REMARK Name = BDB039275 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.331 0.605 1.820 0.00 0.00 +0.047 C ATOM 2 C LIG 1 -1.501 0.996 0.380 0.00 0.00 -0.008 A ATOM 3 C LIG 1 -2.577 1.783 -0.047 0.00 0.00 +0.125 A ATOM 4 C LIG 1 -2.697 2.157 -1.385 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -1.773 1.696 -2.324 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -0.712 0.879 -1.925 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -0.589 0.523 -0.578 0.00 0.00 +0.021 A ENDROOT BRANCH 3 8 ATOM 8 O LIG 1 -3.477 2.253 0.868 0.00 0.00 -0.475 OA BRANCH 8 9 ATOM 9 C LIG 1 -4.721 1.537 0.919 0.00 0.00 +0.200 C ATOM 10 C LIG 1 -5.041 1.392 2.419 0.00 0.00 +0.067 C ATOM 11 C LIG 1 -5.807 2.441 0.310 0.00 0.00 +0.067 C BRANCH 9 12 ATOM 12 C LIG 1 -4.792 0.108 0.312 0.00 0.00 +0.348 C ATOM 13 O LIG 1 -4.470 -0.934 0.864 0.00 0.00 -0.247 OA BRANCH 12 14 ATOM 14 O LIG 1 -5.234 0.069 -0.963 0.00 0.00 -0.478 OA ATOM 15 H LIG 1 -5.144 -0.876 -1.210 0.00 0.00 +0.295 HD ENDBRANCH 12 14 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 6 16 ATOM 16 S LIG 1 0.437 0.292 -3.156 0.00 0.00 -0.118 S BRANCH 16 17 ATOM 17 C LIG 1 1.946 1.191 -2.645 0.00 0.00 +0.139 C BRANCH 17 18 ATOM 18 C LIG 1 2.768 0.418 -1.668 0.00 0.00 +0.113 A ATOM 19 S LIG 1 3.759 -0.895 -2.168 0.00 0.00 -0.050 S ATOM 20 C LIG 1 4.227 -1.095 -0.521 0.00 0.00 +0.132 A ATOM 21 N LIG 1 3.673 -0.204 0.281 0.00 0.00 -0.141 NA ATOM 22 N LIG 1 2.839 0.673 -0.379 0.00 0.00 -0.145 NA BRANCH 20 23 ATOM 23 C LIG 1 5.162 -2.145 -0.073 0.00 0.00 +0.011 A ATOM 24 C LIG 1 5.655 -3.155 -0.918 0.00 0.00 +0.033 A ATOM 25 C LIG 1 6.539 -4.125 -0.431 0.00 0.00 +0.077 A ATOM 26 CL LIG 1 7.122 -5.344 -1.499 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 6.939 -4.101 0.901 0.00 0.00 +0.142 A ATOM 28 F LIG 1 7.786 -5.023 1.381 0.00 0.00 -0.204 F ATOM 29 C LIG 1 6.465 -3.117 1.757 0.00 0.00 +0.040 A ATOM 30 C LIG 1 5.582 -2.147 1.272 0.00 0.00 +0.013 A ENDBRANCH 20 23 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 6 16 TORSDOF 8