REMARK Name = BDB033163 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.529 2.693 1.037 0.00 0.00 +0.167 A ATOM 2 C LIG 1 -2.907 2.653 0.853 0.00 0.00 +0.186 A ATOM 3 C LIG 1 -3.613 3.777 1.244 0.00 0.00 +0.162 A ATOM 4 N LIG 1 -3.033 4.895 1.724 0.00 0.00 -0.240 NA ATOM 5 C LIG 1 -1.700 4.846 1.827 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -0.919 3.803 1.512 0.00 0.00 -0.217 NA ENDROOT BRANCH 1 12 ATOM 7 N LIG 1 3.169 -1.214 0.520 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 2.579 -1.000 1.855 0.00 0.00 +0.085 C ATOM 9 C LIG 1 1.048 -1.015 1.890 0.00 0.00 +0.025 C ATOM 10 C LIG 1 0.520 -0.061 0.821 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -1.005 0.208 0.897 0.00 0.00 +0.115 C ATOM 12 N LIG 1 -0.702 1.597 0.700 0.00 0.00 -0.311 N ATOM 13 C LIG 1 0.641 1.441 1.188 0.00 0.00 +0.115 C ATOM 14 C LIG 1 1.047 -0.413 -0.583 0.00 0.00 +0.025 C ATOM 15 C LIG 1 2.157 -1.466 -0.511 0.00 0.00 +0.085 C BRANCH 7 16 ATOM 16 C LIG 1 4.121 -0.141 0.176 0.00 0.00 +0.116 C BRANCH 16 20 ATOM 17 C LIG 1 7.866 -0.210 -0.229 0.00 0.00 +0.102 C ATOM 18 C LIG 1 6.915 0.984 -0.396 0.00 0.00 +0.180 C ATOM 19 O LIG 1 5.881 0.705 -1.349 0.00 0.00 -0.374 OA ATOM 20 C LIG 1 5.053 -0.428 -1.034 0.00 0.00 +0.132 C ATOM 21 C LIG 1 5.912 -1.689 -0.878 0.00 0.00 +0.034 C ATOM 22 C LIG 1 7.076 -1.483 0.089 0.00 0.00 +0.025 C BRANCH 17 23 ATOM 23 N LIG 1 8.612 -0.433 -1.492 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 8.044 -0.341 -2.341 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 10.105 0.309 -1.682 0.00 0.00 +0.029 S ATOM 26 O LIG 1 10.359 0.341 -3.105 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 10.108 1.516 -0.886 0.00 0.00 -0.158 OA BRANCH 25 29 ATOM 28 C LIG 1 11.155 -2.244 -1.583 0.00 0.00 +0.029 C ATOM 29 C LIG 1 11.215 -0.877 -0.932 0.00 0.00 +0.181 C ENDBRANCH 25 29 ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 16 20 ENDBRANCH 7 16 ENDBRANCH 1 12 BRANCH 2 30 ATOM 30 O LIG 1 -3.528 1.530 0.368 0.00 0.00 -0.450 OA BRANCH 30 31 ATOM 31 C LIG 1 -4.374 1.720 -0.702 0.00 0.00 +0.141 A ATOM 32 C LIG 1 -5.708 1.306 -0.599 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -6.598 1.516 -1.655 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -6.117 2.058 -2.840 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -6.956 2.241 -3.867 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -4.778 2.416 -2.980 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -3.899 2.247 -1.908 0.00 0.00 +0.050 A BRANCH 32 38 ATOM 38 C LIG 1 -6.240 0.841 0.685 0.00 0.00 +0.251 C ATOM 39 N LIG 1 -6.407 -0.523 0.943 0.00 0.00 -0.293 N ATOM 40 O LIG 1 -6.524 1.738 1.479 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -5.973 -1.668 0.110 0.00 0.00 +0.070 C ATOM 42 C LIG 1 -4.459 -1.737 -0.084 0.00 0.00 +0.028 C ATOM 43 C LIG 1 -6.722 -1.801 -1.214 0.00 0.00 +0.028 C ENDBRANCH 39 41 BRANCH 39 44 ATOM 44 C LIG 1 -7.134 -0.860 2.181 0.00 0.00 +0.136 C BRANCH 44 45 ATOM 45 C LIG 1 -8.553 -1.389 1.927 0.00 0.00 +0.178 C BRANCH 45 46 ATOM 46 O LIG 1 -9.341 -0.402 1.259 0.00 0.00 -0.381 OA ATOM 47 C LIG 1 -10.675 -0.843 1.047 0.00 0.00 +0.194 C ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 39 44 ENDBRANCH 32 38 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 13