REMARK Name = BDB050249 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.204 -0.020 0.759 0.00 0.00 +0.244 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 1.455 0.241 1.403 0.00 0.00 -0.491 OA BRANCH 2 6 ATOM 3 C LIG 1 4.974 -1.585 0.081 0.00 0.00 -0.044 A ATOM 4 C LIG 1 4.942 -0.735 1.192 0.00 0.00 +0.007 A ATOM 5 C LIG 1 3.742 -0.147 1.596 0.00 0.00 +0.046 A ATOM 6 C LIG 1 2.556 -0.397 0.902 0.00 0.00 +0.121 A ATOM 7 C LIG 1 2.583 -1.241 -0.208 0.00 0.00 +0.046 A ATOM 8 C LIG 1 3.785 -1.829 -0.617 0.00 0.00 +0.007 A BRANCH 3 9 ATOM 9 C LIG 1 6.278 -2.204 -0.376 0.00 0.00 +0.078 C BRANCH 9 10 ATOM 10 C LIG 1 7.094 -1.248 -1.260 0.00 0.00 +0.230 C BRANCH 10 11 ATOM 11 C LIG 1 8.171 -2.037 -2.010 0.00 0.00 +0.334 C ATOM 12 O LIG 1 8.253 -3.250 -2.125 0.00 0.00 -0.248 OA BRANCH 11 13 ATOM 13 O LIG 1 9.073 -1.248 -2.635 0.00 0.00 -0.479 OA ATOM 14 H LIG 1 9.699 -1.882 -3.043 0.00 0.00 +0.295 HD ENDBRANCH 11 13 ENDBRANCH 10 11 BRANCH 10 15 ATOM 15 O LIG 1 7.691 -0.254 -0.416 0.00 0.00 -0.365 OA BRANCH 15 17 ATOM 16 C LIG 1 8.285 2.020 -0.015 0.00 0.00 +0.034 C ATOM 17 C LIG 1 7.604 1.058 -0.968 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 -0.881 0.788 1.490 0.00 0.00 +0.125 C BRANCH 18 19 ATOM 19 N LIG 1 -2.217 0.690 0.875 0.00 0.00 -0.295 NA ATOM 20 C LIG 1 -2.837 -0.627 1.093 0.00 0.00 +0.089 C ATOM 21 C LIG 1 -4.173 -0.748 0.334 0.00 0.00 +0.051 C ATOM 22 C LIG 1 -5.041 0.476 0.486 0.00 0.00 -0.042 C ATOM 23 C LIG 1 -4.530 1.608 1.002 0.00 0.00 -0.008 C ATOM 24 C LIG 1 -3.091 1.749 1.411 0.00 0.00 +0.112 C BRANCH 22 25 ATOM 25 C LIG 1 -6.456 0.398 0.082 0.00 0.00 -0.022 A ATOM 26 C LIG 1 -7.295 -0.604 0.585 0.00 0.00 +0.009 A ATOM 27 C LIG 1 -8.636 -0.675 0.192 0.00 0.00 +0.013 A ATOM 28 C LIG 1 -9.166 0.257 -0.711 0.00 0.00 +0.055 A ATOM 29 C LIG 1 -8.324 1.254 -1.223 0.00 0.00 +0.013 A ATOM 30 C LIG 1 -6.985 1.324 -0.827 0.00 0.00 +0.009 A BRANCH 28 31 ATOM 31 C LIG 1 -10.606 0.165 -1.153 0.00 0.00 +0.417 C ATOM 32 F LIG 1 -11.143 1.373 -1.483 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -10.761 -0.625 -2.251 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -11.426 -0.356 -0.198 0.00 0.00 -0.166 F ENDBRANCH 28 31 ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 12