REMARK Name = BDB046234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.659 -0.809 -1.268 0.00 0.00 +0.082 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.440 -1.525 -0.498 0.00 0.00 +0.232 C BRANCH 2 3 ATOM 3 O LIG 1 -1.649 -1.493 -1.264 0.00 0.00 -0.492 OA BRANCH 3 5 ATOM 4 C LIG 1 -3.916 -1.541 -0.537 0.00 0.00 -0.002 A ATOM 5 C LIG 1 -2.692 -0.860 -0.641 0.00 0.00 +0.124 A ATOM 6 C LIG 1 -2.571 0.457 -0.185 0.00 0.00 +0.049 A ATOM 7 C LIG 1 -3.657 1.095 0.417 0.00 0.00 +0.050 A ATOM 8 C LIG 1 -4.875 0.425 0.530 0.00 0.00 +0.129 A ATOM 9 C LIG 1 -5.000 -0.887 0.072 0.00 0.00 +0.053 A BRANCH 4 10 ATOM 10 C LIG 1 -4.096 -2.953 -1.043 0.00 0.00 +0.038 C BRANCH 10 12 ATOM 11 C LIG 1 -2.822 -4.188 0.790 0.00 0.00 +0.004 C ATOM 12 C LIG 1 -4.150 -4.005 0.069 0.00 0.00 +0.001 C ENDBRANCH 10 12 ENDBRANCH 4 10 BRANCH 8 13 ATOM 13 O LIG 1 -5.974 0.982 1.142 0.00 0.00 -0.456 OA BRANCH 13 14 ATOM 14 C LIG 1 -6.332 2.256 0.760 0.00 0.00 +0.128 A ATOM 15 C LIG 1 -6.426 2.646 -0.579 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -6.830 3.944 -0.895 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -7.154 4.842 0.122 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -7.082 4.443 1.458 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -6.678 3.146 1.776 0.00 0.00 +0.046 A ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 3 5 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 1.986 -0.852 -0.522 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 O LIG 1 2.950 -0.148 -1.303 0.00 0.00 -0.490 OA BRANCH 21 22 ATOM 22 C LIG 1 4.240 -0.101 -0.846 0.00 0.00 +0.139 A ATOM 23 C LIG 1 5.183 0.526 -1.675 0.00 0.00 +0.083 A ATOM 24 CL LIG 1 4.731 1.202 -3.202 0.00 0.00 -0.080 Cl ATOM 25 C LIG 1 6.525 0.627 -1.291 0.00 0.00 +0.033 A ATOM 26 C LIG 1 6.951 0.105 -0.065 0.00 0.00 -0.004 A ATOM 27 C LIG 1 6.011 -0.520 0.763 0.00 0.00 +0.013 A ATOM 28 C LIG 1 4.668 -0.623 0.377 0.00 0.00 +0.048 A BRANCH 26 29 ATOM 29 C LIG 1 8.349 0.223 0.339 0.00 0.00 +0.084 A ATOM 30 C LIG 1 9.088 1.331 0.508 0.00 0.00 +0.208 A ATOM 31 N LIG 1 10.373 1.089 0.876 0.00 0.00 -0.287 N ATOM 32 H LIG 1 11.039 1.829 1.037 0.00 0.00 +0.172 HD ATOM 33 C LIG 1 10.722 -0.229 1.021 0.00 0.00 +0.291 A ATOM 34 O LIG 1 11.809 -0.674 1.344 0.00 0.00 -0.260 OA ATOM 35 S LIG 1 9.292 -1.210 0.658 0.00 0.00 -0.023 S BRANCH 30 36 ATOM 36 O LIG 1 8.724 2.632 0.375 0.00 0.00 -0.493 OA ATOM 37 H LIG 1 7.770 2.665 0.184 0.00 0.00 +0.294 HD ENDBRANCH 30 36 ENDBRANCH 26 29 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 12