REMARK Name = BDB052051 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.558 0.839 -0.723 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -1.752 -0.525 -0.910 0.00 0.00 +0.047 A ATOM 3 S LIG 1 -0.246 -1.257 -1.315 0.00 0.00 -0.068 S ATOM 4 C LIG 1 0.541 0.261 -1.164 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.244 1.273 -0.861 0.00 0.00 -0.240 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -4.551 3.707 0.332 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -4.814 2.750 -0.650 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -3.845 1.808 -1.010 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -2.597 1.803 -0.378 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -2.331 2.775 0.595 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -3.302 3.719 0.953 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -5.357 5.573 1.564 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -5.584 4.566 0.586 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -2.942 -1.369 -0.776 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -3.647 -1.407 0.434 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -4.796 -2.195 0.571 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -5.254 -2.958 -0.502 0.00 0.00 +0.120 A ATOM 18 C LIG 1 -4.553 -2.926 -1.710 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -3.406 -2.138 -1.849 0.00 0.00 +0.012 A BRANCH 17 20 ATOM 20 O LIG 1 -6.357 -3.766 -0.503 0.00 0.00 -0.495 OA ATOM 21 C LIG 1 -7.107 -3.831 0.703 0.00 0.00 +0.277 C ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 22 ATOM 22 C LIG 1 2.017 0.376 -1.402 0.00 0.00 +0.291 C BRANCH 22 23 ATOM 23 O LIG 1 2.675 -0.275 -0.315 0.00 0.00 -0.484 OA BRANCH 23 24 ATOM 24 C LIG 1 4.042 -0.346 -0.346 0.00 0.00 +0.140 A ATOM 25 C LIG 1 4.659 -1.095 0.670 0.00 0.00 +0.086 A ATOM 26 CL LIG 1 3.723 -1.893 1.889 0.00 0.00 -0.080 Cl ATOM 27 C LIG 1 6.052 -1.227 0.729 0.00 0.00 +0.069 A ATOM 28 C LIG 1 6.849 -0.607 -0.229 0.00 0.00 +0.123 A ATOM 29 C LIG 1 6.241 0.142 -1.238 0.00 0.00 +0.049 A ATOM 30 C LIG 1 4.849 0.276 -1.300 0.00 0.00 +0.051 A BRANCH 28 31 ATOM 31 O LIG 1 8.213 -0.649 -0.296 0.00 0.00 -0.481 OA BRANCH 31 32 ATOM 32 C LIG 1 8.892 -1.392 0.710 0.00 0.00 +0.349 C BRANCH 32 33 ATOM 33 C LIG 1 10.391 -1.329 0.483 0.00 0.00 +0.343 C ATOM 34 O LIG 1 10.996 -0.751 -0.404 0.00 0.00 -0.247 OA BRANCH 33 35 ATOM 35 O LIG 1 11.073 -2.024 1.421 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 12.012 -1.903 1.162 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 11