REMARK Name = BDB052045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.913 -0.831 0.423 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -2.146 0.538 0.470 0.00 0.00 +0.047 A ATOM 3 S LIG 1 -0.670 1.348 0.841 0.00 0.00 -0.068 S ATOM 4 C LIG 1 0.158 -0.156 0.859 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.594 -1.214 0.637 0.00 0.00 -0.240 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -4.801 -3.873 -0.414 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -5.115 -2.832 0.462 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -4.181 -1.831 0.749 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -2.918 -1.853 0.150 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -2.602 -2.908 -0.716 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -3.537 -3.910 -1.001 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -5.536 -5.858 -1.496 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -5.805 -4.782 -0.605 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -3.351 1.334 0.224 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -4.029 1.229 -0.996 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -5.187 1.976 -1.230 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -5.688 2.840 -0.254 0.00 0.00 +0.120 A ATOM 18 C LIG 1 -5.018 2.951 0.965 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -3.858 2.202 1.201 0.00 0.00 +0.012 A BRANCH 17 20 ATOM 20 O LIG 1 -6.825 3.510 -0.612 0.00 0.00 -0.495 OA ATOM 21 C LIG 1 -7.369 4.410 0.344 0.00 0.00 +0.277 C ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 22 ATOM 22 C LIG 1 1.629 -0.209 1.147 0.00 0.00 +0.291 C BRANCH 22 23 ATOM 23 O LIG 1 2.305 0.374 0.033 0.00 0.00 -0.485 OA BRANCH 23 24 ATOM 24 C LIG 1 3.668 0.452 0.103 0.00 0.00 +0.122 A ATOM 25 C LIG 1 4.270 1.102 -0.976 0.00 0.00 +0.052 A ATOM 26 C LIG 1 5.663 1.259 -1.044 0.00 0.00 -0.005 A ATOM 27 C LIG 1 6.277 1.967 -2.221 0.00 0.00 +0.047 C ATOM 28 C LIG 1 6.466 0.749 -0.012 0.00 0.00 +0.124 A ATOM 29 C LIG 1 5.863 0.096 1.067 0.00 0.00 +0.049 A ATOM 30 C LIG 1 4.470 -0.052 1.124 0.00 0.00 +0.049 A BRANCH 28 31 ATOM 31 O LIG 1 7.813 0.945 -0.159 0.00 0.00 -0.481 OA BRANCH 31 32 ATOM 32 C LIG 1 8.676 0.410 0.831 0.00 0.00 +0.349 C BRANCH 32 33 ATOM 33 C LIG 1 10.137 0.697 0.498 0.00 0.00 +0.343 C ATOM 34 O LIG 1 10.542 1.311 -0.477 0.00 0.00 -0.247 OA BRANCH 33 35 ATOM 35 O LIG 1 10.993 0.190 1.424 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 10.564 -0.284 2.161 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