REMARK Name = BDB013573 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.069 -4.597 -1.553 0.00 0.00 +0.044 C ATOM 2 C LIG 1 0.855 -3.571 -0.960 0.00 0.00 -0.046 A ATOM 3 C LIG 1 0.442 -2.688 0.052 0.00 0.00 -0.028 A ATOM 4 C LIG 1 1.373 -1.770 0.577 0.00 0.00 +0.009 A ATOM 5 C LIG 1 2.682 -1.650 0.077 0.00 0.00 -0.039 A ATOM 6 C LIG 1 3.068 -2.530 -0.937 0.00 0.00 +0.004 A ATOM 7 C LIG 1 2.170 -3.479 -1.441 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.969 -2.646 0.609 0.00 0.00 +0.144 C BRANCH 8 9 ATOM 9 N LIG 1 -1.556 -1.287 0.480 0.00 0.00 -0.172 NA ATOM 10 S LIG 1 -2.423 -0.771 1.831 0.00 0.00 +0.061 S ATOM 11 O LIG 1 -3.648 -1.535 1.920 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 -1.498 -0.738 2.945 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 -2.824 0.902 1.385 0.00 0.00 +0.109 A ATOM 14 C LIG 1 -3.700 1.159 0.315 0.00 0.00 -0.020 A ATOM 15 C LIG 1 -3.966 2.501 -0.012 0.00 0.00 +0.018 A ATOM 16 C LIG 1 -3.379 3.564 0.700 0.00 0.00 +0.055 A ATOM 17 C LIG 1 -2.504 3.273 1.755 0.00 0.00 +0.014 A ATOM 18 C LIG 1 -4.399 0.064 -0.461 0.00 0.00 +0.041 C ATOM 19 C LIG 1 -3.542 -1.067 -1.089 0.00 0.00 +0.006 C ATOM 20 C LIG 1 -3.841 -1.154 -2.594 0.00 0.00 +0.009 C ATOM 21 C LIG 1 -2.228 1.950 2.098 0.00 0.00 +0.029 A ATOM 22 C LIG 1 -2.026 -0.951 -0.888 0.00 0.00 +0.113 C BRANCH 16 23 ATOM 23 C LIG 1 -3.667 4.995 0.306 0.00 0.00 +0.417 C ATOM 24 F LIG 1 -3.508 5.881 1.326 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -2.864 5.422 -0.706 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -4.945 5.168 -0.138 0.00 0.00 -0.166 F ENDBRANCH 16 23 ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 27 ATOM 27 C LIG 1 3.590 -0.572 0.675 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 2.936 0.826 0.683 0.00 0.00 -0.036 A ATOM 29 C LIG 1 2.405 1.473 -0.456 0.00 0.00 -0.045 A ATOM 30 C LIG 1 2.408 0.870 -1.835 0.00 0.00 +0.044 C ATOM 31 C LIG 1 1.761 2.717 -0.299 0.00 0.00 +0.022 A ATOM 32 C LIG 1 1.665 3.334 0.952 0.00 0.00 +0.052 A ATOM 33 C LIG 1 2.221 2.716 2.068 0.00 0.00 +0.019 A ATOM 34 C LIG 1 2.849 1.478 1.934 0.00 0.00 +0.006 A BRANCH 32 35 ATOM 35 C LIG 1 0.977 4.583 1.089 0.00 0.00 +0.099 C ATOM 36 N LIG 1 0.400 5.583 1.210 0.00 0.00 -0.191 NA ENDBRANCH 32 35 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 5.025 -0.465 0.133 0.00 0.00 +0.133 C BRANCH 37 38 ATOM 38 C LIG 1 5.881 -1.589 0.645 0.00 0.00 +0.306 C ATOM 39 O LIG 1 5.996 -1.948 1.804 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 6.590 -2.190 -0.330 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 7.110 -2.875 0.143 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 27 37 ENDBRANCH 5 27 TORSDOF 9