REMARK Name = BDB025364 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.510 0.283 -0.287 0.00 0.00 -0.175 NA ATOM 2 C LIG 1 3.241 0.216 -1.104 0.00 0.00 +0.166 C ATOM 3 C LIG 1 2.100 -0.229 -0.233 0.00 0.00 +0.084 A ATOM 4 N LIG 1 0.819 -0.169 -0.606 0.00 0.00 -0.166 NA ATOM 5 N LIG 1 0.125 -0.672 0.463 0.00 0.00 -0.185 N ATOM 6 C LIG 1 0.992 -1.083 1.483 0.00 0.00 +0.126 A ATOM 7 C LIG 1 -1.286 -0.727 0.455 0.00 0.00 +0.257 C ATOM 8 O LIG 1 -1.877 -1.172 1.437 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 2.261 -0.793 1.050 0.00 0.00 +0.018 A ATOM 10 C LIG 1 3.596 -0.975 1.672 0.00 0.00 +0.057 C ATOM 11 C LIG 1 4.691 -0.927 0.589 0.00 0.00 +0.114 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -1.943 -0.230 -0.829 0.00 0.00 +0.113 C ATOM 13 C LIG 1 -3.343 0.307 -0.563 0.00 0.00 -0.014 A ATOM 14 C LIG 1 -4.477 -0.442 -0.914 0.00 0.00 +0.031 A ATOM 15 C LIG 1 -5.744 0.107 -0.685 0.00 0.00 +0.024 A ATOM 16 C LIG 1 -5.892 1.348 -0.060 0.00 0.00 +0.014 A ATOM 17 C LIG 1 -4.768 2.089 0.321 0.00 0.00 +0.055 A ATOM 18 N LIG 1 -4.380 -1.649 -1.619 0.00 0.00 -0.344 N ATOM 19 H LIG 1 -5.173 -2.261 -1.442 0.00 0.00 +0.146 HD ATOM 20 C LIG 1 -3.098 -2.333 -1.557 0.00 0.00 +0.102 C ATOM 21 C LIG 1 -3.495 1.558 0.067 0.00 0.00 +0.018 A ATOM 22 C LIG 1 -1.972 -1.358 -1.868 0.00 0.00 +0.036 C BRANCH 17 23 ATOM 23 C LIG 1 -4.924 3.418 1.017 0.00 0.00 +0.417 C ATOM 24 F LIG 1 -6.027 4.108 0.611 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -3.869 4.257 0.815 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -5.042 3.287 2.367 0.00 0.00 -0.166 F ENDBRANCH 17 23 ENDBRANCH 7 12 BRANCH 1 28 ATOM 27 C LIG 1 6.967 1.387 -0.049 0.00 0.00 +0.215 C ATOM 28 S LIG 1 5.852 0.688 -1.249 0.00 0.00 +0.029 S ATOM 29 O LIG 1 5.452 1.752 -2.143 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 6.415 -0.545 -1.754 0.00 0.00 -0.158 OA ENDBRANCH 1 28 BRANCH 6 31 ATOM 31 N LIG 1 0.576 -1.650 2.638 0.00 0.00 -0.343 N ATOM 32 H LIG 1 -0.425 -1.657 2.865 0.00 0.00 +0.144 HD ATOM 33 H LIG 1 1.175 -1.695 3.457 0.00 0.00 +0.144 HD ENDBRANCH 6 31 TORSDOF 4