REMARK Name = BDB033182 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.632 2.038 1.788 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.443 2.370 2.527 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.673 1.454 1.547 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.518 0.005 2.032 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.154 -0.837 0.945 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.446 -0.294 0.485 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.283 1.095 0.029 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.663 2.026 1.074 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.881 1.702 0.608 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.888 2.498 0.972 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.820 2.806 1.811 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.891 3.829 2.693 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -5.027 4.542 2.714 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -6.107 4.330 1.953 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -6.018 3.285 1.107 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.828 1.402 0.147 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.428 0.752 -1.519 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.346 1.547 -1.119 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -4.747 2.424 -2.031 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -5.271 2.541 -3.320 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -6.385 1.788 -3.684 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -6.893 1.922 -4.916 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.981 0.904 -2.793 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.778 -1.430 -0.364 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -7.128 -0.091 -0.547 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -8.036 0.470 0.067 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -5.779 -2.227 -1.117 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -6.101 -2.379 -2.602 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -4.339 -1.772 -0.890 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -8.747 -2.885 0.013 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -7.562 -2.163 0.636 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 2.493 -0.472 1.512 0.00 0.00 +0.116 C BRANCH 32 33 ATOM 33 C LIG 1 3.945 -0.184 1.059 0.00 0.00 +0.132 C ATOM 34 O LIG 1 4.793 -0.370 2.203 0.00 0.00 -0.374 OA ATOM 35 C LIG 1 6.154 -0.032 1.926 0.00 0.00 +0.180 C ATOM 36 C LIG 1 6.755 -0.914 0.816 0.00 0.00 +0.102 C ATOM 37 C LIG 1 5.697 -1.832 0.201 0.00 0.00 +0.025 C ATOM 38 C LIG 1 4.396 -1.087 -0.103 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 39 N LIG 1 7.343 -0.089 -0.260 0.00 0.00 -0.185 NA ATOM 40 H LIG 1 6.730 0.452 -0.869 0.00 0.00 +0.148 HD BRANCH 39 41 ATOM 41 S LIG 1 8.846 0.621 -0.032 0.00 0.00 +0.059 S ATOM 42 O LIG 1 8.982 1.617 -1.071 0.00 0.00 -0.153 OA ATOM 43 O LIG 1 8.979 0.954 1.369 0.00 0.00 -0.153 OA BRANCH 41 44 ATOM 44 C LIG 1 9.949 -0.711 -0.413 0.00 0.00 +0.107 A ATOM 45 C LIG 1 10.582 -1.401 0.622 0.00 0.00 +0.048 A ATOM 46 C LIG 1 11.463 -2.433 0.307 0.00 0.00 +0.043 A ATOM 47 CL LIG 1 12.242 -3.304 1.570 0.00 0.00 -0.083 Cl ATOM 48 C LIG 1 11.719 -2.768 -1.023 0.00 0.00 +0.020 A ATOM 49 C LIG 1 11.091 -2.064 -2.054 0.00 0.00 +0.003 A ATOM 50 C LIG 1 10.203 -1.031 -1.751 0.00 0.00 +0.028 A ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 11