REMARK Name = BDB057691 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.390 0.516 -0.693 0.00 0.00 +0.145 A ATOM 2 C LIG 1 -1.462 0.828 0.172 0.00 0.00 +0.100 A ATOM 3 C LIG 1 -2.792 0.483 -0.203 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -2.998 -0.146 -1.441 0.00 0.00 +0.062 A ATOM 5 C LIG 1 -1.931 -0.419 -2.287 0.00 0.00 +0.129 A ATOM 6 F LIG 1 -2.162 -0.999 -3.471 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.634 -0.092 -1.931 0.00 0.00 +0.085 A ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.251 1.534 1.477 0.00 0.00 +0.247 C ATOM 9 O LIG 1 -2.150 2.181 2.007 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 -0.038 1.437 2.096 0.00 0.00 -0.325 N ATOM 11 H LIG 1 0.776 1.041 1.648 0.00 0.00 +0.145 HD ATOM 12 H LIG 1 0.096 1.985 2.936 0.00 0.00 +0.145 HD ENDBRANCH 2 8 BRANCH 3 13 ATOM 13 N LIG 1 -3.879 0.724 0.668 0.00 0.00 -0.312 N ATOM 14 H LIG 1 -3.697 1.482 1.341 0.00 0.00 +0.152 HD BRANCH 13 15 ATOM 15 C LIG 1 -5.129 0.107 0.861 0.00 0.00 +0.067 A ATOM 16 C LIG 1 -6.162 0.837 1.475 0.00 0.00 +0.145 A ATOM 17 F LIG 1 -5.922 2.090 1.896 0.00 0.00 -0.204 F ATOM 18 C LIG 1 -7.436 0.308 1.663 0.00 0.00 +0.054 A ATOM 19 C LIG 1 -7.701 -0.985 1.229 0.00 0.00 +0.016 A ATOM 20 I LIG 1 -9.592 -1.801 1.498 0.00 0.00 -0.044 I ATOM 21 C LIG 1 -6.700 -1.738 0.616 0.00 0.00 +0.016 A ATOM 22 C LIG 1 -5.423 -1.191 0.432 0.00 0.00 +0.027 A ENDBRANCH 13 15 ENDBRANCH 3 13 BRANCH 1 23 ATOM 23 O LIG 1 0.896 0.902 -0.366 0.00 0.00 -0.455 OA BRANCH 23 26 ATOM 24 C LIG 1 4.146 -0.462 -1.306 0.00 0.00 +0.053 A ATOM 25 C LIG 1 3.073 0.416 -1.147 0.00 0.00 +0.070 A ATOM 26 C LIG 1 1.901 -0.026 -0.533 0.00 0.00 +0.130 A ATOM 27 C LIG 1 1.805 -1.332 -0.045 0.00 0.00 +0.046 A ATOM 28 C LIG 1 2.875 -2.210 -0.214 0.00 0.00 +0.005 A ATOM 29 C LIG 1 4.040 -1.778 -0.851 0.00 0.00 +0.025 A BRANCH 24 30 ATOM 30 N LIG 1 5.324 -0.002 -1.955 0.00 0.00 -0.206 N ATOM 31 H LIG 1 5.232 0.832 -2.532 0.00 0.00 +0.175 HD BRANCH 30 32 ATOM 32 S LIG 1 6.793 0.023 -1.159 0.00 0.00 +0.109 S ATOM 33 O LIG 1 7.025 -1.201 -0.436 0.00 0.00 -0.138 OA ATOM 34 O LIG 1 7.755 0.553 -2.096 0.00 0.00 -0.138 OA BRANCH 32 36 ATOM 35 C LIG 1 6.005 0.887 1.260 0.00 0.00 +0.129 C ATOM 36 N LIG 1 6.533 1.263 -0.059 0.00 0.00 -0.180 NA ATOM 37 H LIG 1 7.402 1.796 0.014 0.00 0.00 +0.149 HD ENDBRANCH 32 36 ENDBRANCH 30 32 ENDBRANCH 24 30 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 8