REMARK Name = BDB045826 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.499 3.800 0.261 0.00 0.00 -0.484 OA ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -2.414 0.519 -1.480 0.00 0.00 -0.044 A ATOM 3 C LIG 1 -2.686 1.837 -1.862 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -2.016 2.898 -1.249 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -1.071 2.667 -0.245 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -0.801 1.355 0.140 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -1.470 0.289 -0.473 0.00 0.00 +0.007 A BRANCH 2 8 ATOM 8 C LIG 1 -3.149 -0.637 -2.123 0.00 0.00 +0.078 C BRANCH 8 9 ATOM 9 C LIG 1 -4.368 -1.074 -1.298 0.00 0.00 +0.231 C BRANCH 9 10 ATOM 10 C LIG 1 -5.285 -1.865 -2.231 0.00 0.00 +0.334 C ATOM 11 O LIG 1 -6.085 -1.379 -3.017 0.00 0.00 -0.248 OA BRANCH 10 12 ATOM 12 O LIG 1 -5.133 -3.203 -2.165 0.00 0.00 -0.479 OA ATOM 13 H LIG 1 -5.772 -3.557 -2.817 0.00 0.00 +0.295 HD ENDBRANCH 10 12 ENDBRANCH 9 10 BRANCH 9 14 ATOM 14 O LIG 1 -3.910 -1.831 -0.172 0.00 0.00 -0.362 OA BRANCH 14 16 ATOM 15 C LIG 1 -6.030 -2.171 0.999 0.00 0.00 +0.037 C ATOM 16 C LIG 1 -4.623 -1.583 1.041 0.00 0.00 +0.113 C ATOM 17 C LIG 1 -3.816 -2.223 2.165 0.00 0.00 +0.037 C ENDBRANCH 14 16 ENDBRANCH 9 14 ENDBRANCH 8 9 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 18 ATOM 18 C LIG 1 0.458 3.676 1.322 0.00 0.00 +0.308 C BRANCH 18 19 ATOM 19 C LIG 1 1.834 3.341 0.859 0.00 0.00 +0.209 A ATOM 20 N LIG 1 2.417 2.116 1.092 0.00 0.00 -0.188 NA ATOM 21 C LIG 1 3.594 2.253 0.521 0.00 0.00 +0.259 A ATOM 22 O LIG 1 3.783 3.493 -0.024 0.00 0.00 -0.333 OA ATOM 23 N LIG 1 2.614 4.219 0.212 0.00 0.00 -0.057 NA BRANCH 21 24 ATOM 24 C LIG 1 4.689 1.297 0.400 0.00 0.00 +0.040 A ATOM 25 C LIG 1 5.894 1.618 -0.237 0.00 0.00 +0.017 A ATOM 26 C LIG 1 6.922 0.673 -0.333 0.00 0.00 +0.047 A ATOM 27 C LIG 1 6.771 -0.609 0.203 0.00 0.00 +0.130 A ATOM 28 C LIG 1 5.575 -0.938 0.838 0.00 0.00 +0.047 A ATOM 29 C LIG 1 4.546 0.009 0.935 0.00 0.00 +0.017 A BRANCH 27 30 ATOM 30 O LIG 1 7.855 -1.421 0.035 0.00 0.00 -0.406 OA BRANCH 30 31 ATOM 31 C LIG 1 7.780 -2.739 0.552 0.00 0.00 +0.575 C ATOM 32 F LIG 1 7.605 -2.727 1.891 0.00 0.00 -0.133 F ATOM 33 F LIG 1 6.779 -3.434 -0.028 0.00 0.00 -0.133 F ATOM 34 F LIG 1 8.943 -3.375 0.287 0.00 0.00 -0.133 F ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 21 24 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 12