REMARK Name = BDB058630 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.413 -0.518 -1.257 0.00 0.00 +0.136 A ATOM 2 S LIG 1 1.892 -0.990 -2.815 0.00 0.00 -0.061 S ATOM 3 C LIG 1 0.270 -0.608 -2.384 0.00 0.00 +0.042 A ATOM 4 C LIG 1 0.248 -0.157 -1.062 0.00 0.00 +0.080 A ATOM 5 C LIG 1 -0.987 0.209 -0.491 0.00 0.00 +0.031 A ATOM 6 C LIG 1 -2.158 0.119 -1.251 0.00 0.00 +0.026 A ATOM 7 C LIG 1 -2.108 -0.324 -2.569 0.00 0.00 +0.049 A ATOM 8 C LIG 1 -0.899 -0.704 -3.159 0.00 0.00 +0.041 A ATOM 9 N LIG 1 1.478 -0.115 -0.429 0.00 0.00 -0.233 NA ENDROOT BRANCH 7 10 ATOM 10 N LIG 1 -3.313 -0.449 -3.313 0.00 0.00 -0.216 N ATOM 11 H LIG 1 -3.306 -0.133 -4.282 0.00 0.00 +0.174 HD BRANCH 10 12 ATOM 12 S LIG 1 -4.182 -1.896 -3.175 0.00 0.00 +0.072 S ATOM 13 O LIG 1 -3.259 -2.991 -2.971 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -5.117 -1.904 -4.281 0.00 0.00 -0.150 OA BRANCH 12 15 ATOM 15 C LIG 1 -5.120 -1.645 -1.692 0.00 0.00 +0.109 A ATOM 16 C LIG 1 -6.229 -0.801 -1.718 0.00 0.00 +0.029 A ATOM 17 C LIG 1 -6.970 -0.607 -0.550 0.00 0.00 +0.006 A ATOM 18 C LIG 1 -6.628 -1.249 0.659 0.00 0.00 -0.042 A ATOM 19 C LIG 1 -5.513 -2.107 0.645 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -4.765 -2.310 -0.520 0.00 0.00 +0.029 A BRANCH 18 21 ATOM 21 C LIG 1 -7.469 -1.001 1.925 0.00 0.00 -0.013 C ATOM 22 C LIG 1 -6.951 -1.746 3.176 0.00 0.00 +0.015 C ATOM 23 C LIG 1 -8.921 -1.468 1.682 0.00 0.00 +0.015 C ATOM 24 C LIG 1 -7.469 0.506 2.263 0.00 0.00 +0.015 C ENDBRANCH 18 21 ENDBRANCH 12 15 ENDBRANCH 10 12 ENDBRANCH 7 10 BRANCH 1 25 ATOM 25 S LIG 1 4.098 -0.577 -0.784 0.00 0.00 -0.084 S BRANCH 25 26 ATOM 26 C LIG 1 4.080 0.528 0.676 0.00 0.00 +0.161 C BRANCH 26 27 ATOM 27 C LIG 1 3.644 1.936 0.299 0.00 0.00 +0.318 C ATOM 28 O LIG 1 3.652 2.461 -0.803 0.00 0.00 -0.250 OA BRANCH 27 29 ATOM 29 O LIG 1 3.246 2.655 1.373 0.00 0.00 -0.480 OA ATOM 30 H LIG 1 2.993 3.520 0.987 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 BRANCH 26 31 ATOM 31 C LIG 1 5.448 0.547 1.380 0.00 0.00 +0.026 C BRANCH 31 32 ATOM 32 C LIG 1 6.594 1.177 0.574 0.00 0.00 +0.002 C BRANCH 32 33 ATOM 33 C LIG 1 7.911 1.118 1.355 0.00 0.00 +0.000 C BRANCH 33 34 ATOM 34 C LIG 1 9.057 1.877 0.678 0.00 0.00 -0.000 C BRANCH 34 36 ATOM 35 C LIG 1 10.679 2.005 -1.244 0.00 0.00 +0.004 C ATOM 36 C LIG 1 9.454 1.301 -0.681 0.00 0.00 -0.003 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 26 31 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 13