REMARK Name = BDB050946 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.577 -0.065 4.807 0.00 0.00 +0.167 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.796 -0.480 4.589 0.00 0.00 -0.299 N ATOM 3 C LIG 1 -1.395 -0.557 3.316 0.00 0.00 +0.059 A ATOM 4 C LIG 1 -2.757 -0.854 3.380 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -3.537 -0.956 2.237 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -2.933 -0.775 0.986 0.00 0.00 -0.024 A ATOM 7 C LIG 1 -1.558 -0.473 0.926 0.00 0.00 +0.010 A ATOM 8 S LIG 1 -3.284 -1.046 5.060 0.00 0.00 -0.027 S ATOM 9 C LIG 1 -0.782 -0.368 2.087 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -1.660 -0.679 5.658 0.00 0.00 +0.292 A ATOM 11 O LIG 1 -1.389 -0.597 6.846 0.00 0.00 -0.259 OA BRANCH 6 12 ATOM 12 C LIG 1 -3.686 -0.841 -0.278 0.00 0.00 +0.008 C ATOM 13 C LIG 1 -4.788 -1.581 -0.478 0.00 0.00 +0.009 C BRANCH 13 14 ATOM 14 C LIG 1 -5.501 -1.632 -1.764 0.00 0.00 -0.018 A ATOM 15 C LIG 1 -6.901 -1.596 -1.769 0.00 0.00 +0.053 A ATOM 16 C LIG 1 -7.600 -1.681 -2.971 0.00 0.00 +0.121 A ATOM 17 C LIG 1 -6.927 -1.814 -4.181 0.00 0.00 +0.090 A ATOM 18 C LIG 1 -5.538 -1.861 -4.175 0.00 0.00 +0.121 A ATOM 19 C LIG 1 -4.820 -1.776 -2.981 0.00 0.00 +0.053 A BRANCH 18 20 ATOM 20 O LIG 1 -4.901 -1.999 -5.377 0.00 0.00 -0.507 OA ATOM 21 H LIG 1 -3.944 -1.966 -5.221 0.00 0.00 +0.292 HD ENDBRANCH 18 20 BRANCH 16 22 ATOM 22 O LIG 1 -8.963 -1.633 -2.920 0.00 0.00 -0.507 OA ATOM 23 H LIG 1 -9.307 -1.748 -3.826 0.00 0.00 +0.292 HD ENDBRANCH 16 22 ENDBRANCH 13 14 ENDBRANCH 6 12 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 C LIG 1 0.686 1.433 5.123 0.00 0.00 +0.250 C BRANCH 24 25 ATOM 25 O LIG 1 2.001 1.931 4.849 0.00 0.00 -0.490 OA BRANCH 25 29 ATOM 26 C LIG 1 3.182 2.477 0.878 0.00 0.00 -0.044 A ATOM 27 C LIG 1 4.081 2.071 1.872 0.00 0.00 +0.007 A ATOM 28 C LIG 1 3.648 1.916 3.192 0.00 0.00 +0.046 A ATOM 29 C LIG 1 2.314 2.145 3.534 0.00 0.00 +0.121 A ATOM 30 C LIG 1 1.422 2.585 2.555 0.00 0.00 +0.046 A ATOM 31 C LIG 1 1.852 2.743 1.233 0.00 0.00 +0.007 A BRANCH 26 32 ATOM 32 C LIG 1 3.619 2.592 -0.564 0.00 0.00 +0.078 C BRANCH 32 33 ATOM 33 C LIG 1 3.243 1.360 -1.400 0.00 0.00 +0.231 C BRANCH 33 34 ATOM 34 C LIG 1 4.101 0.162 -0.968 0.00 0.00 +0.337 C ATOM 35 O LIG 1 3.645 -0.850 -0.444 0.00 0.00 -0.248 OA BRANCH 34 36 ATOM 36 O LIG 1 5.412 0.359 -1.286 0.00 0.00 -0.463 OA BRANCH 36 38 ATOM 37 C LIG 1 6.369 -1.741 -2.030 0.00 0.00 +0.048 C ATOM 38 C LIG 1 6.316 -0.698 -0.929 0.00 0.00 +0.229 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 39 ATOM 39 O LIG 1 3.396 1.704 -2.784 0.00 0.00 -0.356 OA BRANCH 39 40 ATOM 40 C LIG 1 2.892 0.720 -3.703 0.00 0.00 +0.274 C BRANCH 40 41 ATOM 41 C LIG 1 1.373 0.692 -3.877 0.00 0.00 +0.413 C ATOM 42 F LIG 1 0.884 1.898 -4.236 0.00 0.00 -0.168 F ATOM 43 F LIG 1 1.027 -0.189 -4.844 0.00 0.00 -0.168 F ATOM 44 F LIG 1 0.740 0.308 -2.743 0.00 0.00 -0.168 F ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 33 39 ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 16