REMARK Name = BDB058858 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.523 0.872 0.659 0.00 0.00 -0.108 NA ATOM 2 H LIG 1 0.467 1.894 0.510 0.00 0.00 +0.172 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 -0.900 0.290 0.753 0.00 0.00 -0.228 N ATOM 4 H LIG 1 -0.984 -0.694 0.478 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 -1.922 1.175 0.454 0.00 0.00 +0.262 C ATOM 6 O LIG 1 -1.723 2.389 0.407 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 -3.268 0.612 0.174 0.00 0.00 +0.073 A ATOM 8 C LIG 1 -3.530 -0.759 0.181 0.00 0.00 +0.136 A ATOM 9 F LIG 1 -2.557 -1.646 0.442 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -4.807 -1.248 -0.088 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -5.845 -0.361 -0.369 0.00 0.00 +0.003 A ATOM 12 C LIG 1 -5.600 1.012 -0.381 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -4.318 1.498 -0.111 0.00 0.00 +0.016 A ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 14 ATOM 14 S LIG 1 1.457 0.205 -0.614 0.00 0.00 +0.075 S ATOM 15 O LIG 1 1.671 1.276 -1.559 0.00 0.00 -0.152 OA ATOM 16 O LIG 1 0.842 -1.057 -0.970 0.00 0.00 -0.152 OA BRANCH 14 18 ATOM 17 C LIG 1 4.061 -0.643 -0.670 0.00 0.00 +0.078 A ATOM 18 C LIG 1 3.018 -0.165 0.136 0.00 0.00 +0.124 A ATOM 19 C LIG 1 3.210 0.018 1.512 0.00 0.00 +0.030 A ATOM 20 C LIG 1 4.450 -0.270 2.084 0.00 0.00 +0.002 A ATOM 21 C LIG 1 5.494 -0.739 1.290 0.00 0.00 +0.001 A ATOM 22 C LIG 1 5.301 -0.927 -0.080 0.00 0.00 +0.021 A BRANCH 17 24 ATOM 23 N LIG 1 3.824 -1.070 -3.219 0.00 0.00 -0.191 NA ATOM 24 C LIG 1 3.912 -0.869 -2.080 0.00 0.00 +0.101 C ENDBRANCH 17 24 ENDBRANCH 14 18 ENDBRANCH 1 14 TORSDOF 5