REMARK Name = BDB039828 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.486 1.474 0.178 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -1.496 0.575 0.647 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 -0.392 1.844 -0.617 0.00 0.00 +0.298 C ATOM 4 O LIG 1 -0.418 2.807 -1.368 0.00 0.00 -0.265 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.750 0.963 -0.455 0.00 0.00 +0.192 A ATOM 6 O LIG 1 1.827 1.159 -1.283 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 2.771 0.233 -0.966 0.00 0.00 +0.138 A ATOM 8 C LIG 1 2.325 -0.571 0.068 0.00 0.00 +0.021 A ATOM 9 C LIG 1 3.176 -1.579 0.531 0.00 0.00 +0.013 A ATOM 10 C LIG 1 4.436 -1.728 -0.083 0.00 0.00 +0.024 A ATOM 11 C LIG 1 4.884 -0.918 -1.149 0.00 0.00 +0.033 A ATOM 12 C LIG 1 4.016 0.103 -1.584 0.00 0.00 +0.070 A ATOM 13 C LIG 1 1.027 -0.098 0.396 0.00 0.00 +0.063 A BRANCH 11 14 ATOM 14 N LIG 1 6.157 -1.098 -1.714 0.00 0.00 -0.336 N ATOM 15 C LIG 1 6.543 -0.296 -2.875 0.00 0.00 +0.129 C ATOM 16 C LIG 1 6.770 -2.424 -1.636 0.00 0.00 +0.129 C ENDBRANCH 11 14 ENDBRANCH 3 5 BRANCH 1 17 ATOM 17 S LIG 1 -2.971 2.204 0.030 0.00 0.00 +0.079 S ATOM 18 O LIG 1 -3.496 1.938 -1.289 0.00 0.00 -0.150 OA ATOM 19 O LIG 1 -2.835 3.530 0.585 0.00 0.00 -0.150 OA BRANCH 17 21 ATOM 20 C LIG 1 -3.795 -0.069 1.388 0.00 0.00 +0.147 A ATOM 21 C LIG 1 -4.033 1.293 1.146 0.00 0.00 +0.162 A ATOM 22 C LIG 1 -5.115 1.938 1.782 0.00 0.00 +0.085 A ATOM 23 C LIG 1 -5.877 1.206 2.717 0.00 0.00 +0.014 A ATOM 24 C LIG 1 -5.597 -0.132 2.992 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -4.558 -0.770 2.325 0.00 0.00 +0.047 A BRANCH 22 26 ATOM 26 C LIG 1 -5.516 3.373 1.505 0.00 0.00 +0.419 C ATOM 27 F LIG 1 -6.816 3.611 1.857 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -4.791 4.274 2.216 0.00 0.00 -0.166 F ATOM 29 F LIG 1 -5.447 3.718 0.195 0.00 0.00 -0.166 F ENDBRANCH 22 26 BRANCH 20 31 ATOM 30 C LIG 1 -3.286 -1.600 -0.259 0.00 0.00 +0.277 C ATOM 31 O LIG 1 -2.770 -0.738 0.766 0.00 0.00 -0.493 OA ENDBRANCH 20 31 ENDBRANCH 17 21 ENDBRANCH 1 17 TORSDOF 6