REMARK Name = BDB022785 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.332 -1.632 -1.634 0.00 0.00 +0.101 A ATOM 2 C LIG 1 0.802 -0.752 -0.609 0.00 0.00 +0.080 A ATOM 3 C LIG 1 0.005 0.373 -0.738 0.00 0.00 +0.122 A ATOM 4 N LIG 1 -0.861 0.118 -1.761 0.00 0.00 -0.266 N ATOM 5 N LIG 1 -0.670 -1.078 -2.338 0.00 0.00 -0.173 NA ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 1.873 -1.007 0.344 0.00 0.00 +0.248 C ATOM 7 N LIG 1 2.128 0.015 1.224 0.00 0.00 -0.307 N ATOM 8 H LIG 1 1.641 0.897 1.138 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 2.507 -2.058 0.345 0.00 0.00 -0.270 OA BRANCH 7 10 ATOM 10 C LIG 1 3.221 -0.019 2.160 0.00 0.00 +0.142 C BRANCH 10 11 ATOM 11 C LIG 1 4.506 0.495 1.541 0.00 0.00 -0.001 A ATOM 12 C LIG 1 4.795 1.851 1.248 0.00 0.00 +0.074 A ATOM 13 C LIG 1 6.060 2.176 0.720 0.00 0.00 +0.032 A ATOM 14 C LIG 1 7.006 1.183 0.455 0.00 0.00 +0.048 A ATOM 15 C LIG 1 6.720 -0.155 0.698 0.00 0.00 +0.121 A ATOM 16 C LIG 1 5.481 -0.489 1.239 0.00 0.00 +0.053 A BRANCH 12 17 ATOM 17 N LIG 1 3.856 2.908 1.440 0.00 0.00 -0.200 N ATOM 18 N LIG 1 2.566 2.716 1.803 0.00 0.00 -0.039 NA ATOM 19 N LIG 1 1.996 3.910 1.831 0.00 0.00 -0.023 NA ATOM 20 N LIG 1 2.889 4.885 1.492 0.00 0.00 -0.116 NA ATOM 21 C LIG 1 4.022 4.263 1.260 0.00 0.00 +0.250 A ENDBRANCH 12 17 BRANCH 15 22 ATOM 22 O LIG 1 7.721 -1.025 0.373 0.00 0.00 -0.495 OA ATOM 23 C LIG 1 7.431 -2.413 0.492 0.00 0.00 +0.277 C ENDBRANCH 15 22 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 2 6 BRANCH 1 24 ATOM 24 C LIG 1 0.849 -3.018 -1.929 0.00 0.00 +0.217 C BRANCH 24 26 ATOM 25 C LIG 1 0.800 -3.257 -4.290 0.00 0.00 +0.194 C ATOM 26 O LIG 1 0.239 -3.674 -3.053 0.00 0.00 -0.377 OA ENDBRANCH 24 26 ENDBRANCH 1 24 BRANCH 4 27 ATOM 27 C LIG 1 -1.911 0.997 -2.258 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 -3.173 0.835 -1.478 0.00 0.00 +0.010 A ATOM 29 C LIG 1 -3.713 1.845 -0.718 0.00 0.00 +0.121 A ATOM 30 N LIG 1 -4.855 1.725 -0.012 0.00 0.00 -0.222 NA ATOM 31 C LIG 1 -5.497 0.547 -0.061 0.00 0.00 +0.218 A ATOM 32 N LIG 1 -5.049 -0.493 -0.780 0.00 0.00 -0.222 NA ATOM 33 C LIG 1 -3.900 -0.334 -1.468 0.00 0.00 +0.121 A BRANCH 31 34 ATOM 34 N LIG 1 -6.679 0.410 0.626 0.00 0.00 -0.294 N ATOM 35 C LIG 1 -7.117 -0.941 0.999 0.00 0.00 +0.183 C ATOM 36 C LIG 1 -7.851 -0.745 2.329 0.00 0.00 +0.266 C ATOM 37 F LIG 1 -7.045 -1.053 3.375 0.00 0.00 -0.204 F ATOM 38 F LIG 1 -8.956 -1.511 2.431 0.00 0.00 -0.204 F ATOM 39 C LIG 1 -8.197 0.729 2.368 0.00 0.00 +0.096 C ATOM 40 C LIG 1 -6.980 1.352 1.695 0.00 0.00 +0.114 C ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 4 27 TORSDOF 10