REMARK Name = BDB045650 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.537 0.605 -0.059 0.00 0.00 +0.017 A ATOM 2 C LIG 1 3.703 -0.278 0.639 0.00 0.00 +0.012 A ATOM 3 C LIG 1 2.340 -0.005 0.807 0.00 0.00 +0.009 A ATOM 4 C LIG 1 1.767 1.162 0.282 0.00 0.00 -0.018 A ATOM 5 C LIG 1 2.606 2.047 -0.412 0.00 0.00 +0.009 A ATOM 6 C LIG 1 3.971 1.776 -0.580 0.00 0.00 +0.012 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 9.041 -1.404 0.356 0.00 0.00 +0.064 A ATOM 8 C LIG 1 7.919 -0.631 -0.004 0.00 0.00 +0.102 A ATOM 9 C LIG 1 8.061 0.350 -0.980 0.00 0.00 +0.067 A ATOM 10 N LIG 1 6.812 0.905 -1.092 0.00 0.00 -0.338 N ATOM 11 H LIG 1 6.557 1.641 -1.732 0.00 0.00 +0.167 HD ATOM 12 C LIG 1 5.959 0.279 -0.210 0.00 0.00 +0.139 A ATOM 13 C LIG 1 9.265 0.618 -1.636 0.00 0.00 +0.028 A ATOM 14 C LIG 1 10.370 -0.156 -1.269 0.00 0.00 +0.003 A ATOM 15 N LIG 1 6.613 -0.661 0.451 0.00 0.00 -0.227 NA ATOM 16 C LIG 1 10.264 -1.149 -0.292 0.00 0.00 +0.015 A BRANCH 7 20 ATOM 17 N LIG 1 7.768 -2.672 1.996 0.00 0.00 -0.325 N ATOM 18 H LIG 1 7.692 -3.383 2.708 0.00 0.00 +0.145 HD ATOM 19 H LIG 1 6.954 -2.112 1.753 0.00 0.00 +0.145 HD ATOM 20 C LIG 1 8.971 -2.465 1.387 0.00 0.00 +0.244 C ATOM 21 O LIG 1 9.954 -3.134 1.687 0.00 0.00 -0.270 OA ENDBRANCH 7 20 ENDBRANCH 1 12 BRANCH 4 22 ATOM 22 C LIG 1 0.335 1.452 0.459 0.00 0.00 -0.018 A ATOM 23 C LIG 1 -0.490 1.733 -0.642 0.00 0.00 +0.012 A ATOM 24 C LIG 1 -1.855 2.008 -0.479 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -2.423 2.011 0.791 0.00 0.00 +0.121 A ATOM 26 C LIG 1 -1.614 1.730 1.893 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -0.252 1.454 1.732 0.00 0.00 +0.012 A BRANCH 25 28 ATOM 28 O LIG 1 -3.731 2.256 1.098 0.00 0.00 -0.492 OA BRANCH 28 29 ATOM 29 C LIG 1 -4.627 2.635 0.055 0.00 0.00 +0.230 C BRANCH 29 30 ATOM 30 C LIG 1 -5.241 1.426 -0.654 0.00 0.00 +0.056 C BRANCH 30 31 ATOM 31 C LIG 1 -5.961 0.493 0.329 0.00 0.00 +0.087 C BRANCH 31 32 ATOM 32 N LIG 1 -6.568 -0.665 -0.347 0.00 0.00 -0.302 NA ATOM 33 C LIG 1 -7.793 -0.334 -1.077 0.00 0.00 +0.084 C ATOM 34 C LIG 1 -8.204 -1.508 -1.975 0.00 0.00 +0.015 C ATOM 35 C LIG 1 -7.940 -2.876 -1.342 0.00 0.00 +0.002 C ATOM 36 C LIG 1 -7.871 -2.768 0.173 0.00 0.00 +0.015 C ATOM 37 C LIG 1 -6.804 -1.757 0.617 0.00 0.00 +0.084 C ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 4 22 TORSDOF 8