.00 0.00 +0.000 C ATOM 40 C LIG 1 2.207 -5.560 -3.873 0.00 0.00 +0.000 C ATOM 41 C LIG 1 1.608 -4.223 -3.442 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 42 ATOM 42 C LIG 1 3.886 -1.182 -0.920 0.00 0.00 +0.138 C BRANCH 42 43 ATOM 43 O LIG 1 4.026 -0.244 -1.996 0.00 0.00 -0.390 OA ATOM 44 H LIG 1 3.877 -0.738 -2.825 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 4.535 -0.593 0.343 0.00 0.00 +0.078 C BRANCH 45 46 ATOM 46 C LIG 1 5.959 -0.004 0.194 0.00 0.00 +0.157 C BRANCH 46 49 ATOM 47 N LIG 1 5.806 1.847 1.789 0.00 0.00 -0.313 N ATOM 48 H LIG 1 5.629 2.348 0.920 0.00 0.00 +0.149 HD ATOM 49 C LIG 1 6.322 0.581 1.582 0.00 0.00 +0.246 C ATOM 50 O LIG 1 6.933 -0.053 2.438 0.00 0.00 -0.273 OA BRANCH 47 51 ATOM 51 C LIG 1 6.155 2.623 2.962 0.00 0.00 +0.107 C BRANCH 51 53 ATOM 52 C LIG 1 5.607 4.640 4.353 0.00 0.00 +0.009 C ATOM 53 C LIG 1 5.093 3.684 3.277 0.00 0.00 -0.000 C ATOM 54 C LIG 1 3.781 3.040 3.730 0.00 0.00 +0.009 C ENDBRANCH 51 53 ENDBRANCH 47 51 ENDBRANCH 46 49 BRANCH 46 55 ATOM 55 O LIG 1 5.941 1.097 -0.735 0.00 0.00 -0.378 OA ATOM 56 H LIG 1 5.375 0.808 -1.483 0.00 0.00 +0.211 HD ENDBRANCH 46 55 BRANCH 46 57 ATOM 57 C LIG 1 7.068 -1.007 -0.168 0.00 0.00 +0.153 C ATOM 58 CL LIG 1 7.020 -1.581 -1.860 0.00 0.00 -0.122 Cl ENDBRANCH 46 57 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 34 42 ENDBRANCH 1 34 TORSDOF 22