REMARK Name = BDB052077 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.294 0.875 0.013 0.00 0.00 +0.117 A ATOM 2 S LIG 1 -1.323 -0.147 -0.906 0.00 0.00 -0.068 S ATOM 3 C LIG 1 -2.649 0.259 0.116 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -2.215 1.139 1.099 0.00 0.00 +0.089 A ATOM 5 N LIG 1 -0.880 1.511 1.006 0.00 0.00 -0.240 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -3.970 -0.294 -0.188 0.00 0.00 -0.009 A ATOM 7 C LIG 1 -5.039 0.557 -0.496 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -6.311 0.040 -0.773 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -6.532 -1.336 -0.747 0.00 0.00 +0.130 A ATOM 10 C LIG 1 -5.466 -2.188 -0.440 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -4.196 -1.675 -0.163 0.00 0.00 +0.012 A BRANCH 9 12 ATOM 12 O LIG 1 -7.712 -1.977 -0.994 0.00 0.00 -0.406 OA BRANCH 12 13 ATOM 13 C LIG 1 -8.839 -1.183 -1.324 0.00 0.00 +0.575 C ATOM 14 F LIG 1 -9.895 -1.999 -1.536 0.00 0.00 -0.133 F ATOM 15 F LIG 1 -9.154 -0.342 -0.316 0.00 0.00 -0.133 F ATOM 16 F LIG 1 -8.622 -0.475 -2.452 0.00 0.00 -0.133 F ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 17 ATOM 17 C LIG 1 -3.034 1.703 2.156 0.00 0.00 +0.038 A ATOM 18 C LIG 1 -2.858 3.007 2.579 0.00 0.00 +0.124 A ATOM 19 N LIG 1 -3.586 3.597 3.554 0.00 0.00 -0.243 NA ATOM 20 C LIG 1 -4.514 2.821 4.133 0.00 0.00 +0.221 A ATOM 21 N LIG 1 -4.769 1.540 3.829 0.00 0.00 -0.243 NA ATOM 22 C LIG 1 -4.009 1.007 2.844 0.00 0.00 +0.124 A ENDBRANCH 4 17 BRANCH 1 23 ATOM 23 C LIG 1 1.153 1.023 -0.357 0.00 0.00 +0.291 C BRANCH 23 24 ATOM 24 O LIG 1 1.800 -0.208 -0.033 0.00 0.00 -0.485 OA BRANCH 24 30 ATOM 25 C LIG 1 6.162 1.589 -1.628 0.00 0.00 +0.047 C ATOM 26 C LIG 1 5.315 0.483 -1.057 0.00 0.00 -0.005 A ATOM 27 C LIG 1 5.878 -0.768 -0.747 0.00 0.00 +0.124 A ATOM 28 C LIG 1 5.066 -1.772 -0.215 0.00 0.00 +0.049 A ATOM 29 C LIG 1 3.707 -1.533 0.005 0.00 0.00 +0.049 A ATOM 30 C LIG 1 3.137 -0.298 -0.300 0.00 0.00 +0.122 A ATOM 31 C LIG 1 3.944 0.709 -0.830 0.00 0.00 +0.052 A BRANCH 27 32 ATOM 32 O LIG 1 7.219 -0.896 -1.001 0.00 0.00 -0.481 OA BRANCH 32 33 ATOM 33 C LIG 1 7.823 -2.157 -0.699 0.00 0.00 +0.349 C BRANCH 33 34 ATOM 34 C LIG 1 9.298 -2.083 -1.057 0.00 0.00 +0.343 C ATOM 35 O LIG 1 10.082 -3.011 -0.920 0.00 0.00 -0.247 OA BRANCH 34 36 ATOM 36 O LIG 1 9.672 -0.876 -1.549 0.00 0.00 -0.478 OA ATOM 37 H LIG 1 8.891 -0.280 -1.574 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 27 32 ENDBRANCH 24 30 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 11