REMARK Name = BDB054726 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.019 1.256 1.658 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.869 0.387 0.795 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -0.762 0.130 -0.563 0.00 0.00 +0.050 A ATOM 4 C LIG 1 0.266 0.665 -1.496 0.00 0.00 +0.066 C ATOM 5 N LIG 1 -1.728 -0.721 -1.075 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 -2.571 -1.107 -0.136 0.00 0.00 +0.109 A ATOM 7 S LIG 1 -2.236 -0.448 1.417 0.00 0.00 -0.071 S BRANCH 6 8 ATOM 8 C LIG 1 -3.710 -2.017 -0.382 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -4.571 -2.477 0.627 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -5.635 -3.341 0.332 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -5.871 -3.765 -0.982 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -5.012 -3.319 -1.994 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -3.951 -2.457 -1.695 0.00 0.00 +0.011 A BRANCH 11 14 ATOM 14 C LIG 1 -7.003 -4.713 -1.292 0.00 0.00 +0.417 C ATOM 15 F LIG 1 -8.085 -4.532 -0.484 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -7.468 -4.596 -2.567 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -6.640 -6.017 -1.144 0.00 0.00 -0.166 F ENDBRANCH 11 14 ENDBRANCH 6 8 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 S LIG 1 0.798 0.279 3.019 0.00 0.00 -0.116 S BRANCH 18 24 ATOM 19 C LIG 1 5.451 -0.216 0.589 0.00 0.00 +0.047 C ATOM 20 C LIG 1 4.127 -0.833 0.946 0.00 0.00 -0.008 A ATOM 21 C LIG 1 3.795 -2.127 0.503 0.00 0.00 +0.124 A ATOM 22 C LIG 1 2.558 -2.677 0.850 0.00 0.00 +0.047 A ATOM 23 C LIG 1 1.653 -1.948 1.629 0.00 0.00 +0.018 A ATOM 24 C LIG 1 1.969 -0.660 2.058 0.00 0.00 +0.009 A ATOM 25 C LIG 1 3.208 -0.110 1.724 0.00 0.00 +0.021 A BRANCH 21 26 ATOM 26 O LIG 1 4.745 -2.751 -0.261 0.00 0.00 -0.481 OA BRANCH 26 27 ATOM 27 C LIG 1 4.479 -4.082 -0.684 0.00 0.00 +0.349 C BRANCH 27 28 ATOM 28 C LIG 1 5.644 -4.649 -1.473 0.00 0.00 +0.343 C ATOM 29 O LIG 1 5.557 -5.457 -2.387 0.00 0.00 -0.247 OA BRANCH 28 30 ATOM 30 O LIG 1 6.856 -4.241 -1.048 0.00 0.00 -0.478 OA ATOM 31 H LIG 1 7.489 -4.694 -1.642 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 18 24 ENDBRANCH 1 18 BRANCH 1 32 ATOM 32 C LIG 1 -0.717 2.475 2.254 0.00 0.00 +0.055 C BRANCH 32 33 ATOM 33 C LIG 1 -1.072 3.511 1.197 0.00 0.00 -0.038 A ATOM 34 C LIG 1 -0.115 4.430 0.675 0.00 0.00 -0.015 A ATOM 35 C LIG 1 -0.520 5.326 -0.347 0.00 0.00 -0.018 A ATOM 36 C LIG 1 0.399 6.238 -0.891 0.00 0.00 +0.008 A ATOM 37 C LIG 1 1.717 6.286 -0.441 0.00 0.00 +0.001 A ATOM 38 C LIG 1 2.132 5.422 0.563 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -1.840 5.300 -0.819 0.00 0.00 +0.008 A ATOM 40 C LIG 1 -2.768 4.405 -0.298 0.00 0.00 +0.001 A ATOM 41 C LIG 1 1.229 4.509 1.114 0.00 0.00 +0.009 A ATOM 42 C LIG 1 -2.388 3.518 0.702 0.00 0.00 +0.004 A ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 11