REMARK Name = BDB048594 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.050 -2.144 2.465 0.00 0.00 +0.039 A ATOM 2 C LIG 1 1.440 -1.602 1.229 0.00 0.00 +0.128 A ATOM 3 C LIG 1 1.925 -2.441 0.217 0.00 0.00 +0.046 A ATOM 4 C LIG 1 1.998 -3.821 0.412 0.00 0.00 +0.006 A ATOM 5 C LIG 1 1.605 -4.368 1.628 0.00 0.00 +0.039 A ATOM 6 C LIG 1 1.144 -3.531 2.639 0.00 0.00 +0.131 A ATOM 7 F LIG 1 0.794 -4.083 3.811 0.00 0.00 -0.205 F ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 0.522 -1.293 3.590 0.00 0.00 +0.116 C BRANCH 8 9 ATOM 9 S LIG 1 -1.289 -1.423 3.806 0.00 0.00 -0.120 S BRANCH 9 16 ATOM 10 C LIG 1 -2.723 1.180 0.259 0.00 0.00 +0.125 A ATOM 11 C LIG 1 -2.765 -0.207 0.196 0.00 0.00 -0.001 A ATOM 12 C LIG 1 -3.196 -1.055 -0.964 0.00 0.00 +0.039 C ATOM 13 C LIG 1 -3.428 -2.407 -0.281 0.00 0.00 +0.009 C ATOM 14 C LIG 1 -2.461 -2.464 0.907 0.00 0.00 +0.037 C ATOM 15 C LIG 1 -2.339 -1.012 1.266 0.00 0.00 -0.027 A ATOM 16 C LIG 1 -1.845 -0.443 2.432 0.00 0.00 +0.012 A ATOM 17 C LIG 1 -1.830 0.954 2.515 0.00 0.00 +0.018 A ATOM 18 C LIG 1 -2.264 1.758 1.443 0.00 0.00 +0.047 A BRANCH 10 19 ATOM 19 O LIG 1 -3.138 1.838 -0.861 0.00 0.00 -0.481 OA BRANCH 19 20 ATOM 20 C LIG 1 -3.090 3.257 -0.869 0.00 0.00 +0.349 C BRANCH 20 22 ATOM 21 O LIG 1 -5.196 3.443 0.406 0.00 0.00 -0.247 OA ATOM 22 C LIG 1 -4.229 3.951 -0.136 0.00 0.00 +0.343 C BRANCH 22 23 ATOM 23 O LIG 1 -4.082 5.294 -0.131 0.00 0.00 -0.478 OA ATOM 24 H LIG 1 -4.874 5.613 0.354 0.00 0.00 +0.295 HD ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 10 19 ENDBRANCH 9 16 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 2 25 ATOM 25 O LIG 1 1.396 -0.238 1.102 0.00 0.00 -0.487 OA BRANCH 25 26 ATOM 26 C LIG 1 0.979 0.265 -0.174 0.00 0.00 +0.264 C BRANCH 26 27 ATOM 27 C LIG 1 2.140 0.700 -1.043 0.00 0.00 -0.010 A ATOM 28 C LIG 1 2.007 0.679 -2.438 0.00 0.00 +0.007 A ATOM 29 C LIG 1 3.056 1.101 -3.259 0.00 0.00 +0.013 A ATOM 30 C LIG 1 4.258 1.560 -2.701 0.00 0.00 +0.055 A ATOM 31 C LIG 1 4.382 1.601 -1.305 0.00 0.00 +0.013 A ATOM 32 C LIG 1 3.332 1.181 -0.485 0.00 0.00 +0.007 A BRANCH 30 33 ATOM 33 C LIG 1 5.391 2.033 -3.577 0.00 0.00 +0.417 C ATOM 34 F LIG 1 5.497 3.391 -3.600 0.00 0.00 -0.166 F ATOM 35 F LIG 1 5.269 1.647 -4.878 0.00 0.00 -0.166 F ATOM 36 F LIG 1 6.605 1.571 -3.166 0.00 0.00 -0.166 F ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 2 25 TORSDOF 11