REMARK Name = BDB034009 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.220 0.570 -2.094 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.890 -0.493 -1.525 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.428 -1.014 -0.787 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.782 1.434 -2.769 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.279 0.637 -1.760 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 2.568 0.884 -3.854 0.00 0.00 +0.213 C ATOM 7 N LIG 1 1.917 1.467 -2.787 0.00 0.00 -0.304 N ATOM 8 H LIG 1 1.437 2.338 -2.991 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 2.816 -0.313 -3.922 0.00 0.00 -0.276 OA BRANCH 6 11 ATOM 10 C LIG 1 3.739 1.256 -6.056 0.00 0.00 +0.013 C ATOM 11 C LIG 1 2.952 1.889 -4.923 0.00 0.00 +0.092 C ENDBRANCH 6 11 ENDBRANCH 5 7 BRANCH 5 12 ATOM 12 C LIG 1 1.438 1.240 -0.361 0.00 0.00 +0.094 C BRANCH 12 13 ATOM 13 C LIG 1 2.780 0.912 0.213 0.00 0.00 +0.082 A ATOM 14 S LIG 1 4.081 2.025 0.108 0.00 0.00 -0.072 S ATOM 15 C LIG 1 5.104 0.909 0.928 0.00 0.00 +0.039 A ATOM 16 C LIG 1 4.370 -0.238 1.232 0.00 0.00 +0.078 A ATOM 17 C LIG 1 5.011 -1.289 1.913 0.00 0.00 +0.029 A ATOM 18 C LIG 1 6.362 -1.170 2.265 0.00 0.00 +0.006 A ATOM 19 C LIG 1 7.096 -0.022 1.948 0.00 0.00 -0.044 A ATOM 20 C LIG 1 6.459 1.040 1.281 0.00 0.00 +0.021 A ATOM 21 N LIG 1 3.044 -0.222 0.827 0.00 0.00 -0.244 NA BRANCH 19 22 ATOM 22 C LIG 1 8.560 0.063 2.352 0.00 0.00 +0.013 C ATOM 23 C LIG 1 9.472 0.418 1.172 0.00 0.00 +0.012 C ATOM 24 C LIG 1 8.752 1.053 3.504 0.00 0.00 +0.012 C ENDBRANCH 19 22 ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 2 25 ATOM 25 C LIG 1 -2.353 -0.605 -1.581 0.00 0.00 +0.102 C BRANCH 25 26 ATOM 26 C LIG 1 -2.764 -2.087 -1.355 0.00 0.00 +0.011 C ATOM 27 C LIG 1 -4.284 -2.299 -1.298 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -4.653 -3.750 -0.967 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -3.616 -4.772 -1.429 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -2.894 -4.304 -2.682 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -2.145 -2.990 -2.452 0.00 0.00 +0.005 C ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 -2.979 0.382 -0.570 0.00 0.00 +0.182 C BRANCH 32 33 ATOM 33 O LIG 1 -2.632 -0.011 0.762 0.00 0.00 -0.377 OA BRANCH 33 34 ATOM 34 C LIG 1 -3.189 0.853 1.759 0.00 0.00 +0.175 C BRANCH 34 35 ATOM 35 C LIG 1 -4.626 0.432 2.120 0.00 0.00 +0.112 C BRANCH 35 36 ATOM 36 N LIG 1 -5.211 1.207 3.228 0.00 0.00 -0.296 NA ATOM 37 C LIG 1 -5.373 2.637 2.880 0.00 0.00 +0.112 C ATOM 38 C LIG 1 -6.476 3.313 3.710 0.00 0.00 +0.175 C ATOM 39 O LIG 1 -7.772 2.756 3.455 0.00 0.00 -0.377 OA ATOM 40 C LIG 1 -7.727 1.365 3.106 0.00 0.00 +0.175 C ATOM 41 C LIG 1 -6.501 0.635 3.677 0.00 0.00 +0.112 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 25 32 ENDBRANCH 2 25 TORSDOF 13