REMARK Name = BDB050794 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.047 -2.263 -1.029 0.00 0.00 +0.129 A ATOM 2 C LIG 1 1.105 -2.670 -0.314 0.00 0.00 +0.031 A ATOM 3 C LIG 1 2.365 -2.338 -0.833 0.00 0.00 +0.026 A ATOM 4 S LIG 1 3.619 -2.944 0.201 0.00 0.00 -0.096 S ATOM 5 C LIG 1 2.515 -3.607 1.310 0.00 0.00 +0.046 A ATOM 6 C LIG 1 2.512 -1.615 -2.049 0.00 0.00 -0.030 A ATOM 7 C LIG 1 1.331 -1.280 -2.744 0.00 0.00 +0.008 A ATOM 8 C LIG 1 1.215 -3.396 0.923 0.00 0.00 +0.020 A ATOM 9 C LIG 1 0.075 -1.600 -2.251 0.00 0.00 +0.046 A ENDROOT BRANCH 1 10 ATOM 10 O LIG 1 -1.290 -2.587 -0.531 0.00 0.00 -0.491 OA BRANCH 10 11 ATOM 11 C LIG 1 -2.086 -1.417 -0.290 0.00 0.00 +0.235 C BRANCH 11 12 ATOM 12 C LIG 1 -3.157 -1.775 0.735 0.00 0.00 +0.100 C BRANCH 12 15 ATOM 13 C LIG 1 -2.978 0.527 3.178 0.00 0.00 +0.088 C ATOM 14 C LIG 1 -3.924 0.307 2.070 0.00 0.00 +0.126 A ATOM 15 C LIG 1 -4.030 -0.620 1.055 0.00 0.00 +0.086 A ATOM 16 N LIG 1 -5.132 -0.330 0.283 0.00 0.00 -0.214 NA ATOM 17 C LIG 1 -5.658 0.740 0.851 0.00 0.00 +0.228 A ATOM 18 O LIG 1 -4.964 1.184 1.948 0.00 0.00 -0.440 OA BRANCH 17 19 ATOM 19 C LIG 1 -6.849 1.494 0.471 0.00 0.00 +0.037 A ATOM 20 C LIG 1 -7.266 2.633 1.177 0.00 0.00 +0.013 A ATOM 21 C LIG 1 -8.413 3.334 0.789 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -9.156 2.905 -0.309 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -8.756 1.776 -1.020 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -7.610 1.077 -0.633 0.00 0.00 +0.013 A ENDBRANCH 17 19 ENDBRANCH 12 15 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 C LIG 1 3.849 -1.200 -2.641 0.00 0.00 +0.079 C BRANCH 25 26 ATOM 26 C LIG 1 4.394 0.155 -2.146 0.00 0.00 +0.230 C BRANCH 26 27 ATOM 27 C LIG 1 3.400 1.287 -2.443 0.00 0.00 +0.334 C ATOM 28 O LIG 1 2.878 2.054 -1.650 0.00 0.00 -0.248 OA BRANCH 27 29 ATOM 29 O LIG 1 3.159 1.438 -3.767 0.00 0.00 -0.479 OA ATOM 30 H LIG 1 2.543 2.201 -3.797 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 BRANCH 26 31 ATOM 31 O LIG 1 4.799 0.012 -0.786 0.00 0.00 -0.365 OA BRANCH 31 32 ATOM 32 C LIG 1 5.575 1.103 -0.293 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 C LIG 1 6.093 0.750 1.108 0.00 0.00 +0.009 C ATOM 34 C LIG 1 6.776 1.958 1.746 0.00 0.00 +0.009 C ATOM 35 C LIG 1 7.057 -0.438 1.058 0.00 0.00 +0.009 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 26 31 ENDBRANCH 25 26 ENDBRANCH 6 25 TORSDOF 12