REMARK Name = BDB028841 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.018 -0.424 -0.049 0.00 0.00 +0.041 A ATOM 2 C LIG 1 -1.076 0.604 0.050 0.00 0.00 +0.048 A ATOM 3 C LIG 1 0.275 0.292 -0.028 0.00 0.00 +0.098 A ATOM 4 N LIG 1 0.725 -0.969 -0.201 0.00 0.00 -0.249 NA ATOM 5 C LIG 1 -0.197 -1.950 -0.293 0.00 0.00 +0.113 A ATOM 6 C LIG 1 -1.560 -1.730 -0.225 0.00 0.00 +0.033 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -6.929 -0.840 0.047 0.00 0.00 +0.069 C ATOM 8 C LIG 1 -5.578 -0.245 0.080 0.00 0.00 +0.077 A ATOM 9 N LIG 1 -4.453 -1.027 -0.053 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 -3.452 -0.170 0.026 0.00 0.00 +0.227 A ATOM 11 O LIG 1 -3.845 1.132 0.201 0.00 0.00 -0.443 OA ATOM 12 C LIG 1 -5.205 1.069 0.234 0.00 0.00 +0.220 A ENDBRANCH 1 10 BRANCH 3 13 ATOM 13 S LIG 1 1.465 1.616 0.093 0.00 0.00 -0.093 S BRANCH 13 14 ATOM 14 C LIG 1 3.043 0.680 0.095 0.00 0.00 +0.139 C ATOM 15 C LIG 1 4.126 1.509 0.788 0.00 0.00 +0.233 C ATOM 16 O LIG 1 3.936 2.212 1.780 0.00 0.00 -0.274 OA ATOM 17 N LIG 1 5.406 1.370 0.298 0.00 0.00 -0.255 N ATOM 18 H LIG 1 6.120 1.886 0.793 0.00 0.00 +0.158 HD ATOM 19 C LIG 1 5.853 0.486 -0.650 0.00 0.00 +0.219 C ATOM 20 O LIG 1 7.052 0.340 -0.868 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 4.799 -0.342 -1.343 0.00 0.00 +0.098 C ATOM 22 C LIG 1 3.459 0.378 -1.346 0.00 0.00 +0.033 C ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 3