REMARK Name = BDB045905 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.053 0.930 0.625 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.563 -0.258 0.100 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -1.811 -0.286 -0.526 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -2.572 0.883 -0.632 0.00 0.00 -0.045 A ATOM 5 C LIG 1 -2.063 2.073 -0.097 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -0.810 2.097 0.527 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.176 0.814 1.210 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 1.808 2.015 1.652 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 3.195 1.686 2.205 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 4.572 3.400 -0.367 0.00 0.00 +0.088 C ATOM 11 C LIG 1 4.719 2.020 0.125 0.00 0.00 +0.126 A ATOM 12 C LIG 1 4.175 1.285 1.158 0.00 0.00 +0.086 A ATOM 13 N LIG 1 4.710 0.016 1.143 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 5.523 0.012 0.104 0.00 0.00 +0.228 A ATOM 15 O LIG 1 5.579 1.210 -0.561 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 6.355 -1.071 -0.413 0.00 0.00 +0.037 A ATOM 17 C LIG 1 7.186 -0.903 -1.531 0.00 0.00 +0.013 A ATOM 18 C LIG 1 7.972 -1.958 -2.003 0.00 0.00 +0.001 A ATOM 19 C LIG 1 7.936 -3.196 -1.364 0.00 0.00 +0.000 A ATOM 20 C LIG 1 7.116 -3.380 -0.253 0.00 0.00 +0.001 A ATOM 21 C LIG 1 6.331 -2.325 0.218 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 -3.938 0.859 -1.283 0.00 0.00 +0.071 C BRANCH 22 23 ATOM 23 C LIG 1 -5.067 0.518 -0.291 0.00 0.00 +0.199 C BRANCH 23 24 ATOM 24 N LIG 1 -5.099 -0.908 0.081 0.00 0.00 -0.334 N ATOM 25 C LIG 1 -4.852 -1.388 1.362 0.00 0.00 +0.017 A ATOM 26 C LIG 1 -4.548 -0.526 2.539 0.00 0.00 +0.063 C ATOM 27 C LIG 1 -4.937 -2.764 1.321 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -5.230 -3.137 -0.003 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -5.324 -1.986 -0.762 0.00 0.00 +0.017 A ATOM 30 C LIG 1 -5.611 -1.905 -2.222 0.00 0.00 +0.063 C ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 C LIG 1 -6.423 1.028 -0.754 0.00 0.00 +0.328 C ATOM 32 O LIG 1 -7.485 0.431 -0.810 0.00 0.00 -0.249 OA BRANCH 31 33 ATOM 33 O LIG 1 -6.407 2.344 -1.073 0.00 0.00 -0.479 OA ATOM 34 H LIG 1 -7.343 2.535 -1.301 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 23 31 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 10