REMARK Name = BDB048623 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.890 1.081 0.667 0.00 0.00 -0.004 A ATOM 2 C LIG 1 1.880 0.244 1.239 0.00 0.00 -0.004 A ATOM 3 C LIG 1 2.528 0.663 2.416 0.00 0.00 +0.007 A ATOM 4 C LIG 1 2.248 1.901 2.993 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.308 2.739 2.408 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.637 2.334 1.255 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.136 0.668 -0.586 0.00 0.00 +0.265 C BRANCH 7 8 ATOM 8 O LIG 1 -1.058 1.423 -0.821 0.00 0.00 -0.487 OA BRANCH 8 11 ATOM 9 C LIG 1 -3.284 2.162 -2.299 0.00 0.00 +0.047 C ATOM 10 C LIG 1 -3.382 1.237 -1.116 0.00 0.00 -0.008 A ATOM 11 C LIG 1 -2.241 0.871 -0.396 0.00 0.00 +0.125 A ATOM 12 C LIG 1 -2.349 0.032 0.718 0.00 0.00 +0.061 A ATOM 13 C LIG 1 -3.614 -0.472 1.082 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -4.772 -0.147 0.373 0.00 0.00 -0.007 A ATOM 15 C LIG 1 -5.944 -0.788 0.936 0.00 0.00 -0.022 A ATOM 16 C LIG 1 -5.618 -1.559 2.034 0.00 0.00 +0.050 A ATOM 17 S LIG 1 -3.957 -1.522 2.401 0.00 0.00 -0.096 S ATOM 18 C LIG 1 -4.636 0.724 -0.738 0.00 0.00 +0.016 A BRANCH 15 19 ATOM 19 C LIG 1 -7.343 -0.634 0.406 0.00 0.00 +0.156 C BRANCH 19 20 ATOM 20 C LIG 1 -7.620 -1.521 -0.785 0.00 0.00 +0.309 C ATOM 21 O LIG 1 -6.941 -2.430 -1.230 0.00 0.00 -0.251 OA BRANCH 20 22 ATOM 22 O LIG 1 -8.805 -1.223 -1.365 0.00 0.00 -0.480 OA ATOM 23 H LIG 1 -8.870 -1.868 -2.102 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 24 ATOM 24 C LIG 1 2.212 -1.112 0.637 0.00 0.00 +0.265 C BRANCH 24 25 ATOM 25 O LIG 1 3.476 -1.645 1.050 0.00 0.00 -0.487 OA BRANCH 25 26 ATOM 26 C LIG 1 4.580 -1.324 0.309 0.00 0.00 +0.121 A ATOM 27 C LIG 1 5.686 -2.149 0.523 0.00 0.00 +0.046 A ATOM 28 C LIG 1 6.884 -1.926 -0.161 0.00 0.00 +0.016 A ATOM 29 C LIG 1 6.995 -0.866 -1.071 0.00 0.00 +0.055 A ATOM 30 C LIG 1 5.887 -0.027 -1.264 0.00 0.00 +0.016 A ATOM 31 C LIG 1 4.688 -0.254 -0.578 0.00 0.00 +0.046 A BRANCH 29 32 ATOM 32 C LIG 1 8.293 -0.605 -1.794 0.00 0.00 +0.417 C ATOM 33 F LIG 1 9.109 0.240 -1.105 0.00 0.00 -0.166 F ATOM 34 F LIG 1 8.116 -0.037 -3.020 0.00 0.00 -0.166 F ATOM 35 F LIG 1 9.022 -1.735 -2.012 0.00 0.00 -0.166 F ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 2 24 TORSDOF 10