REMARK Name = BDB045458 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.699 -0.365 -0.264 0.00 0.00 +0.034 A ATOM 2 C LIG 1 -2.701 0.599 -0.104 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -3.928 0.479 -0.773 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -4.164 -0.627 -1.595 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -3.169 -1.591 -1.757 0.00 0.00 +0.003 A ATOM 6 C LIG 1 -1.943 -1.458 -1.097 0.00 0.00 +0.023 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -4.949 1.538 -0.558 0.00 0.00 +0.242 C ATOM 8 O LIG 1 -4.909 2.279 0.416 0.00 0.00 -0.270 OA ATOM 9 N LIG 1 -5.918 1.686 -1.511 0.00 0.00 -0.325 N ATOM 10 H LIG 1 -5.819 1.306 -2.441 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 -6.518 2.495 -1.405 0.00 0.00 +0.145 HD ENDBRANCH 3 7 BRANCH 1 13 ATOM 12 C LIG 1 0.641 -0.954 0.423 0.00 0.00 +0.217 C ATOM 13 N LIG 1 -0.496 -0.164 0.444 0.00 0.00 -0.285 N ATOM 14 H LIG 1 -0.453 0.675 1.012 0.00 0.00 +0.155 HD ATOM 15 O LIG 1 0.802 -1.984 -0.222 0.00 0.00 -0.275 OA BRANCH 12 16 ATOM 16 C LIG 1 1.715 -0.419 1.361 0.00 0.00 +0.096 C BRANCH 16 17 ATOM 17 C LIG 1 3.096 -1.032 1.113 0.00 0.00 +0.017 C BRANCH 17 18 ATOM 18 C LIG 1 3.724 -0.612 -0.215 0.00 0.00 +0.074 C BRANCH 18 20 ATOM 19 C LIG 1 5.662 1.054 0.118 0.00 0.00 +0.086 C ATOM 20 C LIG 1 4.203 0.824 -0.176 0.00 0.00 +0.130 C ATOM 21 O LIG 1 3.424 1.764 -0.335 0.00 0.00 -0.298 OA ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 1 13 TORSDOF 6