REMARK Name = BDB054590 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.029 -0.385 -0.566 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -2.164 0.422 -0.780 0.00 0.00 +0.141 A ATOM 3 C LIG 1 -3.441 -0.057 -0.462 0.00 0.00 +0.092 A ATOM 4 C LIG 1 -3.583 -1.331 0.082 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -2.466 -2.120 0.340 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.194 -1.657 0.001 0.00 0.00 +0.015 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 1.332 0.136 -0.076 0.00 0.00 +0.069 C ATOM 8 C LIG 1 0.311 0.086 -0.944 0.00 0.00 +0.016 C BRANCH 7 11 ATOM 9 N LIG 1 3.587 0.688 0.516 0.00 0.00 -0.186 N ATOM 10 H LIG 1 3.379 0.356 1.452 0.00 0.00 +0.176 HD ATOM 11 C LIG 1 2.645 0.666 -0.512 0.00 0.00 +0.256 C ATOM 12 O LIG 1 2.889 0.999 -1.659 0.00 0.00 -0.269 OA BRANCH 9 13 ATOM 13 S LIG 1 5.047 1.463 0.423 0.00 0.00 +0.045 S ATOM 14 O LIG 1 5.686 1.203 1.697 0.00 0.00 -0.155 OA ATOM 15 O LIG 1 4.816 2.825 -0.003 0.00 0.00 -0.155 OA BRANCH 13 16 ATOM 16 C LIG 1 5.949 0.588 -0.856 0.00 0.00 +0.189 C BRANCH 16 17 ATOM 17 C LIG 1 5.884 -0.935 -0.788 0.00 0.00 +0.024 C BRANCH 17 18 ATOM 18 C LIG 1 6.509 -1.595 0.444 0.00 0.00 +0.001 C BRANCH 18 20 ATOM 19 C LIG 1 8.584 -2.032 1.804 0.00 0.00 +0.004 C ATOM 20 C LIG 1 7.988 -1.260 0.636 0.00 0.00 -0.003 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 9 13 ENDBRANCH 7 11 ENDBRANCH 1 8 BRANCH 2 21 ATOM 21 O LIG 1 -1.963 1.666 -1.349 0.00 0.00 -0.436 OA BRANCH 21 22 ATOM 22 C LIG 1 -2.707 2.701 -0.822 0.00 0.00 +0.239 A ATOM 23 C LIG 1 -2.261 3.411 0.290 0.00 0.00 +0.103 A ATOM 24 CL LIG 1 -0.801 3.036 1.122 0.00 0.00 -0.078 Cl ATOM 25 C LIG 1 -3.035 4.481 0.737 0.00 0.00 +0.039 A ATOM 26 C LIG 1 -4.216 4.817 0.062 0.00 0.00 +0.074 A ATOM 27 C LIG 1 -4.559 4.064 -1.052 0.00 0.00 +0.127 A ATOM 28 N LIG 1 -3.834 3.018 -1.510 0.00 0.00 -0.219 NA BRANCH 26 29 ATOM 29 C LIG 1 -5.074 5.972 0.479 0.00 0.00 +0.419 C ATOM 30 F LIG 1 -4.933 6.294 1.794 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -6.402 5.736 0.294 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -4.792 7.103 -0.219 0.00 0.00 -0.166 F ENDBRANCH 26 29 ENDBRANCH 21 22 ENDBRANCH 2 21 BRANCH 4 33 ATOM 33 O LIG 1 -4.804 -1.825 0.446 0.00 0.00 -0.490 OA BRANCH 33 34 ATOM 34 C LIG 1 -5.668 -2.070 -0.674 0.00 0.00 +0.257 C BRANCH 34 35 ATOM 35 C LIG 1 -5.335 -3.388 -1.386 0.00 0.00 +0.200 C BRANCH 35 36 ATOM 36 O LIG 1 -5.334 -4.529 -0.522 0.00 0.00 -0.380 OA ATOM 37 C LIG 1 -6.627 -4.902 -0.068 0.00 0.00 +0.194 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 14