REMARK Name = BDB058857 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.318 -0.415 0.129 0.00 0.00 -0.108 NA ATOM 2 H LIG 1 -0.410 -0.675 -0.867 0.00 0.00 +0.172 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 1.111 -0.681 0.614 0.00 0.00 -0.228 N ATOM 4 H LIG 1 1.381 -0.180 1.463 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 2.039 -0.971 -0.370 0.00 0.00 +0.262 C ATOM 6 O LIG 1 1.697 -1.275 -1.512 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 3.478 -0.896 -0.005 0.00 0.00 +0.073 A ATOM 8 C LIG 1 3.918 -0.512 1.263 0.00 0.00 +0.136 A ATOM 9 F LIG 1 3.045 -0.182 2.227 0.00 0.00 -0.205 F ATOM 10 C LIG 1 5.278 -0.455 1.565 0.00 0.00 +0.039 A ATOM 11 C LIG 1 6.220 -0.783 0.591 0.00 0.00 +0.003 A ATOM 12 C LIG 1 5.797 -1.167 -0.681 0.00 0.00 +0.001 A ATOM 13 C LIG 1 4.433 -1.223 -0.979 0.00 0.00 +0.016 A ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 14 ATOM 14 S LIG 1 -0.797 1.226 0.270 0.00 0.00 +0.077 S ATOM 15 O LIG 1 -0.484 1.903 -0.969 0.00 0.00 -0.152 OA ATOM 16 O LIG 1 -0.255 1.696 1.532 0.00 0.00 -0.152 OA BRANCH 14 18 ATOM 17 C LIG 1 -3.307 0.447 -0.564 0.00 0.00 +0.146 A ATOM 18 C LIG 1 -2.556 1.099 0.425 0.00 0.00 +0.148 A ATOM 19 C LIG 1 -3.175 1.673 1.544 0.00 0.00 +0.032 A ATOM 20 C LIG 1 -4.559 1.596 1.685 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.316 0.948 0.712 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -4.696 0.376 -0.404 0.00 0.00 +0.047 A BRANCH 17 24 ATOM 23 C LIG 1 -3.385 -0.553 -2.731 0.00 0.00 +0.277 C ATOM 24 O LIG 1 -2.625 -0.102 -1.615 0.00 0.00 -0.493 OA ENDBRANCH 17 24 ENDBRANCH 14 18 ENDBRANCH 1 14 TORSDOF 5