REMARK Name = BDB050251 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.360 -1.170 -2.309 0.00 0.00 +0.244 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.074 -0.776 -1.005 0.00 0.00 -0.491 OA BRANCH 2 6 ATOM 3 C LIG 1 -4.135 -0.603 -0.033 0.00 0.00 -0.044 A ATOM 4 C LIG 1 -3.133 -0.169 0.842 0.00 0.00 +0.007 A ATOM 5 C LIG 1 -1.789 -0.249 0.474 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.421 -0.754 -0.774 0.00 0.00 +0.121 A ATOM 7 C LIG 1 -2.413 -1.185 -1.652 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -3.762 -1.110 -1.284 0.00 0.00 +0.007 A BRANCH 3 9 ATOM 9 C LIG 1 -5.591 -0.515 0.366 0.00 0.00 +0.078 C BRANCH 9 10 ATOM 10 C LIG 1 -6.220 0.886 0.232 0.00 0.00 +0.230 C BRANCH 10 11 ATOM 11 C LIG 1 -6.125 1.382 -1.230 0.00 0.00 +0.334 C ATOM 12 O LIG 1 -5.508 2.368 -1.607 0.00 0.00 -0.248 OA BRANCH 11 13 ATOM 13 O LIG 1 -6.865 0.643 -2.099 0.00 0.00 -0.479 OA ATOM 14 H LIG 1 -7.365 -0.090 -1.698 0.00 0.00 +0.295 HD ENDBRANCH 11 13 ENDBRANCH 10 11 BRANCH 10 15 ATOM 15 O LIG 1 -5.666 1.713 1.253 0.00 0.00 -0.365 OA BRANCH 15 17 ATOM 16 C LIG 1 -5.698 3.702 2.564 0.00 0.00 +0.034 C ATOM 17 C LIG 1 -6.310 2.979 1.380 0.00 0.00 +0.157 C ENDBRANCH 15 17 ENDBRANCH 10 15 ENDBRANCH 9 10 ENDBRANCH 3 9 ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C LIG 1 1.895 -1.058 -2.391 0.00 0.00 +0.125 C BRANCH 18 19 ATOM 19 N LIG 1 2.622 -2.290 -2.006 0.00 0.00 -0.295 NA ATOM 20 C LIG 1 4.054 -2.195 -2.346 0.00 0.00 +0.089 C ATOM 21 C LIG 1 4.839 -1.150 -1.528 0.00 0.00 +0.051 C ATOM 22 C LIG 1 4.435 -1.146 -0.075 0.00 0.00 -0.041 C ATOM 23 C LIG 1 3.365 -1.840 0.351 0.00 0.00 -0.008 C ATOM 24 C LIG 1 2.479 -2.624 -0.578 0.00 0.00 +0.112 C BRANCH 22 25 ATOM 25 C LIG 1 5.265 -0.387 0.870 0.00 0.00 -0.010 A ATOM 26 C LIG 1 4.868 0.856 1.401 0.00 0.00 +0.062 A ATOM 27 C LIG 1 5.719 1.505 2.318 0.00 0.00 +0.013 A ATOM 28 C LIG 1 6.936 0.938 2.696 0.00 0.00 +0.001 A ATOM 29 C LIG 1 7.324 -0.287 2.166 0.00 0.00 +0.001 A ATOM 30 C LIG 1 6.493 -0.947 1.261 0.00 0.00 +0.009 A BRANCH 26 31 ATOM 31 C LIG 1 3.559 1.507 1.016 0.00 0.00 +0.418 C ATOM 32 F LIG 1 3.449 2.788 1.481 0.00 0.00 -0.166 F ATOM 33 F LIG 1 2.472 0.854 1.512 0.00 0.00 -0.166 F ATOM 34 F LIG 1 3.376 1.605 -0.330 0.00 0.00 -0.166 F ENDBRANCH 26 31 ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 12