REMARK Name = BDB042984 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.560 -2.196 -0.792 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -3.294 -2.798 -0.699 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -3.175 -4.107 -1.019 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -4.285 -4.719 -1.468 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -5.499 -4.150 -1.615 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -5.642 -2.855 -1.269 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.162 -2.116 -0.252 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -0.919 -2.883 -0.028 0.00 0.00 +0.116 C ATOM 9 C LIG 1 0.201 -1.950 -0.489 0.00 0.00 +0.013 C ATOM 10 C LIG 1 1.549 -2.615 -0.869 0.00 0.00 +0.094 C ATOM 11 N LIG 1 2.039 -2.291 0.482 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 1.011 -1.242 0.632 0.00 0.00 +0.094 C ATOM 13 C LIG 1 -0.460 -1.027 -1.502 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -1.850 -0.831 -0.900 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 3.434 -1.780 0.586 0.00 0.00 +0.062 C BRANCH 15 16 ATOM 16 C LIG 1 4.305 -3.029 0.947 0.00 0.00 +0.000 C ATOM 17 C LIG 1 5.488 -2.706 1.865 0.00 0.00 +0.009 C ATOM 18 C LIG 1 4.758 -3.861 -0.251 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 3.909 -0.906 -0.615 0.00 0.00 +0.051 C BRANCH 19 20 ATOM 20 C LIG 1 5.174 -0.040 -0.473 0.00 0.00 +0.130 C BRANCH 20 21 ATOM 21 O LIG 1 6.322 -0.870 -0.587 0.00 0.00 -0.390 OA ATOM 22 H LIG 1 7.072 -0.292 -0.804 0.00 0.00 +0.210 HD ENDBRANCH 20 21 BRANCH 20 23 ATOM 23 C LIG 1 5.197 0.828 0.807 0.00 0.00 +0.115 C BRANCH 23 24 ATOM 24 N LIG 1 6.221 1.881 0.918 0.00 0.00 -0.300 NA ATOM 25 C LIG 1 7.524 1.418 1.368 0.00 0.00 +0.105 C BRANCH 24 26 ATOM 26 C LIG 1 6.201 2.899 -0.141 0.00 0.00 +0.050 C ATOM 27 C LIG 1 6.379 4.283 0.499 0.00 0.00 +0.024 C ATOM 28 C LIG 1 7.240 2.721 -1.256 0.00 0.00 +0.024 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 29 ATOM 29 O LIG 1 -4.790 -0.899 -0.408 0.00 0.00 -0.434 OA BRANCH 29 31 ATOM 30 C LIG 1 -4.865 0.681 1.350 0.00 0.00 +0.082 A ATOM 31 C LIG 1 -4.961 -0.657 0.938 0.00 0.00 +0.143 A ATOM 32 C LIG 1 -5.252 -1.638 1.896 0.00 0.00 +0.050 A ATOM 33 C LIG 1 -5.400 -1.283 3.240 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -5.256 0.047 3.625 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -5.388 0.375 4.917 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -4.985 1.037 2.695 0.00 0.00 +0.055 A BRANCH 30 38 ATOM 37 N LIG 1 -5.597 2.352 -0.329 0.00 0.00 -0.295 N ATOM 38 C LIG 1 -4.553 1.744 0.379 0.00 0.00 +0.250 C ATOM 39 O LIG 1 -3.367 2.051 0.261 0.00 0.00 -0.270 OA BRANCH 37 40 ATOM 40 C LIG 1 -5.216 3.363 -1.337 0.00 0.00 +0.070 C ATOM 41 C LIG 1 -6.188 4.539 -1.441 0.00 0.00 +0.028 C ATOM 42 C LIG 1 -5.001 2.702 -2.703 0.00 0.00 +0.028 C ENDBRANCH 37 40 BRANCH 37 44 ATOM 43 C LIG 1 -7.808 2.571 0.804 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -6.994 1.886 -0.283 0.00 0.00 +0.105 C ENDBRANCH 37 44 ENDBRANCH 30 38 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 14