REMARK Name = BDB062804 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.538 -0.066 -0.635 0.00 0.00 -0.280 N ATOM 2 C LIG 1 -2.581 0.739 -0.189 0.00 0.00 +0.217 C ATOM 3 O LIG 1 -3.573 0.267 0.371 0.00 0.00 -0.276 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -0.484 0.418 -1.533 0.00 0.00 +0.167 C BRANCH 4 8 ATOM 5 N LIG 1 2.114 2.568 -0.199 0.00 0.00 -0.243 N ATOM 6 N LIG 1 1.738 1.895 0.903 0.00 0.00 -0.065 NA ATOM 7 N LIG 1 0.790 1.043 0.541 0.00 0.00 -0.133 NA ATOM 8 C LIG 1 0.552 1.204 -0.802 0.00 0.00 +0.100 A ATOM 9 C LIG 1 1.399 2.179 -1.289 0.00 0.00 +0.135 A BRANCH 5 10 ATOM 10 C LIG 1 3.187 3.531 -0.116 0.00 0.00 +0.241 C BRANCH 10 13 ATOM 11 N LIG 1 4.658 1.844 0.849 0.00 0.00 -0.284 N ATOM 12 H LIG 1 3.793 1.581 1.320 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 4.550 2.866 -0.080 0.00 0.00 +0.239 C ATOM 14 O LIG 1 5.449 3.287 -0.805 0.00 0.00 -0.273 OA BRANCH 11 20 ATOM 15 C LIG 1 9.185 -1.413 2.212 0.00 0.00 +0.044 C ATOM 16 C LIG 1 8.012 -0.545 1.869 0.00 0.00 -0.050 A ATOM 17 C LIG 1 6.752 -0.797 2.419 0.00 0.00 +0.008 A ATOM 18 C LIG 1 5.636 -0.005 2.084 0.00 0.00 -0.029 A ATOM 19 C LIG 1 4.312 -0.337 2.722 0.00 0.00 +0.045 C ATOM 20 C LIG 1 5.788 1.057 1.166 0.00 0.00 +0.036 A ATOM 21 C LIG 1 7.049 1.293 0.611 0.00 0.00 +0.024 A ATOM 22 C LIG 1 8.148 0.498 0.954 0.00 0.00 +0.005 A ENDBRANCH 11 20 ENDBRANCH 10 13 ENDBRANCH 5 10 ENDBRANCH 4 8 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 C LIG 1 -1.727 -1.520 -0.511 0.00 0.00 +0.195 C BRANCH 23 24 ATOM 24 C LIG 1 -0.455 -2.203 -0.058 0.00 0.00 +0.007 A ATOM 25 C LIG 1 0.008 -2.282 1.299 0.00 0.00 +0.005 A ATOM 26 C LIG 1 1.194 -3.017 1.300 0.00 0.00 +0.048 A ATOM 27 C LIG 1 1.913 -3.296 2.469 0.00 0.00 +0.046 A ATOM 28 C LIG 1 1.403 -2.798 3.671 0.00 0.00 +0.043 A ATOM 29 C LIG 1 0.227 -2.054 3.708 0.00 0.00 +0.021 A ATOM 30 CL LIG 1 2.257 -3.106 5.136 0.00 0.00 -0.083 Cl ATOM 31 N LIG 1 1.462 -3.356 -0.005 0.00 0.00 -0.360 N ATOM 32 H LIG 1 2.273 -3.879 -0.307 0.00 0.00 +0.165 HD ATOM 33 C LIG 1 -0.480 -1.791 2.529 0.00 0.00 +0.012 A ATOM 34 C LIG 1 0.476 -2.882 -0.827 0.00 0.00 +0.089 A ENDBRANCH 23 24 BRANCH 23 35 ATOM 35 C LIG 1 -2.294 -2.136 -1.821 0.00 0.00 +0.238 C ATOM 36 N LIG 1 -2.865 -3.389 -1.657 0.00 0.00 -0.311 N ATOM 37 H LIG 1 -2.695 -3.863 -0.777 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 -2.221 -1.581 -2.918 0.00 0.00 -0.273 OA BRANCH 36 39 ATOM 39 C LIG 1 -3.320 -4.185 -2.790 0.00 0.00 +0.073 C ATOM 40 C LIG 1 -4.412 -5.172 -2.357 0.00 0.00 +0.022 C ATOM 41 C LIG 1 -3.872 -6.330 -1.518 0.00 0.00 +0.002 C ATOM 42 C LIG 1 -2.711 -7.037 -2.211 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -1.606 -6.060 -2.603 0.00 0.00 +0.002 C ATOM 44 C LIG 1 -2.147 -4.915 -3.460 0.00 0.00 +0.022 C ENDBRANCH 36 39 ENDBRANCH 23 35 ENDBRANCH 1 23 BRANCH 2 45 ATOM 45 C LIG 1 -2.456 2.239 -0.398 0.00 0.00 +0.107 C BRANCH 45 46 ATOM 46 C LIG 1 -3.666 2.990 0.150 0.00 0.00 +0.130 C BRANCH 46 47 ATOM 47 C LIG 1 -3.518 4.475 -0.059 0.00 0.00 +0.308 C ATOM 48 O LIG 1 -2.583 5.010 -0.636 0.00 0.00 -0.251 OA BRANCH 47 49 ATOM 49 O LIG 1 -4.588 5.112 0.490 0.00 0.00 -0.459 OA BRANCH 49 50 ATOM 50 C LIG 1 -4.706 6.556 0.432 0.00 0.00 +0.105 C ATOM 51 C LIG 1 -4.804 7.049 -1.016 0.00 0.00 +0.055 C ATOM 52 C LIG 1 -3.563 7.238 1.193 0.00 0.00 +0.055 C ATOM 53 C LIG 1 -6.028 6.870 1.149 0.00 0.00 +0.055 C ENDBRANCH 49 50 ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 2 45 TORSDOF 14