REMARK Name = BDB054711 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.160 -0.689 0.613 0.00 0.00 +0.090 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.657 -0.840 0.799 0.00 0.00 +0.026 A ATOM 3 C LIG 1 2.359 -0.969 1.990 0.00 0.00 +0.050 A ATOM 4 C LIG 1 1.793 -0.998 3.365 0.00 0.00 +0.066 C ATOM 5 N LIG 1 3.733 -1.076 1.854 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 4.091 -1.039 0.586 0.00 0.00 +0.109 A ATOM 7 S LIG 1 2.777 -0.849 -0.505 0.00 0.00 -0.071 S BRANCH 6 8 ATOM 8 C LIG 1 5.494 -1.133 0.127 0.00 0.00 +0.007 A ATOM 9 C LIG 1 6.519 -1.153 1.088 0.00 0.00 +0.011 A ATOM 10 C LIG 1 7.866 -1.241 0.718 0.00 0.00 +0.013 A ATOM 11 C LIG 1 8.229 -1.306 -0.632 0.00 0.00 +0.055 A ATOM 12 C LIG 1 7.215 -1.299 -1.599 0.00 0.00 +0.013 A ATOM 13 C LIG 1 5.867 -1.211 -1.224 0.00 0.00 +0.011 A BRANCH 11 14 ATOM 14 C LIG 1 9.678 -1.424 -1.037 0.00 0.00 +0.417 C ATOM 15 F LIG 1 10.083 -2.719 -1.139 0.00 0.00 -0.166 F ATOM 16 F LIG 1 9.942 -0.852 -2.245 0.00 0.00 -0.166 F ATOM 17 F LIG 1 10.531 -0.833 -0.154 0.00 0.00 -0.166 F ENDBRANCH 11 14 ENDBRANCH 6 8 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 S LIG 1 -0.492 -1.797 -0.710 0.00 0.00 -0.117 S BRANCH 18 24 ATOM 19 C LIG 1 -4.936 -2.220 2.131 0.00 0.00 +0.047 C ATOM 20 C LIG 1 -4.272 -1.797 0.849 0.00 0.00 -0.008 A ATOM 21 C LIG 1 -5.024 -1.234 -0.198 0.00 0.00 +0.124 A ATOM 22 C LIG 1 -4.384 -0.865 -1.383 0.00 0.00 +0.047 A ATOM 23 C LIG 1 -3.005 -1.047 -1.528 0.00 0.00 +0.018 A ATOM 24 C LIG 1 -2.248 -1.589 -0.489 0.00 0.00 +0.009 A ATOM 25 C LIG 1 -2.887 -1.977 0.690 0.00 0.00 +0.021 A BRANCH 21 26 ATOM 26 O LIG 1 -6.364 -1.096 0.047 0.00 0.00 -0.481 OA BRANCH 26 27 ATOM 27 C LIG 1 -7.174 -0.562 -0.992 0.00 0.00 +0.349 C BRANCH 27 28 ATOM 28 C LIG 1 -8.622 -0.498 -0.543 0.00 0.00 +0.343 C ATOM 29 O LIG 1 -9.096 -0.833 0.529 0.00 0.00 -0.247 OA BRANCH 28 30 ATOM 30 O LIG 1 -9.427 0.006 -1.506 0.00 0.00 -0.478 OA ATOM 31 H LIG 1 -10.317 -0.010 -1.093 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 18 24 ENDBRANCH 1 18 BRANCH 1 32 ATOM 32 C LIG 1 -0.267 0.789 0.493 0.00 0.00 +0.024 C BRANCH 32 33 ATOM 33 C LIG 1 0.035 1.484 -0.839 0.00 0.00 +0.036 C BRANCH 33 34 ATOM 34 C LIG 1 -0.508 2.894 -0.849 0.00 0.00 -0.047 A ATOM 35 C LIG 1 0.312 3.974 -0.497 0.00 0.00 +0.003 A ATOM 36 C LIG 1 -0.197 5.274 -0.489 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -1.529 5.504 -0.826 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -2.355 4.436 -1.170 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -1.848 3.136 -1.180 0.00 0.00 +0.003 A ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 12