REMARK Name = BDB064649 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.592 -0.431 1.312 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.847 0.720 1.278 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.302 1.621 1.414 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 1.095 -1.540 1.130 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 4.259 1.462 0.244 0.00 0.00 +0.227 C ATOM 6 N LIG 1 3.627 1.062 1.406 0.00 0.00 -0.287 N ATOM 7 C LIG 1 3.055 -0.250 1.755 0.00 0.00 +0.164 C ATOM 8 C LIG 1 3.131 -0.308 3.284 0.00 0.00 +0.065 C ATOM 9 C LIG 1 3.057 1.151 3.714 0.00 0.00 +0.134 C ATOM 10 C LIG 1 3.845 1.853 2.613 0.00 0.00 +0.140 C ATOM 11 O LIG 1 4.888 2.530 0.240 0.00 0.00 -0.275 OA BRANCH 9 12 ATOM 12 O LIG 1 3.631 1.312 4.999 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 3.626 2.263 5.210 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 4.122 0.705 -1.092 0.00 0.00 +0.146 C BRANCH 14 19 ATOM 15 C LIG 1 5.089 -4.329 -0.877 0.00 0.00 +0.069 C ATOM 16 C LIG 1 5.106 -2.849 -0.856 0.00 0.00 +0.081 A ATOM 17 N LIG 1 6.218 -2.193 -0.508 0.00 0.00 -0.083 NA ATOM 18 O LIG 1 5.906 -0.850 -0.590 0.00 0.00 -0.359 OA ATOM 19 C LIG 1 4.605 -0.703 -0.969 0.00 0.00 +0.150 A ATOM 20 C LIG 1 4.058 -1.953 -1.158 0.00 0.00 +0.071 A ENDBRANCH 14 19 BRANCH 14 21 ATOM 21 C LIG 1 2.734 0.861 -1.760 0.00 0.00 +0.002 C ATOM 22 C LIG 1 2.210 2.302 -1.678 0.00 0.00 +0.008 C ATOM 23 C LIG 1 2.777 0.466 -3.247 0.00 0.00 +0.008 C ENDBRANCH 14 21 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 24 ATOM 24 C LIG 1 -0.603 0.728 1.092 0.00 0.00 +0.163 C BRANCH 24 25 ATOM 25 C LIG 1 -1.093 2.071 1.662 0.00 0.00 +0.231 C ATOM 26 O LIG 1 -0.332 3.010 1.898 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 -2.428 2.187 1.907 0.00 0.00 -0.328 N ATOM 28 H LIG 1 -3.104 1.483 1.635 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 -2.774 3.075 2.246 0.00 0.00 +0.145 HD ENDBRANCH 24 25 BRANCH 24 30 ATOM 30 C LIG 1 -0.982 0.566 -0.388 0.00 0.00 +0.067 C BRANCH 30 31 ATOM 31 C LIG 1 -2.430 0.200 -0.612 0.00 0.00 -0.045 A ATOM 32 C LIG 1 -2.912 -1.054 -0.218 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -4.257 -1.386 -0.406 0.00 0.00 +0.009 A ATOM 34 C LIG 1 -5.154 -0.480 -0.995 0.00 0.00 -0.018 A ATOM 35 C LIG 1 -4.656 0.769 -1.396 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -3.311 1.106 -1.211 0.00 0.00 +0.004 A BRANCH 34 37 ATOM 37 C LIG 1 -6.570 -0.833 -1.193 0.00 0.00 -0.018 A ATOM 38 C LIG 1 -6.936 -2.017 -1.855 0.00 0.00 +0.008 A ATOM 39 C LIG 1 -8.279 -2.353 -2.044 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -9.281 -1.510 -1.572 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -8.942 -0.331 -0.913 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -7.598 0.004 -0.727 0.00 0.00 +0.008 A ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 2 24 TORSDOF 10