REMARK Name = BDB044426 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.999 0.728 1.149 0.00 0.00 +0.156 C ATOM 2 C LIG 1 0.673 2.013 1.899 0.00 0.00 +0.038 C ENDROOT BRANCH 1 5 ATOM 3 N LIG 1 -1.222 -0.324 1.072 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -0.976 -0.654 1.998 0.00 0.00 +0.149 HD ATOM 5 C LIG 1 -0.229 0.286 0.326 0.00 0.00 +0.233 C ATOM 6 O LIG 1 -0.349 0.519 -0.875 0.00 0.00 -0.274 OA BRANCH 3 7 ATOM 7 C LIG 1 -2.434 -0.885 0.444 0.00 0.00 +0.102 C BRANCH 7 8 ATOM 8 C LIG 1 -3.602 0.134 0.509 0.00 0.00 +0.136 C BRANCH 8 9 ATOM 9 O LIG 1 -3.871 0.495 1.868 0.00 0.00 -0.390 OA ATOM 10 H LIG 1 -3.012 0.748 2.254 0.00 0.00 +0.210 HD ENDBRANCH 8 9 BRANCH 8 11 ATOM 11 C LIG 1 -3.364 1.418 -0.295 0.00 0.00 +0.056 C BRANCH 11 12 ATOM 12 C LIG 1 -4.500 2.436 -0.193 0.00 0.00 +0.169 C BRANCH 12 13 ATOM 13 S LIG 1 -6.064 1.900 -0.878 0.00 0.00 -0.029 S ATOM 14 O LIG 1 -5.800 0.782 -1.767 0.00 0.00 -0.174 OA ATOM 15 O LIG 1 -6.733 3.082 -1.392 0.00 0.00 -0.174 OA BRANCH 13 16 ATOM 16 C LIG 1 -7.031 1.290 0.523 0.00 0.00 +0.124 C ATOM 17 C LIG 1 -8.265 0.546 0.016 0.00 0.00 +0.031 C ATOM 18 C LIG 1 -7.446 2.418 1.462 0.00 0.00 +0.031 C ENDBRANCH 13 16 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 7 8 BRANCH 7 19 ATOM 19 C LIG 1 -2.741 -2.227 1.151 0.00 0.00 +0.028 C BRANCH 19 21 ATOM 20 C LIG 1 -3.902 -3.179 -0.940 0.00 0.00 +0.007 C ATOM 21 C LIG 1 -3.852 -3.140 0.586 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -5.233 -2.852 1.176 0.00 0.00 +0.007 C ENDBRANCH 19 21 ENDBRANCH 7 19 ENDBRANCH 3 7 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 N LIG 1 2.147 0.925 0.275 0.00 0.00 -0.303 N ATOM 24 H LIG 1 2.095 1.703 -0.375 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 2.909 -0.159 -0.111 0.00 0.00 +0.234 C ATOM 26 O LIG 1 2.704 -1.293 0.327 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 4.029 0.146 -1.131 0.00 0.00 +0.166 C BRANCH 27 28 ATOM 28 N LIG 1 4.959 -0.980 -1.092 0.00 0.00 -0.269 N ATOM 29 H LIG 1 4.566 -1.908 -1.191 0.00 0.00 +0.153 HD ATOM 30 C LIG 1 6.051 -0.958 -0.278 0.00 0.00 +0.401 C ATOM 31 O LIG 1 6.507 0.041 0.254 0.00 0.00 -0.226 OA BRANCH 30 32 ATOM 32 O LIG 1 6.524 -2.218 -0.157 0.00 0.00 -0.445 OA BRANCH 32 33 ATOM 33 C LIG 1 7.678 -2.500 0.674 0.00 0.00 +0.107 C ATOM 34 C LIG 1 7.401 -2.165 2.144 0.00 0.00 +0.055 C ATOM 35 C LIG 1 8.930 -1.788 0.150 0.00 0.00 +0.055 C ATOM 36 C LIG 1 7.888 -4.017 0.549 0.00 0.00 +0.055 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 3.467 0.321 -2.550 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 2.938 1.708 -2.832 0.00 0.00 -0.045 A ATOM 39 C LIG 1 3.800 2.814 -2.836 0.00 0.00 +0.004 A ATOM 40 C LIG 1 3.306 4.097 -3.078 0.00 0.00 +0.000 A ATOM 41 C LIG 1 1.948 4.287 -3.323 0.00 0.00 +0.000 A ATOM 42 C LIG 1 1.085 3.195 -3.334 0.00 0.00 +0.000 A ATOM 43 C LIG 1 1.577 1.911 -3.095 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 27 37 ENDBRANCH 25 27 ENDBRANCH 1 23 TORSDOF 17