REMARK Name = BDB047785 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.658 0.505 0.502 0.00 0.00 +0.168 A ATOM 2 N LIG 1 -1.521 0.725 -0.506 0.00 0.00 -0.229 NA ATOM 3 C LIG 1 -2.741 0.157 -0.421 0.00 0.00 +0.075 A ATOM 4 C LIG 1 -3.099 -0.628 0.661 0.00 0.00 +0.056 A ATOM 5 C LIG 1 -2.161 -0.799 1.664 0.00 0.00 +0.075 A ATOM 6 N LIG 1 -0.938 -0.234 1.591 0.00 0.00 -0.229 NA ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.649 0.422 -1.558 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -5.042 0.521 -1.397 0.00 0.00 +0.010 A ATOM 9 C LIG 1 -5.886 0.776 -2.486 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -5.362 0.938 -3.775 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -3.975 0.859 -3.948 0.00 0.00 +0.013 A ATOM 12 C LIG 1 -3.137 0.606 -2.856 0.00 0.00 +0.010 A BRANCH 10 13 ATOM 13 C LIG 1 -6.272 1.234 -4.942 0.00 0.00 +0.417 C ATOM 14 F LIG 1 -5.746 0.868 -6.144 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -6.563 2.560 -5.049 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -7.472 0.594 -4.852 0.00 0.00 -0.166 F ENDBRANCH 10 13 ENDBRANCH 3 7 BRANCH 5 17 ATOM 17 C LIG 1 -2.415 -1.615 2.872 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -3.689 -1.707 3.460 0.00 0.00 +0.010 A ATOM 19 C LIG 1 -3.911 -2.483 4.604 0.00 0.00 +0.013 A ATOM 20 C LIG 1 -2.863 -3.199 5.196 0.00 0.00 +0.055 A ATOM 21 C LIG 1 -1.586 -3.104 4.631 0.00 0.00 +0.013 A ATOM 22 C LIG 1 -1.370 -2.326 3.489 0.00 0.00 +0.010 A BRANCH 20 23 ATOM 23 C LIG 1 -3.095 -4.019 6.440 0.00 0.00 +0.417 C ATOM 24 F LIG 1 -2.897 -3.302 7.580 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -4.362 -4.513 6.526 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -2.271 -5.100 6.529 0.00 0.00 -0.166 F ENDBRANCH 20 23 ENDBRANCH 5 17 BRANCH 1 27 ATOM 27 C LIG 1 0.720 1.122 0.400 0.00 0.00 +0.305 C BRANCH 27 28 ATOM 28 O LIG 1 1.619 0.178 -0.188 0.00 0.00 -0.484 OA BRANCH 28 34 ATOM 29 C LIG 1 5.345 3.473 0.081 0.00 0.00 +0.047 C ATOM 30 C LIG 1 4.802 2.112 -0.265 0.00 0.00 -0.005 A ATOM 31 C LIG 1 5.642 1.126 -0.815 0.00 0.00 +0.124 A ATOM 32 C LIG 1 5.109 -0.125 -1.131 0.00 0.00 +0.049 A ATOM 33 C LIG 1 3.755 -0.393 -0.902 0.00 0.00 +0.049 A ATOM 34 C LIG 1 2.916 0.577 -0.355 0.00 0.00 +0.122 A ATOM 35 C LIG 1 3.442 1.827 -0.037 0.00 0.00 +0.052 A BRANCH 31 36 ATOM 36 O LIG 1 6.947 1.499 -0.994 0.00 0.00 -0.481 OA BRANCH 36 37 ATOM 37 C LIG 1 7.849 0.569 -1.572 0.00 0.00 +0.349 C BRANCH 37 38 ATOM 38 C LIG 1 7.705 0.372 -3.071 0.00 0.00 +0.343 C ATOM 39 O LIG 1 7.736 -0.700 -3.657 0.00 0.00 -0.247 OA BRANCH 38 40 ATOM 40 O LIG 1 7.576 1.523 -3.760 0.00 0.00 -0.478 OA ATOM 41 H LIG 1 7.480 1.242 -4.694 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 28 34 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 11