REMARK Name = BDB056364 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.512 0.155 0.767 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.758 0.124 1.599 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.954 -0.848 2.347 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 1.724 1.104 1.433 0.00 0.00 -0.264 N ATOM 5 C LIG 1 1.510 2.528 1.272 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.405 3.157 0.648 0.00 0.00 +0.058 A ATOM 7 C LIG 1 0.429 4.561 0.443 0.00 0.00 +0.025 A ATOM 8 C LIG 1 1.478 5.360 0.884 0.00 0.00 +0.002 A ATOM 9 C LIG 1 2.523 4.772 1.565 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -0.798 2.509 0.230 0.00 0.00 -0.263 N ATOM 11 C LIG 1 -1.342 2.804 -1.033 0.00 0.00 +0.251 C ATOM 12 O LIG 1 -0.728 3.364 -1.941 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 2.529 3.388 1.756 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -1.283 1.417 1.064 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -2.752 2.451 -1.313 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -3.053 1.708 -2.461 0.00 0.00 +0.016 A ATOM 17 C LIG 1 -4.383 1.407 -2.760 0.00 0.00 +0.039 A ATOM 18 C LIG 1 -5.395 1.869 -1.924 0.00 0.00 +0.123 A ATOM 19 F LIG 1 -6.671 1.580 -2.212 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -5.107 2.636 -0.798 0.00 0.00 +0.039 A ATOM 21 C LIG 1 -3.780 2.939 -0.493 0.00 0.00 +0.016 A ENDBRANCH 11 15 BRANCH 1 23 ATOM 22 C LIG 1 -2.221 -1.572 0.265 0.00 0.00 +0.230 C ATOM 23 N LIG 1 -1.269 -1.058 1.110 0.00 0.00 -0.301 N ATOM 24 H LIG 1 -0.813 -1.669 1.784 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -2.636 -0.934 -0.702 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 -2.802 -2.953 0.669 0.00 0.00 +0.137 C ATOM 27 C LIG 1 -1.707 -4.003 0.831 0.00 0.00 +0.034 C BRANCH 26 29 ATOM 28 C LIG 1 -4.895 -4.086 0.162 0.00 0.00 +0.101 C ATOM 29 N LIG 1 -3.736 -3.400 -0.388 0.00 0.00 -0.309 NA ATOM 30 H LIG 1 -4.047 -2.568 -0.903 0.00 0.00 +0.122 HD ENDBRANCH 26 29 ENDBRANCH 22 26 ENDBRANCH 1 23 BRANCH 4 31 ATOM 31 C LIG 1 3.107 0.576 1.468 0.00 0.00 +0.153 C BRANCH 31 32 ATOM 32 C LIG 1 3.392 -0.367 0.293 0.00 0.00 +0.020 A ATOM 33 C LIG 1 3.566 -1.779 0.458 0.00 0.00 -0.010 A ATOM 34 C LIG 1 3.799 -2.575 -0.697 0.00 0.00 -0.016 A ATOM 35 C LIG 1 3.968 -3.965 -0.588 0.00 0.00 +0.023 A ATOM 36 C LIG 1 3.912 -4.592 0.652 0.00 0.00 +0.018 A ATOM 37 C LIG 1 3.691 -3.846 1.798 0.00 0.00 +0.016 A ATOM 38 BR LIG 1 4.138 -6.464 0.775 0.00 0.00 -0.050 Br ATOM 39 C LIG 1 3.866 -1.979 -1.961 0.00 0.00 +0.012 A ATOM 40 C LIG 1 3.710 -0.606 -2.115 0.00 0.00 +0.046 A ATOM 41 C LIG 1 3.522 -2.461 1.700 0.00 0.00 +0.010 A ATOM 42 C LIG 1 3.464 0.195 -1.003 0.00 0.00 +0.125 A BRANCH 42 43 ATOM 43 O LIG 1 3.361 1.559 -1.111 0.00 0.00 -0.495 OA ATOM 44 C LIG 1 2.557 2.010 -2.202 0.00 0.00 +0.277 C ENDBRANCH 42 43 ENDBRANCH 31 32 ENDBRANCH 4 31 TORSDOF 7