REMARK Name = BDB052590 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.229 2.083 -0.878 0.00 0.00 +0.191 A ATOM 2 N LIG 1 -2.177 1.259 -0.419 0.00 0.00 -0.215 NA ATOM 3 C LIG 1 -1.784 0.037 -0.005 0.00 0.00 +0.117 A ATOM 4 C LIG 1 -0.462 -0.368 -0.060 0.00 0.00 +0.130 A ATOM 5 C LIG 1 0.455 0.543 -0.575 0.00 0.00 +0.138 A ATOM 6 N LIG 1 0.069 1.770 -0.973 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -0.182 4.533 -1.563 0.00 0.00 +0.093 C ATOM 8 S LIG 1 -1.774 3.688 -1.406 0.00 0.00 -0.089 S ENDBRANCH 1 8 BRANCH 4 9 ATOM 9 C LIG 1 -0.029 -1.679 0.431 0.00 0.00 +0.343 C ATOM 10 O LIG 1 -0.245 -2.159 1.526 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 0.661 -2.354 -0.513 0.00 0.00 -0.477 OA ATOM 12 H LIG 1 0.851 -3.216 -0.080 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 4 9 BRANCH 5 13 ATOM 13 N LIG 1 1.828 0.227 -0.619 0.00 0.00 -0.328 N ATOM 14 H LIG 1 1.929 -0.715 -1.002 0.00 0.00 +0.147 HD BRANCH 13 15 ATOM 15 C LIG 1 2.690 1.202 -1.283 0.00 0.00 +0.106 C BRANCH 15 16 ATOM 16 C LIG 1 4.170 0.772 -1.236 0.00 0.00 +0.006 C ATOM 17 C LIG 1 4.458 -0.422 -2.167 0.00 0.00 +0.005 C ATOM 18 C LIG 1 5.796 -1.069 -1.834 0.00 0.00 +0.000 C ATOM 19 C LIG 1 5.817 -1.635 -0.413 0.00 0.00 +0.000 C ATOM 20 C LIG 1 4.854 -0.929 0.543 0.00 0.00 +0.000 C ATOM 21 C LIG 1 4.687 0.547 0.201 0.00 0.00 +0.005 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 5 13 BRANCH 3 22 ATOM 22 S LIG 1 -3.107 -1.056 0.513 0.00 0.00 -0.100 S BRANCH 22 23 ATOM 23 C LIG 1 -4.410 0.157 0.908 0.00 0.00 +0.111 C BRANCH 23 24 ATOM 24 C LIG 1 -5.624 -0.520 1.497 0.00 0.00 -0.037 A ATOM 25 C LIG 1 -5.701 -0.772 2.874 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -6.820 -1.407 3.417 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -7.869 -1.800 2.588 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -7.800 -1.563 1.217 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -6.682 -0.928 0.672 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 9