REMARK Name = BDB025402 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.248 0.457 0.012 0.00 0.00 -0.175 NA ATOM 2 C LIG 1 -1.785 0.157 -0.012 0.00 0.00 +0.165 C ATOM 3 C LIG 1 -1.531 -1.303 -0.115 0.00 0.00 +0.069 A ATOM 4 C LIG 1 -2.515 -2.275 -0.121 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -1.849 -3.481 -0.327 0.00 0.00 +0.142 A ATOM 6 N LIG 1 -0.545 -3.311 -0.437 0.00 0.00 -0.149 NA ATOM 7 C LIG 1 -3.954 -1.962 0.040 0.00 0.00 +0.057 C ATOM 8 N LIG 1 -0.313 -1.971 -0.267 0.00 0.00 -0.201 N ATOM 9 C LIG 1 1.052 -1.565 -0.258 0.00 0.00 +0.255 C ATOM 10 O LIG 1 1.917 -2.372 -0.594 0.00 0.00 -0.270 OA ATOM 11 C LIG 1 -4.104 -0.575 0.679 0.00 0.00 +0.114 C ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 1.362 -0.172 0.258 0.00 0.00 +0.113 C ATOM 13 C LIG 1 2.673 0.413 -0.276 0.00 0.00 -0.014 A ATOM 14 C LIG 1 2.978 0.294 -1.645 0.00 0.00 +0.006 A ATOM 15 C LIG 1 4.159 0.815 -2.160 0.00 0.00 +0.001 A ATOM 16 C LIG 1 5.048 1.468 -1.316 0.00 0.00 +0.014 A ATOM 17 C LIG 1 4.752 1.639 0.050 0.00 0.00 +0.076 A ATOM 18 C LIG 1 3.536 1.147 0.574 0.00 0.00 +0.043 A ATOM 19 N LIG 1 3.253 1.269 1.943 0.00 0.00 -0.343 N ATOM 20 H LIG 1 3.678 2.091 2.377 0.00 0.00 +0.146 HD ATOM 21 C LIG 1 1.881 1.058 2.364 0.00 0.00 +0.102 C ATOM 22 C LIG 1 1.371 -0.247 1.789 0.00 0.00 +0.036 C BRANCH 17 23 ATOM 23 C LIG 1 5.778 2.325 0.919 0.00 0.00 +0.419 C ATOM 24 F LIG 1 6.641 1.457 1.515 0.00 0.00 -0.166 F ATOM 25 F LIG 1 6.562 3.205 0.227 0.00 0.00 -0.166 F ATOM 26 F LIG 1 5.229 3.064 1.931 0.00 0.00 -0.166 F ENDBRANCH 17 23 ENDBRANCH 9 12 BRANCH 1 28 ATOM 27 C LIG 1 -5.162 2.252 -0.622 0.00 0.00 +0.215 C ATOM 28 S LIG 1 -3.873 1.256 -1.341 0.00 0.00 +0.029 S ATOM 29 O LIG 1 -2.858 2.165 -1.829 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 -4.481 0.270 -2.207 0.00 0.00 -0.158 OA ENDBRANCH 1 28 BRANCH 5 31 ATOM 31 N LIG 1 -2.444 -4.675 -0.424 0.00 0.00 -0.341 N ATOM 32 H LIG 1 -3.384 -4.730 -0.798 0.00 0.00 +0.144 HD ATOM 33 H LIG 1 -1.847 -5.412 -0.788 0.00 0.00 +0.144 HD ENDBRANCH 5 31 TORSDOF 4