REMARK Name = BDB058629 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.956 -2.206 0.324 0.00 0.00 +0.136 A ATOM 2 S LIG 1 0.093 -3.423 -0.266 0.00 0.00 -0.061 S ATOM 3 C LIG 1 1.319 -2.241 -0.520 0.00 0.00 +0.042 A ATOM 4 C LIG 1 0.830 -0.994 -0.128 0.00 0.00 +0.080 A ATOM 5 C LIG 1 1.669 0.132 -0.241 0.00 0.00 +0.031 A ATOM 6 C LIG 1 2.967 -0.017 -0.741 0.00 0.00 +0.026 A ATOM 7 C LIG 1 3.428 -1.270 -1.133 0.00 0.00 +0.049 A ATOM 8 C LIG 1 2.620 -2.405 -1.025 0.00 0.00 +0.041 A ATOM 9 N LIG 1 -0.468 -0.990 0.347 0.00 0.00 -0.233 NA ENDROOT BRANCH 7 10 ATOM 10 N LIG 1 4.765 -1.411 -1.594 0.00 0.00 -0.216 N ATOM 11 H LIG 1 4.930 -1.980 -2.424 0.00 0.00 +0.174 HD BRANCH 10 12 ATOM 12 S LIG 1 5.982 -1.652 -0.446 0.00 0.00 +0.074 S ATOM 13 O LIG 1 5.420 -2.381 0.672 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 7.136 -2.168 -1.148 0.00 0.00 -0.150 OA BRANCH 12 15 ATOM 15 C LIG 1 6.373 -0.011 0.098 0.00 0.00 +0.127 A ATOM 16 C LIG 1 6.868 0.958 -0.780 0.00 0.00 +0.069 A ATOM 17 CL LIG 1 7.115 0.697 -2.468 0.00 0.00 -0.081 Cl ATOM 18 C LIG 1 7.169 2.236 -0.294 0.00 0.00 +0.042 A ATOM 19 C LIG 1 6.978 2.539 1.053 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 7.348 4.114 1.635 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 6.487 1.576 1.930 0.00 0.00 +0.022 A ATOM 22 C LIG 1 6.185 0.299 1.455 0.00 0.00 +0.032 A ENDBRANCH 12 15 ENDBRANCH 10 12 ENDBRANCH 7 10 BRANCH 1 23 ATOM 23 S LIG 1 -2.580 -2.571 0.861 0.00 0.00 -0.084 S BRANCH 23 24 ATOM 24 C LIG 1 -3.223 -0.932 1.370 0.00 0.00 +0.161 C BRANCH 24 25 ATOM 25 C LIG 1 -2.337 -0.262 2.413 0.00 0.00 +0.318 C ATOM 26 O LIG 1 -2.039 0.923 2.467 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 O LIG 1 -1.947 -1.083 3.413 0.00 0.00 -0.480 OA ATOM 28 H LIG 1 -1.396 -0.507 3.984 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 BRANCH 24 29 ATOM 29 C LIG 1 -3.527 0.012 0.191 0.00 0.00 +0.026 C BRANCH 29 30 ATOM 30 C LIG 1 -4.595 -0.521 -0.772 0.00 0.00 +0.002 C BRANCH 30 31 ATOM 31 C LIG 1 -4.929 0.453 -1.905 0.00 0.00 +0.000 C BRANCH 31 32 ATOM 32 C LIG 1 -5.535 1.801 -1.501 0.00 0.00 -0.000 C BRANCH 32 34 ATOM 33 C LIG 1 -6.841 1.716 0.694 0.00 0.00 +0.004 C ATOM 34 C LIG 1 -6.907 1.715 -0.826 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