REMARK Name = BDB039265 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.224 -3.147 -0.292 0.00 0.00 +0.139 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.172 -1.997 -0.369 0.00 0.00 +0.113 A ATOM 3 S LIG 1 2.607 -1.952 0.575 0.00 0.00 -0.050 S ATOM 4 C LIG 1 2.961 -0.422 -0.136 0.00 0.00 +0.132 A ATOM 5 N LIG 1 2.050 -0.045 -1.016 0.00 0.00 -0.141 NA ATOM 6 N LIG 1 1.024 -0.953 -1.157 0.00 0.00 -0.145 NA BRANCH 4 7 ATOM 7 C LIG 1 4.163 0.363 0.205 0.00 0.00 +0.009 A ATOM 8 C LIG 1 4.418 1.552 -0.501 0.00 0.00 +0.011 A ATOM 9 C LIG 1 5.541 2.339 -0.222 0.00 0.00 +0.013 A ATOM 10 C LIG 1 6.442 1.962 0.780 0.00 0.00 +0.055 A ATOM 11 C LIG 1 6.202 0.775 1.484 0.00 0.00 +0.013 A ATOM 12 C LIG 1 5.077 -0.011 1.203 0.00 0.00 +0.011 A BRANCH 10 13 ATOM 13 C LIG 1 7.668 2.795 1.069 0.00 0.00 +0.417 C ATOM 14 F LIG 1 8.745 2.401 0.336 0.00 0.00 -0.166 F ATOM 15 F LIG 1 8.059 2.732 2.373 0.00 0.00 -0.166 F ATOM 16 F LIG 1 7.493 4.118 0.798 0.00 0.00 -0.166 F ENDBRANCH 10 13 ENDBRANCH 4 7 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 S LIG 1 -0.842 -3.078 1.191 0.00 0.00 -0.118 S BRANCH 17 23 ATOM 18 C LIG 1 -5.785 -2.489 -0.506 0.00 0.00 +0.047 C ATOM 19 C LIG 1 -4.462 -1.842 -0.201 0.00 0.00 -0.008 A ATOM 20 C LIG 1 -4.277 -0.460 -0.388 0.00 0.00 +0.124 A ATOM 21 C LIG 1 -3.038 0.112 -0.087 0.00 0.00 +0.047 A ATOM 22 C LIG 1 -1.990 -0.679 0.397 0.00 0.00 +0.018 A ATOM 23 C LIG 1 -2.161 -2.051 0.573 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -3.401 -2.626 0.284 0.00 0.00 +0.021 A BRANCH 20 25 ATOM 25 O LIG 1 -5.366 0.218 -0.869 0.00 0.00 -0.481 OA BRANCH 25 26 ATOM 26 C LIG 1 -5.295 1.630 -0.973 0.00 0.00 +0.349 C BRANCH 26 27 ATOM 27 C LIG 1 -5.347 2.386 0.344 0.00 0.00 +0.343 C ATOM 28 O LIG 1 -4.641 3.334 0.653 0.00 0.00 -0.247 OA BRANCH 27 29 ATOM 29 O LIG 1 -6.303 1.944 1.186 0.00 0.00 -0.478 OA ATOM 30 H LIG 1 -6.205 2.502 1.984 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 20 25 ENDBRANCH 17 23 ENDBRANCH 1 17 TORSDOF 9