REMARK Name = BDB048586 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.908 -2.138 2.560 0.00 0.00 +0.005 A ATOM 2 C LIG 1 1.436 -1.606 1.369 0.00 0.00 +0.128 A ATOM 3 C LIG 1 1.961 -2.456 0.392 0.00 0.00 +0.084 A ATOM 4 C LIG 1 1.927 -3.831 0.586 0.00 0.00 +0.127 A ATOM 5 F LIG 1 2.424 -4.641 -0.358 0.00 0.00 -0.205 F ATOM 6 C LIG 1 1.396 -4.380 1.744 0.00 0.00 +0.039 A ATOM 7 C LIG 1 0.892 -3.536 2.732 0.00 0.00 +0.011 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 0.345 -1.252 3.648 0.00 0.00 +0.113 C BRANCH 8 9 ATOM 9 S LIG 1 -1.475 -1.365 3.786 0.00 0.00 -0.120 S BRANCH 9 16 ATOM 10 C LIG 1 -2.689 1.210 0.136 0.00 0.00 +0.125 A ATOM 11 C LIG 1 -2.740 -0.177 0.086 0.00 0.00 -0.001 A ATOM 12 C LIG 1 -3.112 -1.034 -1.088 0.00 0.00 +0.039 C ATOM 13 C LIG 1 -3.396 -2.375 -0.404 0.00 0.00 +0.009 C ATOM 14 C LIG 1 -2.495 -2.429 0.835 0.00 0.00 +0.037 C ATOM 15 C LIG 1 -2.382 -0.974 1.187 0.00 0.00 -0.027 A ATOM 16 C LIG 1 -1.951 -0.397 2.373 0.00 0.00 +0.012 A ATOM 17 C LIG 1 -1.929 1.002 2.443 0.00 0.00 +0.018 A ATOM 18 C LIG 1 -2.294 1.797 1.339 0.00 0.00 +0.047 A BRANCH 10 19 ATOM 19 O LIG 1 -3.031 1.859 -1.013 0.00 0.00 -0.481 OA BRANCH 19 20 ATOM 20 C LIG 1 -2.988 3.278 -1.028 0.00 0.00 +0.349 C BRANCH 20 22 ATOM 21 O LIG 1 -5.178 3.458 0.098 0.00 0.00 -0.247 OA ATOM 22 C LIG 1 -4.177 3.968 -0.377 0.00 0.00 +0.343 C BRANCH 22 23 ATOM 23 O LIG 1 -4.038 5.313 -0.366 0.00 0.00 -0.478 OA ATOM 24 H LIG 1 -4.865 5.627 0.059 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 1.484 -0.241 1.249 0.00 0.00 -0.487 OA BRANCH 25 26 ATOM 26 C LIG 1 1.056 0.274 -0.020 0.00 0.00 +0.264 C BRANCH 26 27 ATOM 27 C LIG 1 2.215 0.683 -0.903 0.00 0.00 -0.010 A ATOM 28 C LIG 1 2.072 0.641 -2.297 0.00 0.00 +0.007 A ATOM 29 C LIG 1 3.120 1.040 -3.132 0.00 0.00 +0.013 A ATOM 30 C LIG 1 4.331 1.492 -2.589 0.00 0.00 +0.055 A ATOM 31 C LIG 1 4.464 1.556 -1.195 0.00 0.00 +0.013 A ATOM 32 C LIG 1 3.416 1.158 -0.361 0.00 0.00 +0.007 A BRANCH 30 33 ATOM 33 C LIG 1 5.460 1.942 -3.483 0.00 0.00 +0.417 C ATOM 34 F LIG 1 5.489 3.295 -3.638 0.00 0.00 -0.166 F ATOM 35 F LIG 1 5.392 1.423 -4.741 0.00 0.00 -0.166 F ATOM 36 F LIG 1 6.687 1.594 -3.005 0.00 0.00 -0.166 F ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 2 25 TORSDOF 11