REMARK Name = BDB003939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.525 -3.409 -0.258 0.00 0.00 -0.018 A ATOM 2 C LIG 1 -0.570 -2.867 -0.958 0.00 0.00 +0.042 A ATOM 3 C LIG 1 -1.363 -3.668 -1.790 0.00 0.00 +0.013 A ATOM 4 C LIG 1 -1.082 -5.027 -1.918 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -0.005 -5.581 -1.228 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.795 -4.779 -0.408 0.00 0.00 +0.006 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.870 -1.420 -0.880 0.00 0.00 +0.247 C ATOM 8 N LIG 1 -2.045 -1.031 -0.273 0.00 0.00 -0.296 N ATOM 9 C LIG 1 -2.398 0.375 -0.163 0.00 0.00 +0.124 C ATOM 10 C LIG 1 -3.825 0.393 0.410 0.00 0.00 +0.064 C ATOM 11 C LIG 1 -4.844 0.305 -0.735 0.00 0.00 +0.227 C ATOM 12 O LIG 1 -5.616 -0.642 -0.876 0.00 0.00 -0.275 OA ATOM 13 N LIG 1 -4.809 1.303 -1.674 0.00 0.00 -0.256 N ATOM 14 H LIG 1 -5.227 0.950 -2.530 0.00 0.00 +0.157 HD ATOM 15 C LIG 1 -5.465 2.485 -1.474 0.00 0.00 +0.219 C ATOM 16 O LIG 1 -6.211 2.908 -2.358 0.00 0.00 -0.275 OA ATOM 17 C LIG 1 -5.350 3.201 -0.151 0.00 0.00 +0.096 C ATOM 18 C LIG 1 -4.067 2.950 0.623 0.00 0.00 +0.010 C ATOM 19 C LIG 1 -4.084 1.595 1.325 0.00 0.00 +0.018 C ATOM 20 C LIG 1 -3.837 -0.911 1.243 0.00 0.00 +0.036 C ATOM 21 C LIG 1 -3.001 -1.883 0.419 0.00 0.00 +0.109 C ATOM 22 O LIG 1 -0.048 -0.629 -1.340 0.00 0.00 -0.270 OA ENDBRANCH 2 7 BRANCH 1 23 ATOM 23 C LIG 1 1.401 -2.572 0.640 0.00 0.00 +0.141 C BRANCH 23 27 ATOM 24 N LIG 1 3.715 0.040 -0.300 0.00 0.00 -0.269 N ATOM 25 H LIG 1 3.396 -0.014 -1.257 0.00 0.00 +0.156 HD ATOM 26 C LIG 1 3.171 -0.904 0.542 0.00 0.00 +0.304 C ATOM 27 N LIG 1 2.194 -1.627 -0.110 0.00 0.00 -0.295 N ATOM 28 H LIG 1 1.658 -1.079 -0.780 0.00 0.00 +0.151 HD ATOM 29 O LIG 1 3.486 -1.126 1.704 0.00 0.00 -0.252 OA BRANCH 24 35 ATOM 30 C LIG 1 7.748 4.002 0.683 0.00 0.00 +0.045 C ATOM 31 C LIG 1 6.692 2.966 0.421 0.00 0.00 -0.032 A ATOM 32 C LIG 1 6.125 2.784 -0.847 0.00 0.00 +0.046 A ATOM 33 CL LIG 1 6.608 3.749 -2.198 0.00 0.00 -0.083 Cl ATOM 34 C LIG 1 5.143 1.809 -1.059 0.00 0.00 +0.043 A ATOM 35 C LIG 1 4.708 0.994 -0.008 0.00 0.00 +0.036 A ATOM 36 C LIG 1 5.267 1.174 1.256 0.00 0.00 +0.024 A ATOM 37 C LIG 1 6.249 2.148 1.469 0.00 0.00 +0.006 A ENDBRANCH 24 35 ENDBRANCH 23 27 ENDBRANCH 1 23 TORSDOF 4