REMARK Name = BDB005417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.835 -0.730 0.945 0.00 0.00 +0.149 A ATOM 2 N LIG 1 -0.988 0.338 0.632 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.268 -0.120 0.879 0.00 0.00 +0.077 A ATOM 4 C LIG 1 1.665 0.337 0.773 0.00 0.00 +0.161 C ATOM 5 N LIG 1 2.363 -0.865 1.340 0.00 0.00 -0.253 N ATOM 6 C LIG 1 1.451 -1.908 1.692 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.667 -3.006 2.178 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.149 -1.374 1.377 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -1.146 -1.753 1.452 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.775 -0.904 1.560 0.00 0.00 +0.039 A ATOM 11 C LIG 1 4.564 0.250 1.409 0.00 0.00 +0.046 A ATOM 12 C LIG 1 5.948 0.214 1.616 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 6.865 1.659 1.420 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 6.568 -0.974 1.980 0.00 0.00 +0.142 A ATOM 15 F LIG 1 7.892 -1.028 2.185 0.00 0.00 -0.204 F ATOM 16 C LIG 1 5.815 -2.127 2.140 0.00 0.00 +0.041 A ATOM 17 C LIG 1 4.431 -2.090 1.931 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 2.054 0.660 -0.660 0.00 0.00 -0.021 A ATOM 19 C LIG 1 2.304 1.993 -1.032 0.00 0.00 +0.007 A ATOM 20 C LIG 1 2.643 2.315 -2.349 0.00 0.00 +0.020 A ATOM 21 C LIG 1 2.729 1.309 -3.308 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 3.141 1.708 -4.930 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 2.481 -0.016 -2.962 0.00 0.00 +0.020 A ATOM 24 C LIG 1 2.143 -0.339 -1.646 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 -3.941 -0.911 -0.407 0.00 0.00 +0.230 A ATOM 26 C LIG 1 -3.280 -0.752 0.795 0.00 0.00 +0.097 A ATOM 27 C LIG 1 -4.109 -0.684 1.891 0.00 0.00 +0.131 A ATOM 28 N LIG 1 -5.458 -0.689 1.819 0.00 0.00 -0.222 NA ATOM 29 C LIG 1 -5.986 -0.794 0.598 0.00 0.00 +0.216 A ATOM 30 N LIG 1 -5.285 -0.922 -0.530 0.00 0.00 -0.179 NA BRANCH 29 31 ATOM 31 N LIG 1 -7.361 -0.811 0.502 0.00 0.00 -0.327 N ATOM 32 H LIG 1 -7.756 -1.118 1.380 0.00 0.00 +0.145 HD ATOM 33 H LIG 1 -7.642 -1.313 -0.329 0.00 0.00 +0.145 HD ENDBRANCH 29 31 BRANCH 25 35 ATOM 34 C LIG 1 -3.927 -1.337 -2.718 0.00 0.00 +0.279 C ATOM 35 O LIG 1 -3.168 -1.058 -1.547 0.00 0.00 -0.479 OA ENDBRANCH 25 35 ENDBRANCH 1 26 BRANCH 2 36 ATOM 36 C LIG 1 -1.307 1.697 0.208 0.00 0.00 +0.083 C ATOM 37 C LIG 1 -1.658 1.800 -1.273 0.00 0.00 +0.030 C ATOM 38 C LIG 1 -2.344 2.397 1.088 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6