REMARK Name = BDB046354 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.832 2.324 -1.252 0.00 0.00 +0.232 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -0.132 1.449 -1.835 0.00 0.00 -0.492 OA BRANCH 2 4 ATOM 3 C LIG 1 -2.298 0.549 -1.982 0.00 0.00 -0.002 A ATOM 4 C LIG 1 -1.453 1.571 -1.504 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -1.997 2.618 -0.752 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -3.364 2.649 -0.462 0.00 0.00 +0.050 A ATOM 7 C LIG 1 -4.196 1.627 -0.908 0.00 0.00 +0.129 A ATOM 8 C LIG 1 -3.672 0.592 -1.683 0.00 0.00 +0.053 A BRANCH 3 9 ATOM 9 C LIG 1 -1.768 -0.615 -2.792 0.00 0.00 +0.038 C BRANCH 9 11 ATOM 10 C LIG 1 -0.450 -1.799 -0.951 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -1.577 -1.894 -1.970 0.00 0.00 +0.001 C ENDBRANCH 9 11 ENDBRANCH 3 9 BRANCH 7 12 ATOM 12 O LIG 1 -5.534 1.735 -0.607 0.00 0.00 -0.456 OA BRANCH 12 13 ATOM 13 C LIG 1 -6.183 0.593 -0.193 0.00 0.00 +0.128 A ATOM 14 C LIG 1 -7.417 0.315 -0.781 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -8.136 -0.812 -0.384 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -7.628 -1.649 0.610 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -6.405 -1.358 1.214 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -5.683 -0.230 0.819 0.00 0.00 +0.046 A ENDBRANCH 12 13 ENDBRANCH 7 12 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 C LIG 1 1.211 1.863 0.150 0.00 0.00 +0.082 C BRANCH 19 20 ATOM 20 C LIG 1 2.356 2.696 0.716 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 O LIG 1 2.664 2.304 2.053 0.00 0.00 -0.492 OA BRANCH 21 22 ATOM 22 C LIG 1 3.517 1.255 2.257 0.00 0.00 +0.121 A ATOM 23 C LIG 1 4.098 0.454 1.270 0.00 0.00 +0.054 A ATOM 24 C LIG 1 4.954 -0.611 1.610 0.00 0.00 -0.003 A ATOM 25 C LIG 1 5.221 -0.849 2.966 0.00 0.00 +0.009 A ATOM 26 C LIG 1 4.647 -0.051 3.956 0.00 0.00 +0.004 A ATOM 27 C LIG 1 3.797 0.993 3.599 0.00 0.00 +0.045 A BRANCH 24 28 ATOM 28 C LIG 1 5.549 -1.468 0.578 0.00 0.00 +0.084 A ATOM 29 C LIG 1 6.809 -1.926 0.484 0.00 0.00 +0.208 A ATOM 30 N LIG 1 7.043 -2.710 -0.603 0.00 0.00 -0.287 N ATOM 31 H LIG 1 7.922 -3.143 -0.838 0.00 0.00 +0.172 HD ATOM 32 C LIG 1 5.965 -2.917 -1.430 0.00 0.00 +0.291 A ATOM 33 O LIG 1 5.954 -3.579 -2.453 0.00 0.00 -0.260 OA ATOM 34 S LIG 1 4.583 -2.048 -0.760 0.00 0.00 -0.023 S BRANCH 29 35 ATOM 35 O LIG 1 7.832 -1.677 1.342 0.00 0.00 -0.493 OA ATOM 36 H LIG 1 8.629 -2.093 0.979 0.00 0.00 +0.294 HD ENDBRANCH 29 35 ENDBRANCH 24 28 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 12