REMARK Name = BDB006972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.286 0.636 1.427 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.663 1.644 1.461 0.00 0.00 -0.268 N ATOM 3 C LIG 1 1.757 1.948 0.631 0.00 0.00 +0.058 A ATOM 4 C LIG 1 2.447 3.054 1.126 0.00 0.00 +0.070 A ATOM 5 N LIG 1 3.547 3.604 0.572 0.00 0.00 -0.257 NA ATOM 6 C LIG 1 3.982 3.007 -0.560 0.00 0.00 +0.115 A ATOM 7 C LIG 1 3.364 1.904 -1.153 0.00 0.00 -0.023 A ATOM 8 C LIG 1 1.835 3.564 2.413 0.00 0.00 +0.025 C ATOM 9 C LIG 1 1.485 5.051 2.321 0.00 0.00 +0.019 C ATOM 10 C LIG 1 2.774 3.299 3.593 0.00 0.00 +0.019 C ATOM 11 C LIG 1 2.218 1.371 -0.536 0.00 0.00 +0.030 A ATOM 12 C LIG 1 0.566 2.689 2.496 0.00 0.00 +0.126 C ATOM 13 O LIG 1 -1.237 0.668 2.220 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 14 ATOM 14 C LIG 1 -0.121 -0.495 0.403 0.00 0.00 +0.181 C BRANCH 14 21 ATOM 15 C LIG 1 -1.701 -4.335 3.185 0.00 0.00 +0.025 C ATOM 16 C LIG 1 -1.536 -3.767 1.774 0.00 0.00 +0.065 C ATOM 17 N LIG 1 -2.813 -3.826 1.041 0.00 0.00 -0.310 NA ATOM 18 H LIG 1 -3.478 -4.445 1.499 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 -3.405 -2.505 0.800 0.00 0.00 +0.109 C ATOM 20 C LIG 1 -2.446 -1.394 0.268 0.00 0.00 +0.158 C ATOM 21 N LIG 1 -1.012 -1.659 0.563 0.00 0.00 -0.280 NA ATOM 22 C LIG 1 -0.859 -2.368 1.834 0.00 0.00 +0.104 C BRANCH 20 23 ATOM 23 C LIG 1 -2.672 -1.184 -1.258 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -3.855 -0.565 -1.663 0.00 0.00 -0.296 N ATOM 25 C LIG 1 -4.853 0.061 -0.788 0.00 0.00 +0.136 C ATOM 26 C LIG 1 -5.643 1.143 -1.534 0.00 0.00 +0.179 C ATOM 27 O LIG 1 -6.323 0.653 -2.696 0.00 0.00 -0.377 OA ATOM 28 C LIG 1 -5.643 -0.422 -3.361 0.00 0.00 +0.179 C ATOM 29 C LIG 1 -4.135 -0.462 -3.098 0.00 0.00 +0.136 C ATOM 30 O LIG 1 -1.840 -1.533 -2.102 0.00 0.00 -0.274 OA ENDBRANCH 20 23 ENDBRANCH 14 21 ENDBRANCH 1 14 BRANCH 7 31 ATOM 31 C LIG 1 3.915 1.301 -2.422 0.00 0.00 +0.071 C BRANCH 31 32 ATOM 32 C LIG 1 4.460 -0.096 -2.238 0.00 0.00 -0.043 A ATOM 33 C LIG 1 3.719 -1.211 -2.657 0.00 0.00 +0.004 A ATOM 34 C LIG 1 4.215 -2.502 -2.467 0.00 0.00 +0.000 A ATOM 35 C LIG 1 5.453 -2.692 -1.858 0.00 0.00 +0.000 A ATOM 36 C LIG 1 6.197 -1.592 -1.435 0.00 0.00 +0.000 A ATOM 37 C LIG 1 5.703 -0.300 -1.622 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 7 31 TORSDOF 5