REMARK Name = BDB037797 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.280 -1.944 -0.507 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.036 -0.887 0.039 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.479 0.334 0.400 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.528 1.146 0.900 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.674 0.460 0.867 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.975 0.649 0.238 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.732 -0.690 0.360 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.387 -0.738 0.293 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.123 -1.746 -0.586 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.857 -2.432 -1.309 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.427 2.545 1.376 0.00 0.00 +0.269 C ATOM 12 N LIG 1 -2.577 3.304 1.575 0.00 0.00 -0.259 N ATOM 13 C LIG 1 -3.974 2.948 1.258 0.00 0.00 +0.202 C ATOM 14 C LIG 1 -4.898 3.966 1.926 0.00 0.00 +0.205 C ATOM 15 S LIG 1 -4.021 5.499 1.866 0.00 0.00 -0.012 S ATOM 16 O LIG 1 -4.290 6.120 0.588 0.00 0.00 -0.173 OA ATOM 17 O LIG 1 -4.218 6.192 3.121 0.00 0.00 -0.173 OA ATOM 18 C LIG 1 -2.408 4.730 1.830 0.00 0.00 +0.276 C ATOM 19 O LIG 1 -0.329 3.067 1.572 0.00 0.00 -0.268 OA BRANCH 13 20 ATOM 20 C LIG 1 -4.218 2.901 -0.202 0.00 0.00 +0.087 C ATOM 21 N LIG 1 -4.408 2.851 -1.346 0.00 0.00 -0.195 NA ENDBRANCH 13 20 ENDBRANCH 4 11 BRANCH 8 22 ATOM 22 C LIG 1 -3.557 -1.580 0.060 0.00 0.00 +0.114 C ATOM 23 C LIG 1 -3.993 -1.619 -1.409 0.00 0.00 +0.055 C ATOM 24 C LIG 1 -5.205 -2.523 -1.626 0.00 0.00 +0.162 C ATOM 25 O LIG 1 -5.514 -3.337 -0.494 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 -4.364 -3.969 0.056 0.00 0.00 +0.162 C ATOM 27 C LIG 1 -3.529 -2.929 0.786 0.00 0.00 +0.055 C ENDBRANCH 8 22 BRANCH 7 28 ATOM 28 N LIG 1 3.171 -0.575 0.117 0.00 0.00 -0.299 N ATOM 29 H LIG 1 3.501 -0.950 -0.769 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 4.059 -0.361 1.144 0.00 0.00 +0.245 C ATOM 31 O LIG 1 3.724 -0.204 2.313 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 5.495 -0.379 0.767 0.00 0.00 +0.037 A ATOM 33 C LIG 1 5.934 0.159 -0.453 0.00 0.00 +0.025 A ATOM 34 C LIG 1 7.295 0.121 -0.794 0.00 0.00 +0.056 A ATOM 35 C LIG 1 8.207 -0.449 0.113 0.00 0.00 +0.012 A ATOM 36 C LIG 1 7.771 -0.973 1.335 0.00 0.00 +0.001 A ATOM 37 C LIG 1 6.418 -0.934 1.665 0.00 0.00 +0.013 A BRANCH 34 38 ATOM 38 C LIG 1 7.782 0.708 -2.099 0.00 0.00 +0.417 C ATOM 39 F LIG 1 6.795 0.843 -3.033 0.00 0.00 -0.166 F ATOM 40 F LIG 1 8.322 1.953 -1.940 0.00 0.00 -0.166 F ATOM 41 F LIG 1 8.745 -0.051 -2.686 0.00 0.00 -0.166 F ENDBRANCH 34 38 ENDBRANCH 30 32 ENDBRANCH 7 28 BRANCH 6 42 ATOM 42 C LIG 1 1.378 1.411 -1.021 0.00 0.00 -0.001 C ATOM 43 C LIG 1 0.892 1.032 -2.402 0.00 0.00 +0.004 C ATOM 44 C LIG 1 0.452 2.332 -1.787 0.00 0.00 +0.004 C ENDBRANCH 6 42 BRANCH 1 46 ATOM 45 C LIG 1 -0.318 -4.433 -0.446 0.00 0.00 +0.025 C ATOM 46 C LIG 1 -0.760 -3.155 -1.159 0.00 0.00 +0.112 C ENDBRANCH 1 46 TORSDOF 8