REMARK Name = BDB052005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.726 0.817 -0.756 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -1.919 -0.522 -1.093 0.00 0.00 +0.040 A ATOM 3 S LIG 1 -0.374 -1.213 -1.464 0.00 0.00 -0.069 S ATOM 4 C LIG 1 0.402 0.258 -1.045 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.404 1.239 -0.703 0.00 0.00 -0.240 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -4.790 3.648 0.172 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -4.890 2.858 -0.976 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -3.892 1.932 -1.295 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -2.784 1.775 -0.456 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -2.677 2.581 0.684 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -3.676 3.510 1.000 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -5.766 5.357 1.504 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -5.835 4.509 0.365 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -3.068 -1.362 -1.192 0.00 0.00 +0.018 C ATOM 15 C LIG 1 -4.069 -1.300 -0.299 0.00 0.00 +0.009 C BRANCH 15 16 ATOM 16 C LIG 1 -5.273 -2.137 -0.371 0.00 0.00 -0.025 A ATOM 17 C LIG 1 -6.515 -1.558 -0.080 0.00 0.00 +0.008 A ATOM 18 C LIG 1 -7.682 -2.325 -0.114 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -7.616 -3.680 -0.428 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.385 -4.271 -0.704 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -5.217 -3.504 -0.671 0.00 0.00 +0.008 A ENDBRANCH 15 16 ENDBRANCH 2 14 BRANCH 4 22 ATOM 22 C LIG 1 1.896 0.375 -1.121 0.00 0.00 +0.291 C BRANCH 22 23 ATOM 23 O LIG 1 2.440 -0.421 -0.067 0.00 0.00 -0.485 OA BRANCH 23 24 ATOM 24 C LIG 1 3.802 -0.476 0.030 0.00 0.00 +0.122 A ATOM 25 C LIG 1 4.715 0.209 -0.769 0.00 0.00 +0.052 A ATOM 26 C LIG 1 6.100 0.061 -0.563 0.00 0.00 -0.005 A ATOM 27 C LIG 1 7.068 0.811 -1.438 0.00 0.00 +0.047 C ATOM 28 C LIG 1 6.568 -0.782 0.461 0.00 0.00 +0.124 A ATOM 29 C LIG 1 5.649 -1.464 1.260 0.00 0.00 +0.049 A ATOM 30 C LIG 1 4.277 -1.308 1.043 0.00 0.00 +0.049 A BRANCH 28 31 ATOM 31 O LIG 1 7.929 -0.862 0.585 0.00 0.00 -0.481 OA BRANCH 31 32 ATOM 32 C LIG 1 8.448 -1.692 1.615 0.00 0.00 +0.349 C BRANCH 32 33 ATOM 33 C LIG 1 9.965 -1.649 1.604 0.00 0.00 +0.343 C ATOM 34 O LIG 1 10.698 -1.023 0.857 0.00 0.00 -0.247 OA BRANCH 33 35 ATOM 35 O LIG 1 10.499 -2.427 2.573 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 11.466 -2.308 2.454 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