REMARK Name = BDB045825 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.378 0.775 0.338 0.00 0.00 -0.044 A ATOM 2 C LIG 1 -1.699 1.641 -0.525 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -0.358 1.411 -0.842 0.00 0.00 +0.046 A ATOM 4 C LIG 1 0.325 0.318 -0.307 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -0.347 -0.549 0.554 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.691 -0.322 0.874 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -3.831 1.009 0.669 0.00 0.00 +0.078 C BRANCH 7 8 ATOM 8 C LIG 1 -4.788 0.103 -0.115 0.00 0.00 +0.231 C BRANCH 8 9 ATOM 9 C LIG 1 -4.810 0.450 -1.599 0.00 0.00 +0.334 C ATOM 10 O LIG 1 -4.667 -0.344 -2.519 0.00 0.00 -0.248 OA BRANCH 9 11 ATOM 11 O LIG 1 -5.055 1.750 -1.867 0.00 0.00 -0.479 OA ATOM 12 H LIG 1 -5.105 1.779 -2.845 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 8 9 BRANCH 8 13 ATOM 13 O LIG 1 -6.116 0.259 0.406 0.00 0.00 -0.362 OA BRANCH 13 15 ATOM 14 C LIG 1 -7.604 -0.159 2.212 0.00 0.00 +0.037 C ATOM 15 C LIG 1 -6.492 -0.745 1.352 0.00 0.00 +0.113 C ATOM 16 C LIG 1 -6.986 -1.991 0.623 0.00 0.00 +0.037 C ENDBRANCH 13 15 ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 17 ATOM 17 O LIG 1 1.630 0.215 -0.701 0.00 0.00 -0.484 OA BRANCH 17 18 ATOM 18 C LIG 1 2.381 -0.895 -0.198 0.00 0.00 +0.308 C BRANCH 18 19 ATOM 19 C LIG 1 3.783 -0.870 -0.707 0.00 0.00 +0.209 A ATOM 20 N LIG 1 4.795 -0.201 -0.059 0.00 0.00 -0.188 NA ATOM 21 C LIG 1 5.829 -0.435 -0.838 0.00 0.00 +0.259 A ATOM 22 O LIG 1 5.521 -1.224 -1.912 0.00 0.00 -0.333 OA ATOM 23 N LIG 1 4.160 -1.520 -1.817 0.00 0.00 -0.057 NA BRANCH 21 24 ATOM 24 C LIG 1 7.211 0.012 -0.712 0.00 0.00 +0.042 A ATOM 25 C LIG 1 7.576 0.821 0.373 0.00 0.00 +0.051 A ATOM 26 C LIG 1 8.891 1.255 0.511 0.00 0.00 +0.124 A ATOM 27 F LIG 1 9.223 2.027 1.554 0.00 0.00 -0.205 F ATOM 28 C LIG 1 9.864 0.902 -0.415 0.00 0.00 +0.038 A ATOM 29 C LIG 1 9.519 0.099 -1.499 0.00 0.00 +0.004 A ATOM 30 C LIG 1 8.200 -0.343 -1.646 0.00 0.00 +0.013 A ENDBRANCH 21 24 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 4 17 TORSDOF 10