REMARK Name = BDB049717 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.615 0.185 -1.607 0.00 0.00 -0.226 OA ATOM 2 C LIG 1 -0.165 0.005 -0.485 0.00 0.00 +0.401 C ATOM 3 N LIG 1 0.821 -0.882 -0.177 0.00 0.00 -0.279 N ATOM 4 H LIG 1 1.151 -0.868 0.777 0.00 0.00 +0.152 HD ENDROOT BRANCH 2 5 ATOM 5 O LIG 1 -0.540 0.653 0.639 0.00 0.00 -0.446 OA BRANCH 5 6 ATOM 6 C LIG 1 -1.588 1.616 0.479 0.00 0.00 +0.269 C BRANCH 6 7 ATOM 7 C LIG 1 -2.901 1.004 0.891 0.00 0.00 -0.010 A ATOM 8 C LIG 1 -3.284 0.977 2.240 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -4.493 0.393 2.621 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -5.327 -0.176 1.659 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -4.950 -0.167 0.318 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -3.741 0.417 -0.065 0.00 0.00 +0.007 A ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 2 5 BRANCH 3 13 ATOM 13 C LIG 1 1.509 -1.661 -1.185 0.00 0.00 +0.130 C BRANCH 13 14 ATOM 14 C LIG 1 2.496 -0.836 -2.022 0.00 0.00 +0.152 C BRANCH 14 15 ATOM 15 N LIG 1 3.594 -0.304 -1.236 0.00 0.00 -0.276 N ATOM 16 C LIG 1 4.635 -1.075 -0.761 0.00 0.00 +0.259 A ATOM 17 O LIG 1 4.814 -2.268 -0.945 0.00 0.00 -0.267 OA ATOM 18 C LIG 1 5.549 -0.250 0.054 0.00 0.00 +0.099 A ATOM 19 C LIG 1 5.103 1.004 0.134 0.00 0.00 +0.100 A ATOM 20 CL LIG 1 5.905 2.233 1.007 0.00 0.00 -0.074 Cl ATOM 21 S LIG 1 3.631 1.312 -0.715 0.00 0.00 +0.004 S ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 3 13 TORSDOF 6