REMARK Name = BDB047263 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.277 0.836 0.523 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 8 ATOM 2 C LIG 1 -6.150 -0.091 0.577 0.00 0.00 +0.206 C ATOM 3 O LIG 1 -4.774 -0.314 0.941 0.00 0.00 -0.474 OA ATOM 4 C LIG 1 -3.826 0.227 0.119 0.00 0.00 +0.129 A ATOM 5 C LIG 1 -4.085 0.664 -1.179 0.00 0.00 -0.005 A ATOM 6 C LIG 1 -3.038 1.207 -1.933 0.00 0.00 +0.011 A ATOM 7 C LIG 1 -1.744 1.287 -1.405 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -1.485 0.829 -0.115 0.00 0.00 +0.124 A ATOM 9 C LIG 1 -5.464 0.585 -1.758 0.00 0.00 +0.043 C ATOM 10 C LIG 1 -2.533 0.297 0.639 0.00 0.00 +0.091 A ATOM 11 C LIG 1 -6.354 -0.334 -0.928 0.00 0.00 +0.064 C BRANCH 2 13 ATOM 12 C LIG 1 -8.454 -1.145 1.174 0.00 0.00 +0.008 C ATOM 13 C LIG 1 -6.952 -1.115 1.418 0.00 0.00 +0.056 C ENDBRANCH 2 13 BRANCH 2 14 ATOM 14 C LIG 1 -6.608 1.323 0.987 0.00 0.00 +0.349 C ATOM 15 O LIG 1 -7.382 2.043 0.371 0.00 0.00 -0.246 OA BRANCH 14 16 ATOM 16 O LIG 1 -6.104 1.742 2.167 0.00 0.00 -0.478 OA ATOM 17 H LIG 1 -6.458 2.647 2.281 0.00 0.00 +0.295 HD ENDBRANCH 14 16 ENDBRANCH 2 14 ENDBRANCH 1 8 BRANCH 1 18 ATOM 18 C LIG 1 0.861 1.385 -0.141 0.00 0.00 +0.232 C BRANCH 18 19 ATOM 19 C LIG 1 1.544 0.346 -1.032 0.00 0.00 +0.082 C BRANCH 19 20 ATOM 20 C LIG 1 2.086 -0.838 -0.231 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 O LIG 1 3.105 -0.423 0.679 0.00 0.00 -0.490 OA BRANCH 21 22 ATOM 22 C LIG 1 4.412 -0.400 0.277 0.00 0.00 +0.139 A ATOM 23 C LIG 1 5.371 -0.111 1.262 0.00 0.00 +0.086 A ATOM 24 CL LIG 1 4.905 0.192 2.903 0.00 0.00 -0.080 Cl ATOM 25 C LIG 1 6.738 -0.056 0.956 0.00 0.00 +0.069 A ATOM 26 C LIG 1 7.168 -0.282 -0.348 0.00 0.00 +0.123 A ATOM 27 C LIG 1 6.218 -0.567 -1.331 0.00 0.00 +0.049 A ATOM 28 C LIG 1 4.853 -0.625 -1.028 0.00 0.00 +0.051 A BRANCH 26 29 ATOM 29 O LIG 1 8.455 -0.259 -0.801 0.00 0.00 -0.483 OA BRANCH 29 30 ATOM 30 C LIG 1 9.511 0.075 0.107 0.00 0.00 +0.342 C BRANCH 30 31 ATOM 31 C LIG 1 10.075 -1.129 0.848 0.00 0.00 +0.424 C ATOM 32 F LIG 1 9.178 -1.671 1.700 0.00 0.00 -0.167 F ATOM 33 F LIG 1 11.151 -0.759 1.585 0.00 0.00 -0.167 F ATOM 34 F LIG 1 10.484 -2.096 -0.002 0.00 0.00 -0.167 F ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 12