REMARK Name = BDB058638 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.129 0.139 -1.635 0.00 0.00 +0.136 A ATOM 2 S LIG 1 0.893 -0.595 -2.793 0.00 0.00 -0.061 S ATOM 3 C LIG 1 2.263 0.102 -2.019 0.00 0.00 +0.042 A ATOM 4 C LIG 1 1.831 0.844 -0.918 0.00 0.00 +0.080 A ATOM 5 C LIG 1 2.793 1.505 -0.131 0.00 0.00 +0.031 A ATOM 6 C LIG 1 4.151 1.400 -0.455 0.00 0.00 +0.026 A ATOM 7 C LIG 1 4.559 0.643 -1.551 0.00 0.00 +0.049 A ATOM 8 C LIG 1 3.622 -0.001 -2.362 0.00 0.00 +0.041 A ATOM 9 N LIG 1 0.463 0.857 -0.709 0.00 0.00 -0.233 NA ENDROOT BRANCH 7 10 ATOM 10 N LIG 1 5.946 0.571 -1.839 0.00 0.00 -0.216 N ATOM 11 H LIG 1 6.548 1.356 -1.597 0.00 0.00 +0.174 HD BRANCH 10 12 ATOM 12 S LIG 1 6.762 -0.898 -1.925 0.00 0.00 +0.074 S ATOM 13 O LIG 1 6.165 -1.739 -2.933 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 8.165 -0.540 -2.020 0.00 0.00 -0.150 OA BRANCH 12 15 ATOM 15 C LIG 1 6.524 -1.596 -0.304 0.00 0.00 +0.127 A ATOM 16 C LIG 1 5.529 -2.528 0.007 0.00 0.00 +0.069 A ATOM 17 CL LIG 1 4.328 -3.106 -1.086 0.00 0.00 -0.081 Cl ATOM 18 C LIG 1 5.451 -3.043 1.309 0.00 0.00 +0.042 A ATOM 19 C LIG 1 6.364 -2.647 2.283 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 6.257 -3.296 3.871 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 7.367 -1.734 1.977 0.00 0.00 +0.022 A ATOM 22 C LIG 1 7.448 -1.209 0.686 0.00 0.00 +0.032 A ENDBRANCH 12 15 ENDBRANCH 10 12 ENDBRANCH 7 10 BRANCH 1 23 ATOM 23 S LIG 1 -1.868 -0.059 -1.671 0.00 0.00 -0.084 S BRANCH 23 24 ATOM 24 C LIG 1 -2.394 1.423 -0.730 0.00 0.00 +0.161 C BRANCH 24 25 ATOM 25 C LIG 1 -1.937 2.692 -1.437 0.00 0.00 +0.318 C ATOM 26 O LIG 1 -1.649 2.843 -2.613 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 O LIG 1 -1.903 3.757 -0.605 0.00 0.00 -0.480 OA ATOM 28 H LIG 1 -1.588 4.488 -1.178 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 BRANCH 24 29 ATOM 29 C LIG 1 -3.922 1.465 -0.568 0.00 0.00 +0.026 C BRANCH 29 30 ATOM 30 C LIG 1 -4.479 0.353 0.329 0.00 0.00 +0.002 C BRANCH 30 31 ATOM 31 C LIG 1 -5.987 0.518 0.544 0.00 0.00 +0.000 C BRANCH 31 32 ATOM 32 C LIG 1 -6.552 -0.618 1.399 0.00 0.00 -0.000 C BRANCH 32 34 ATOM 33 C LIG 1 -8.516 0.649 2.422 0.00 0.00 +0.004 C ATOM 34 C LIG 1 -8.069 -0.539 1.584 0.00 0.00 -0.003 C ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 24 29 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 12