REMARK Name = BDB056347 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.005 -0.598 1.015 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -0.930 0.450 0.684 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -1.350 1.558 0.303 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 0.414 0.242 0.983 0.00 0.00 -0.264 N ATOM 5 C LIG 1 1.106 -1.031 1.017 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.684 -2.167 0.286 0.00 0.00 +0.058 A ATOM 7 C LIG 1 1.554 -3.264 0.127 0.00 0.00 +0.025 A ATOM 8 C LIG 1 2.804 -3.287 0.737 0.00 0.00 +0.002 A ATOM 9 C LIG 1 3.196 -2.219 1.527 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -0.654 -2.300 -0.184 0.00 0.00 -0.268 N ATOM 11 C LIG 1 -0.942 -2.867 -1.423 0.00 0.00 +0.217 C ATOM 12 O LIG 1 -0.092 -3.116 -2.281 0.00 0.00 -0.276 OA ATOM 13 C LIG 1 -2.392 -3.153 -1.730 0.00 0.00 +0.109 C ATOM 14 C LIG 1 2.358 -1.109 1.663 0.00 0.00 +0.025 A ATOM 15 C LIG 1 -1.635 -2.056 0.871 0.00 0.00 +0.145 C ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 -4.447 -0.626 0.567 0.00 0.00 +0.230 C ATOM 17 N LIG 1 -3.180 -0.236 0.200 0.00 0.00 -0.301 N ATOM 18 H LIG 1 -3.090 0.660 -0.275 0.00 0.00 +0.150 HD ATOM 19 O LIG 1 -4.638 -1.423 1.485 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 C LIG 1 -5.616 0.045 -0.188 0.00 0.00 +0.137 C ATOM 21 C LIG 1 -5.334 0.353 -1.657 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 22 C LIG 1 -5.236 2.324 0.709 0.00 0.00 +0.101 C ATOM 23 N LIG 1 -6.146 1.196 0.572 0.00 0.00 -0.309 NA ATOM 24 H LIG 1 -6.404 0.864 1.504 0.00 0.00 +0.122 HD ENDBRANCH 20 23 ENDBRANCH 16 20 ENDBRANCH 1 17 BRANCH 4 25 ATOM 25 C LIG 1 1.254 1.471 0.976 0.00 0.00 +0.153 C BRANCH 25 26 ATOM 26 C LIG 1 2.409 1.527 -0.029 0.00 0.00 +0.020 A ATOM 27 C LIG 1 3.723 1.945 0.377 0.00 0.00 -0.010 A ATOM 28 C LIG 1 4.769 1.933 -0.585 0.00 0.00 -0.016 A ATOM 29 C LIG 1 6.077 2.305 -0.232 0.00 0.00 +0.023 A ATOM 30 C LIG 1 6.375 2.708 1.064 0.00 0.00 +0.018 A ATOM 31 C LIG 1 5.378 2.754 2.023 0.00 0.00 +0.016 A ATOM 32 BR LIG 1 8.141 3.206 1.516 0.00 0.00 -0.050 Br ATOM 33 C LIG 1 4.503 1.560 -1.904 0.00 0.00 +0.012 A ATOM 34 C LIG 1 3.218 1.212 -2.305 0.00 0.00 +0.046 A ATOM 35 C LIG 1 4.073 2.381 1.682 0.00 0.00 +0.010 A ATOM 36 C LIG 1 2.171 1.196 -1.385 0.00 0.00 +0.125 A BRANCH 36 37 ATOM 37 O LIG 1 0.878 0.913 -1.740 0.00 0.00 -0.495 OA ATOM 38 C LIG 1 0.689 0.127 -2.912 0.00 0.00 +0.277 C ENDBRANCH 36 37 ENDBRANCH 25 26 ENDBRANCH 4 25 TORSDOF 6