REMARK Name = BDB028634 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.444 1.352 1.121 0.00 0.00 +0.190 A ATOM 2 C LIG 1 0.899 1.317 0.658 0.00 0.00 +0.082 A ATOM 3 C LIG 1 1.497 0.361 1.462 0.00 0.00 +0.171 A ATOM 4 C LIG 1 2.837 -0.024 1.381 0.00 0.00 +0.055 A ATOM 5 C LIG 1 3.627 0.612 0.404 0.00 0.00 -0.021 A ATOM 6 C LIG 1 3.054 1.582 -0.438 0.00 0.00 +0.026 A ATOM 7 O LIG 1 0.579 -0.138 2.328 0.00 0.00 -0.353 OA ATOM 8 C LIG 1 1.706 1.928 -0.311 0.00 0.00 +0.055 A ATOM 9 CL LIG 1 0.971 3.089 -1.323 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -0.638 0.478 2.114 0.00 0.00 -0.061 NA ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -1.435 2.177 0.606 0.00 0.00 -0.196 N ATOM 12 H LIG 1 -1.242 2.699 -0.247 0.00 0.00 +0.175 HD BRANCH 11 13 ATOM 13 S LIG 1 -3.072 1.961 0.882 0.00 0.00 +0.081 S ATOM 14 O LIG 1 -3.290 2.144 2.301 0.00 0.00 -0.150 OA ATOM 15 O LIG 1 -3.750 2.813 -0.078 0.00 0.00 -0.150 OA BRANCH 13 17 ATOM 16 C LIG 1 -4.128 -0.580 1.202 0.00 0.00 +0.150 A ATOM 17 C LIG 1 -3.393 0.290 0.393 0.00 0.00 +0.191 A ATOM 18 C LIG 1 -2.909 -0.167 -0.843 0.00 0.00 +0.150 A ATOM 19 C LIG 1 -3.104 -1.497 -1.231 0.00 0.00 +0.048 A ATOM 20 C LIG 1 -3.833 -2.361 -0.417 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -4.359 -1.898 0.787 0.00 0.00 +0.048 A BRANCH 16 23 ATOM 22 C LIG 1 -4.080 -0.666 3.508 0.00 0.00 +0.277 C ATOM 23 O LIG 1 -4.741 -0.157 2.348 0.00 0.00 -0.493 OA ENDBRANCH 16 23 BRANCH 18 24 ATOM 24 O LIG 1 -2.183 0.656 -1.665 0.00 0.00 -0.493 OA ATOM 25 C LIG 1 -2.929 0.994 -2.839 0.00 0.00 +0.277 C ENDBRANCH 18 24 ENDBRANCH 13 17 ENDBRANCH 11 13 ENDBRANCH 1 11 BRANCH 5 26 ATOM 26 C LIG 1 5.084 0.241 0.247 0.00 0.00 +0.178 C BRANCH 26 27 ATOM 27 N LIG 1 5.300 -0.576 -0.939 0.00 0.00 -0.267 N ATOM 28 N LIG 1 5.664 0.005 -2.102 0.00 0.00 -0.179 NA ATOM 29 C LIG 1 5.782 -1.024 -2.945 0.00 0.00 +0.134 A ATOM 30 C LIG 1 5.504 -2.257 -2.329 0.00 0.00 +0.041 A ATOM 31 C LIG 1 5.199 -1.937 -1.027 0.00 0.00 +0.108 A ENDBRANCH 26 27 ENDBRANCH 5 26 TORSDOF 7