REMARK Name = BDB054958 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.156 -1.193 0.393 0.00 0.00 +0.043 A ATOM 2 N LIG 1 -0.154 -1.095 0.864 0.00 0.00 -0.313 N ATOM 3 C LIG 1 -0.274 -0.698 2.170 0.00 0.00 +0.171 A ATOM 4 N LIG 1 -1.437 -0.618 2.739 0.00 0.00 -0.250 NA ATOM 5 C LIG 1 -2.329 -1.201 1.655 0.00 0.00 +0.165 C ATOM 6 S LIG 1 1.280 -0.315 2.855 0.00 0.00 -0.045 S ATOM 7 C LIG 1 -1.487 -1.186 0.308 0.00 0.00 +0.148 C ATOM 8 C LIG 1 2.037 -0.795 1.343 0.00 0.00 +0.097 A ENDROOT BRANCH 8 9 ATOM 9 C LIG 1 3.513 -0.809 1.251 0.00 0.00 +0.255 C ATOM 10 N LIG 1 4.115 0.299 0.682 0.00 0.00 -0.293 N ATOM 11 C LIG 1 5.568 0.305 0.508 0.00 0.00 +0.136 C ATOM 12 C LIG 1 5.971 1.169 -0.691 0.00 0.00 +0.179 C ATOM 13 O LIG 1 5.518 2.528 -0.610 0.00 0.00 -0.377 OA ATOM 14 C LIG 1 4.378 2.718 0.237 0.00 0.00 +0.179 C ATOM 15 C LIG 1 3.425 1.518 0.246 0.00 0.00 +0.136 C ATOM 16 O LIG 1 4.135 -1.796 1.637 0.00 0.00 -0.269 OA ENDBRANCH 8 9 BRANCH 5 17 ATOM 17 C LIG 1 -3.714 -0.592 1.598 0.00 0.00 -0.021 A ATOM 18 C LIG 1 -4.758 -1.292 0.969 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -6.035 -0.734 0.879 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -6.280 0.527 1.418 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 -7.853 1.215 1.301 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -5.261 1.232 2.051 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -3.983 0.673 2.142 0.00 0.00 +0.007 A ENDBRANCH 5 17 BRANCH 7 24 ATOM 24 C LIG 1 -1.810 -0.022 -0.622 0.00 0.00 -0.022 A ATOM 25 C LIG 1 -2.564 -0.263 -1.786 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -2.903 0.782 -2.649 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -2.499 2.081 -2.357 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 -2.915 3.367 -3.421 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 -1.762 2.345 -1.206 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -1.423 1.301 -0.342 0.00 0.00 +0.007 A ENDBRANCH 7 24 BRANCH 1 32 ATOM 31 C LIG 1 1.122 -3.225 -1.103 0.00 0.00 +0.014 C ATOM 32 C LIG 1 1.552 -1.764 -0.951 0.00 0.00 +0.031 C ATOM 33 C LIG 1 1.093 -0.930 -2.144 0.00 0.00 +0.014 C ENDBRANCH 1 32 TORSDOF 4