REMARK Name = BDB047005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.200 0.701 0.082 0.00 0.00 +0.122 A ATOM 2 C LIG 1 0.538 0.107 -0.988 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -0.778 -0.332 -0.832 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -1.426 -0.209 0.406 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -0.734 0.354 1.485 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.582 0.793 1.327 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.507 1.072 -0.049 0.00 0.00 -0.477 OA BRANCH 7 9 ATOM 8 C LIG 1 2.205 3.477 0.499 0.00 0.00 +0.065 C ATOM 9 C LIG 1 2.755 2.435 -0.483 0.00 0.00 +0.181 C ATOM 10 C LIG 1 2.263 2.693 -1.912 0.00 0.00 +0.065 C BRANCH 9 11 ATOM 11 C LIG 1 4.297 2.595 -0.503 0.00 0.00 +0.275 C ATOM 12 N LIG 1 5.011 1.421 -0.203 0.00 0.00 -0.182 N ATOM 13 H LIG 1 4.475 0.584 0.015 0.00 0.00 +0.177 HD ATOM 14 O LIG 1 4.848 3.656 -0.767 0.00 0.00 -0.270 OA BRANCH 12 15 ATOM 15 S LIG 1 6.663 1.331 -0.142 0.00 0.00 +0.074 S ATOM 16 O LIG 1 7.132 2.111 0.982 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 7.191 1.495 -1.478 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 C LIG 1 6.868 -0.385 0.293 0.00 0.00 +0.109 A ATOM 19 C LIG 1 6.940 -0.752 1.640 0.00 0.00 +0.029 A ATOM 20 C LIG 1 7.098 -2.097 1.975 0.00 0.00 +0.002 A ATOM 21 C LIG 1 7.189 -3.062 0.969 0.00 0.00 +0.000 A ATOM 22 C LIG 1 7.129 -2.687 -0.374 0.00 0.00 +0.002 A ATOM 23 C LIG 1 6.971 -1.345 -0.719 0.00 0.00 +0.029 A ENDBRANCH 15 18 ENDBRANCH 12 15 ENDBRANCH 9 11 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 4 24 ATOM 24 C LIG 1 -2.854 -0.670 0.561 0.00 0.00 +0.054 C BRANCH 24 25 ATOM 25 C LIG 1 -3.848 0.398 0.099 0.00 0.00 +0.109 C BRANCH 25 26 ATOM 26 N LIG 1 -5.226 -0.028 0.256 0.00 0.00 -0.311 N ATOM 27 H LIG 1 -5.675 0.141 1.145 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 -5.808 -0.896 -0.646 0.00 0.00 +0.244 C ATOM 29 O LIG 1 -5.224 -1.339 -1.628 0.00 0.00 -0.270 OA BRANCH 28 30 ATOM 30 C LIG 1 -7.203 -1.324 -0.350 0.00 0.00 +0.037 A ATOM 31 C LIG 1 -7.630 -2.572 -0.823 0.00 0.00 +0.014 A ATOM 32 C LIG 1 -8.932 -3.014 -0.571 0.00 0.00 +0.021 A ATOM 33 C LIG 1 -9.810 -2.203 0.146 0.00 0.00 +0.041 A ATOM 34 CL LIG 1 -11.413 -2.744 0.457 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 -9.400 -0.952 0.607 0.00 0.00 +0.021 A ATOM 36 C LIG 1 -8.098 -0.508 0.357 0.00 0.00 +0.014 A ENDBRANCH 28 30 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 9