REMARK Name = BDB039143 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.322 5.539 1.077 0.00 0.00 +0.403 C ATOM 2 N LIG 1 -2.807 4.832 0.004 0.00 0.00 -0.263 N ATOM 3 C LIG 1 -2.553 3.410 0.203 0.00 0.00 +0.148 C ATOM 4 C LIG 1 -1.736 2.758 -0.884 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -1.332 3.464 -2.039 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -0.576 2.832 -3.033 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -0.207 1.487 -2.925 0.00 0.00 +0.028 A ATOM 8 C LIG 1 -0.608 0.790 -1.778 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.406 -0.505 -1.317 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -1.173 -0.657 -0.166 0.00 0.00 +0.114 A ATOM 11 N LIG 1 -1.695 0.502 0.188 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 -1.677 4.926 -2.179 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -1.372 1.398 -0.790 0.00 0.00 +0.094 A ATOM 14 C LIG 1 -2.920 5.294 -1.373 0.00 0.00 +0.116 C ATOM 15 O LIG 1 -3.434 5.082 2.208 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.454 -1.908 0.632 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -0.261 -2.390 1.461 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -0.637 -3.586 2.337 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -1.260 -4.724 1.516 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -2.466 -4.224 0.714 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -2.096 -3.038 -0.179 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -1.673 -5.877 2.418 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -1.810 -5.806 3.629 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -1.879 -7.029 1.739 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -1.736 -6.962 0.778 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 -4.220 7.567 1.826 0.00 0.00 +0.282 C ATOM 27 O LIG 1 -3.692 6.806 0.740 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 0.416 -1.522 -1.971 0.00 0.00 +0.086 C ATOM 29 C LIG 1 -0.270 -2.007 -3.258 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 1.886 -1.121 -2.274 0.00 0.00 +0.028 C BRANCH 30 31 ATOM 31 C LIG 1 2.882 -0.990 -1.102 0.00 0.00 -0.009 C ATOM 32 C LIG 1 3.253 -2.352 -0.487 0.00 0.00 +0.006 C ATOM 33 C LIG 1 3.787 -2.247 0.943 0.00 0.00 +0.032 C ATOM 34 C LIG 1 4.547 -0.941 1.181 0.00 0.00 +0.127 C ATOM 35 C LIG 1 3.622 0.269 0.972 0.00 0.00 +0.032 C ATOM 36 C LIG 1 2.486 0.022 -0.026 0.00 0.00 +0.006 C BRANCH 34 37 ATOM 37 O LIG 1 5.053 -0.980 2.513 0.00 0.00 -0.288 OA BRANCH 37 38 ATOM 38 C LIG 1 6.121 -0.077 2.725 0.00 0.00 +0.525 C ATOM 39 F LIG 1 6.593 -0.244 3.976 0.00 0.00 -0.144 F ATOM 40 F LIG 1 5.706 1.196 2.584 0.00 0.00 -0.144 F ATOM 41 F LIG 1 7.119 -0.320 1.852 0.00 0.00 -0.144 F ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 9