REMARK Name = BDB057142 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.017 0.228 0.094 0.00 0.00 +0.086 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.527 0.420 0.190 0.00 0.00 -0.034 A ATOM 3 C LIG 1 -2.284 0.921 -0.878 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -3.670 1.072 -0.767 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -4.345 0.733 0.415 0.00 0.00 -0.018 A ATOM 6 C LIG 1 -3.583 0.240 1.485 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -2.196 0.086 1.377 0.00 0.00 +0.005 A BRANCH 5 8 ATOM 8 C LIG 1 -5.803 0.889 0.529 0.00 0.00 -0.012 A ATOM 9 C LIG 1 -6.375 1.598 1.601 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -7.759 1.740 1.701 0.00 0.00 +0.162 A ATOM 11 F LIG 1 -8.272 2.423 2.734 0.00 0.00 -0.202 F ATOM 12 C LIG 1 -8.598 1.186 0.747 0.00 0.00 +0.193 A ATOM 13 F LIG 1 -9.927 1.326 0.852 0.00 0.00 -0.199 F ATOM 14 C LIG 1 -8.050 0.485 -0.315 0.00 0.00 +0.162 A ATOM 15 F LIG 1 -8.846 -0.061 -1.245 0.00 0.00 -0.202 F ATOM 16 C LIG 1 -6.668 0.334 -0.431 0.00 0.00 +0.050 A ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 S LIG 1 0.804 1.890 0.042 0.00 0.00 -0.117 S BRANCH 17 23 ATOM 18 C LIG 1 4.684 -0.377 2.846 0.00 0.00 +0.047 C ATOM 19 C LIG 1 4.272 0.392 1.620 0.00 0.00 -0.008 A ATOM 20 C LIG 1 5.226 0.781 0.662 0.00 0.00 +0.124 A ATOM 21 C LIG 1 4.815 1.517 -0.452 0.00 0.00 +0.047 A ATOM 22 C LIG 1 3.466 1.848 -0.624 0.00 0.00 +0.018 A ATOM 23 C LIG 1 2.509 1.444 0.308 0.00 0.00 +0.009 A ATOM 24 C LIG 1 2.921 0.733 1.437 0.00 0.00 +0.021 A BRANCH 20 25 ATOM 25 O LIG 1 6.515 0.403 0.927 0.00 0.00 -0.481 OA BRANCH 25 26 ATOM 26 C LIG 1 7.511 0.628 -0.058 0.00 0.00 +0.349 C BRANCH 26 27 ATOM 27 C LIG 1 8.096 2.032 -0.069 0.00 0.00 +0.343 C ATOM 28 O LIG 1 7.841 2.960 0.679 0.00 0.00 -0.247 OA BRANCH 27 29 ATOM 29 O LIG 1 9.004 2.194 -1.057 0.00 0.00 -0.478 OA ATOM 30 H LIG 1 9.306 3.121 -0.943 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 BRANCH 1 31 ATOM 31 C LIG 1 0.415 -0.636 -1.113 0.00 0.00 +0.060 C BRANCH 31 32 ATOM 32 C LIG 1 -0.151 -2.035 -1.081 0.00 0.00 +0.024 A ATOM 33 C LIG 1 -1.100 -2.455 -2.014 0.00 0.00 +0.129 A ATOM 34 F LIG 1 -1.517 -1.614 -2.971 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -1.634 -3.743 -1.981 0.00 0.00 +0.039 A ATOM 36 C LIG 1 -1.218 -4.641 -0.999 0.00 0.00 +0.006 A ATOM 37 C LIG 1 -0.270 -4.243 -0.059 0.00 0.00 +0.039 A ATOM 38 C LIG 1 0.253 -2.952 -0.108 0.00 0.00 +0.129 A ATOM 39 F LIG 1 1.162 -2.591 0.809 0.00 0.00 -0.205 F ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 10