REMARK Name = BDB015593 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.393 -0.468 0.354 0.00 0.00 +0.081 A ATOM 2 N LIG 1 -0.242 -0.442 -0.982 0.00 0.00 -0.194 NA ATOM 3 C LIG 1 0.889 -0.972 -1.478 0.00 0.00 +0.326 A ATOM 4 N LIG 1 1.887 -1.492 -0.752 0.00 0.00 -0.178 NA ATOM 5 C LIG 1 1.718 -1.427 0.566 0.00 0.00 +0.145 A ATOM 6 C LIG 1 0.595 -0.943 1.185 0.00 0.00 +0.073 A ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 -4.346 2.728 0.079 0.00 0.00 +0.049 C ATOM 8 C LIG 1 -3.595 1.582 0.678 0.00 0.00 +0.015 A ATOM 9 C LIG 1 -4.258 0.861 1.813 0.00 0.00 +0.254 A ATOM 10 O LIG 1 -5.373 1.209 2.197 0.00 0.00 -0.267 OA ATOM 11 N LIG 1 -3.535 -0.201 2.369 0.00 0.00 -0.317 N ATOM 12 C LIG 1 -4.158 -0.974 3.438 0.00 0.00 +0.152 C ATOM 13 C LIG 1 -2.306 -0.608 1.877 0.00 0.00 +0.098 A ATOM 14 C LIG 1 -1.694 0.036 0.863 0.00 0.00 +0.017 A ATOM 15 C LIG 1 -2.389 1.165 0.255 0.00 0.00 +0.020 A ENDBRANCH 1 14 BRANCH 5 16 ATOM 16 N LIG 1 2.773 -2.014 1.277 0.00 0.00 -0.203 N ATOM 17 H LIG 1 3.170 -2.880 0.908 0.00 0.00 +0.175 HD BRANCH 16 18 ATOM 18 S LIG 1 3.631 -1.186 2.431 0.00 0.00 +0.047 S ATOM 19 O LIG 1 2.770 -0.216 3.072 0.00 0.00 -0.155 OA ATOM 20 O LIG 1 4.295 -2.213 3.216 0.00 0.00 -0.155 OA BRANCH 18 21 ATOM 21 C LIG 1 4.916 -0.312 1.492 0.00 0.00 +0.145 C ATOM 22 C LIG 1 5.907 0.320 2.470 0.00 0.00 +0.033 C ATOM 23 C LIG 1 4.335 0.758 0.566 0.00 0.00 +0.033 C ENDBRANCH 18 21 ENDBRANCH 16 18 ENDBRANCH 5 16 BRANCH 3 24 ATOM 24 O LIG 1 1.097 -0.997 -2.864 0.00 0.00 -0.419 OA BRANCH 24 25 ATOM 25 C LIG 1 0.063 -0.508 -3.627 0.00 0.00 +0.185 A ATOM 26 C LIG 1 -0.007 0.838 -3.990 0.00 0.00 +0.086 A ATOM 27 CL LIG 1 1.193 1.960 -3.482 0.00 0.00 -0.080 Cl ATOM 28 C LIG 1 -1.067 1.298 -4.785 0.00 0.00 +0.024 A ATOM 29 C LIG 1 -2.047 0.406 -5.227 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -1.969 -0.941 -4.878 0.00 0.00 +0.042 A ATOM 31 C LIG 1 -0.915 -1.390 -4.082 0.00 0.00 +0.167 A ATOM 32 F LIG 1 -0.850 -2.691 -3.757 0.00 0.00 -0.202 F ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 6