REMARK Name = BDB050805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.458 2.416 0.993 0.00 0.00 -0.491 OA ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 -4.093 0.936 -0.496 0.00 0.00 -0.030 A ATOM 3 C LIG 1 -2.859 0.440 -0.999 0.00 0.00 +0.026 A ATOM 4 C LIG 1 -1.625 0.905 -0.523 0.00 0.00 +0.031 A ATOM 5 C LIG 1 -0.525 0.269 -1.198 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -0.927 -0.648 -2.136 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -1.634 1.884 0.501 0.00 0.00 +0.129 A ATOM 8 C LIG 1 -2.829 2.406 0.989 0.00 0.00 +0.046 A ATOM 9 S LIG 1 -2.621 -0.758 -2.228 0.00 0.00 -0.096 S ATOM 10 C LIG 1 -4.038 1.930 0.503 0.00 0.00 +0.008 A BRANCH 2 11 ATOM 11 C LIG 1 -5.459 0.455 -0.959 0.00 0.00 +0.079 C BRANCH 11 12 ATOM 12 C LIG 1 -6.034 -0.631 -0.034 0.00 0.00 +0.230 C BRANCH 12 14 ATOM 13 C LIG 1 -5.548 -2.852 0.663 0.00 0.00 +0.195 C ATOM 14 O LIG 1 -5.397 -1.871 -0.353 0.00 0.00 -0.368 OA ENDBRANCH 12 14 BRANCH 12 15 ATOM 15 C LIG 1 -7.554 -0.676 -0.227 0.00 0.00 +0.334 C ATOM 16 O LIG 1 -8.224 -1.587 -0.685 0.00 0.00 -0.248 OA BRANCH 15 17 ATOM 17 O LIG 1 -8.170 0.442 0.222 0.00 0.00 -0.479 OA ATOM 18 H LIG 1 -9.119 0.265 0.049 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 12 15 ENDBRANCH 11 12 ENDBRANCH 2 11 ENDBRANCH 1 7 BRANCH 1 19 ATOM 19 C LIG 1 0.049 1.589 2.054 0.00 0.00 +0.235 C BRANCH 19 20 ATOM 20 C LIG 1 1.466 2.044 2.394 0.00 0.00 +0.100 C BRANCH 20 21 ATOM 21 C LIG 1 2.447 1.644 1.350 0.00 0.00 +0.086 A ATOM 22 C LIG 1 2.795 2.282 0.178 0.00 0.00 +0.126 A ATOM 23 C LIG 1 2.379 3.523 -0.496 0.00 0.00 +0.088 C ATOM 24 O LIG 1 3.724 1.509 -0.460 0.00 0.00 -0.440 OA ATOM 25 C LIG 1 3.899 0.432 0.369 0.00 0.00 +0.228 A ATOM 26 N LIG 1 3.156 0.469 1.460 0.00 0.00 -0.214 NA BRANCH 25 27 ATOM 27 C LIG 1 4.853 -0.586 -0.063 0.00 0.00 +0.037 A ATOM 28 C LIG 1 5.567 -0.474 -1.265 0.00 0.00 +0.014 A ATOM 29 C LIG 1 6.474 -1.466 -1.655 0.00 0.00 +0.013 A ATOM 30 C LIG 1 6.692 -2.592 -0.847 0.00 0.00 +0.055 A ATOM 31 C LIG 1 5.973 -2.712 0.350 0.00 0.00 +0.013 A ATOM 32 C LIG 1 5.068 -1.718 0.737 0.00 0.00 +0.014 A BRANCH 30 33 ATOM 33 C LIG 1 7.654 -3.673 -1.279 0.00 0.00 +0.417 C ATOM 34 F LIG 1 7.051 -4.628 -2.039 0.00 0.00 -0.166 F ATOM 35 F LIG 1 8.690 -3.199 -2.026 0.00 0.00 -0.166 F ATOM 36 F LIG 1 8.224 -4.332 -0.232 0.00 0.00 -0.166 F ENDBRANCH 30 33 ENDBRANCH 25 27 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 11