REMARK Name = BDB046230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.903 -0.024 -0.784 0.00 0.00 +0.044 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.281 -0.747 -0.143 0.00 0.00 +0.229 C BRANCH 2 3 ATOM 3 O LIG 1 -1.418 0.108 -0.257 0.00 0.00 -0.492 OA BRANCH 3 5 ATOM 4 C LIG 1 -3.699 0.555 0.134 0.00 0.00 -0.002 A ATOM 5 C LIG 1 -2.610 -0.339 0.256 0.00 0.00 +0.124 A ATOM 6 C LIG 1 -2.788 -1.583 0.872 0.00 0.00 +0.049 A ATOM 7 C LIG 1 -4.040 -1.954 1.364 0.00 0.00 +0.050 A ATOM 8 C LIG 1 -5.122 -1.090 1.231 0.00 0.00 +0.129 A ATOM 9 C LIG 1 -4.950 0.166 0.641 0.00 0.00 +0.053 A BRANCH 4 10 ATOM 10 C LIG 1 -3.475 1.904 -0.527 0.00 0.00 +0.038 C BRANCH 10 12 ATOM 11 C LIG 1 -4.321 4.126 -1.369 0.00 0.00 +0.004 C ATOM 12 C LIG 1 -4.691 2.825 -0.673 0.00 0.00 +0.001 C ENDBRANCH 10 12 ENDBRANCH 4 10 BRANCH 8 13 ATOM 13 O LIG 1 -6.320 -1.502 1.767 0.00 0.00 -0.456 OA BRANCH 13 14 ATOM 14 C LIG 1 -7.451 -1.327 1.001 0.00 0.00 +0.128 A ATOM 15 C LIG 1 -8.580 -0.822 1.648 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -9.768 -0.649 0.938 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -9.830 -0.994 -0.413 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -8.707 -1.519 -1.053 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -7.517 -1.695 -0.345 0.00 0.00 +0.046 A ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 3 5 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 2.186 -0.851 -0.808 0.00 0.00 +0.044 C BRANCH 20 21 ATOM 21 C LIG 1 2.755 -1.130 0.583 0.00 0.00 +0.229 C BRANCH 21 22 ATOM 22 O LIG 1 3.974 -1.868 0.482 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 5.153 -1.182 0.417 0.00 0.00 +0.121 A ATOM 24 C LIG 1 6.294 -1.981 0.500 0.00 0.00 +0.046 A ATOM 25 C LIG 1 7.572 -1.415 0.443 0.00 0.00 +0.013 A ATOM 26 C LIG 1 7.739 -0.032 0.296 0.00 0.00 -0.006 A ATOM 27 C LIG 1 6.586 0.762 0.205 0.00 0.00 +0.013 A ATOM 28 C LIG 1 5.305 0.194 0.263 0.00 0.00 +0.046 A BRANCH 26 29 ATOM 29 C LIG 1 9.083 0.556 0.245 0.00 0.00 +0.084 A ATOM 30 C LIG 1 10.173 0.114 -0.405 0.00 0.00 +0.208 A ATOM 31 N LIG 1 11.279 0.890 -0.243 0.00 0.00 -0.287 N ATOM 32 H LIG 1 12.184 0.713 -0.646 0.00 0.00 +0.172 HD ATOM 33 C LIG 1 11.116 1.994 0.558 0.00 0.00 +0.291 A ATOM 34 O LIG 1 11.970 2.818 0.839 0.00 0.00 -0.260 OA ATOM 35 S LIG 1 9.444 2.026 1.121 0.00 0.00 -0.023 S BRANCH 30 36 ATOM 36 O LIG 1 10.262 -0.994 -1.186 0.00 0.00 -0.493 OA ATOM 37 H LIG 1 11.146 -1.003 -1.585 0.00 0.00 +0.294 HD ENDBRANCH 30 36 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 13