REMARK Name = BDB065307 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.885 -2.849 0.132 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.601 -2.626 0.639 0.00 0.00 +0.026 A ATOM 3 C LIG 1 0.312 -3.688 0.693 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -0.060 -4.975 0.298 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -1.346 -5.200 -0.188 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.255 -4.141 -0.273 0.00 0.00 +0.013 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.668 -3.462 1.236 0.00 0.00 +0.247 C ATOM 8 N LIG 1 2.502 -2.560 0.570 0.00 0.00 -0.297 N ATOM 9 C LIG 1 2.319 -2.227 -0.845 0.00 0.00 +0.110 C ATOM 10 C LIG 1 3.450 -1.372 -1.407 0.00 0.00 +0.041 C ATOM 11 C LIG 1 3.804 -0.273 -0.405 0.00 0.00 +0.076 C ATOM 12 C LIG 1 4.280 -0.876 0.927 0.00 0.00 +0.041 C ATOM 13 C LIG 1 3.827 -2.321 1.130 0.00 0.00 +0.110 C ATOM 14 O LIG 1 1.982 -4.067 2.256 0.00 0.00 -0.270 OA BRANCH 11 15 ATOM 15 N LIG 1 4.816 0.592 -0.998 0.00 0.00 -0.311 N ATOM 16 H LIG 1 5.724 0.172 -1.171 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 5.057 1.799 -0.366 0.00 0.00 +0.215 A ATOM 18 N LIG 1 6.320 2.243 -0.440 0.00 0.00 -0.222 NA ATOM 19 C LIG 1 6.592 3.422 0.162 0.00 0.00 +0.131 A ATOM 20 C LIG 1 5.653 4.162 0.835 0.00 0.00 +0.054 A ATOM 21 BR LIG 1 6.063 5.795 1.662 0.00 0.00 -0.047 Br ATOM 22 C LIG 1 4.392 3.622 0.860 0.00 0.00 +0.131 A ATOM 23 N LIG 1 4.071 2.448 0.272 0.00 0.00 -0.222 NA ENDBRANCH 15 17 ENDBRANCH 11 15 ENDBRANCH 3 7 BRANCH 1 26 ATOM 24 N LIG 1 -2.381 -0.498 -0.212 0.00 0.00 -0.252 N ATOM 25 H LIG 1 -1.396 -0.384 -0.388 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 -2.899 -1.758 0.035 0.00 0.00 +0.250 C ATOM 27 O LIG 1 -4.081 -2.062 0.144 0.00 0.00 -0.270 OA BRANCH 24 33 ATOM 28 C LIG 1 -6.102 2.624 -0.283 0.00 0.00 +0.064 A ATOM 29 C LIG 1 -4.845 1.993 -0.334 0.00 0.00 +0.103 A ATOM 30 C LIG 1 -3.714 2.752 -0.621 0.00 0.00 +0.068 A ATOM 31 N LIG 1 -2.682 1.845 -0.594 0.00 0.00 -0.326 N ATOM 32 H LIG 1 -1.712 2.060 -0.761 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 -3.195 0.605 -0.304 0.00 0.00 +0.201 A ATOM 34 C LIG 1 -3.750 4.126 -0.865 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -5.005 4.742 -0.810 0.00 0.00 +0.003 A ATOM 36 N LIG 1 -4.493 0.674 -0.141 0.00 0.00 -0.214 NA ATOM 37 C LIG 1 -6.162 4.009 -0.525 0.00 0.00 +0.015 A BRANCH 28 41 ATOM 38 N LIG 1 -7.235 0.532 0.232 0.00 0.00 -0.325 N ATOM 39 H LIG 1 -8.061 -0.009 0.438 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 -6.332 0.054 0.195 0.00 0.00 +0.145 HD ATOM 41 C LIG 1 -7.345 1.875 0.014 0.00 0.00 +0.244 C ATOM 42 O LIG 1 -8.432 2.439 0.060 0.00 0.00 -0.270 OA ENDBRANCH 28 41 ENDBRANCH 24 33 ENDBRANCH 1 26 TORSDOF 6