REMARK Name = BDB021930 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.432 0.000 0.838 0.00 0.00 -0.296 N ATOM 2 H LIG 1 0.431 0.755 1.507 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 1.621 -0.170 0.154 0.00 0.00 +0.304 C ATOM 4 N LIG 1 2.685 0.215 0.936 0.00 0.00 -0.268 N ATOM 5 H LIG 1 2.487 0.323 1.923 0.00 0.00 +0.156 HD ATOM 6 O LIG 1 1.677 -0.617 -0.982 0.00 0.00 -0.253 OA ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 4.054 0.261 0.583 0.00 0.00 +0.055 A ATOM 8 C LIG 1 4.998 0.515 1.598 0.00 0.00 +0.062 A ATOM 9 CL LIG 1 4.500 0.755 3.240 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 6.364 0.580 1.312 0.00 0.00 +0.023 A ATOM 11 C LIG 1 6.806 0.397 0.002 0.00 0.00 +0.021 A ATOM 12 C LIG 1 5.879 0.154 -1.009 0.00 0.00 +0.043 A ATOM 13 CL LIG 1 6.430 -0.060 -2.626 0.00 0.00 -0.083 Cl ATOM 14 C LIG 1 4.511 0.087 -0.727 0.00 0.00 +0.044 A ENDBRANCH 4 7 BRANCH 1 18 ATOM 15 N LIG 1 -3.493 -0.369 -0.645 0.00 0.00 -0.302 NA ATOM 16 C LIG 1 -2.584 0.450 -1.469 0.00 0.00 +0.086 C ATOM 17 C LIG 1 -1.261 0.802 -0.779 0.00 0.00 +0.037 C ATOM 18 C LIG 1 -0.849 -0.296 0.198 0.00 0.00 +0.077 C ATOM 19 C LIG 1 -1.942 -0.508 1.256 0.00 0.00 +0.037 C ATOM 20 C LIG 1 -3.333 -0.076 0.777 0.00 0.00 +0.086 C BRANCH 15 22 ATOM 21 C LIG 1 -5.796 -1.326 -0.588 0.00 0.00 +0.020 C ATOM 22 C LIG 1 -4.875 -0.235 -1.123 0.00 0.00 +0.081 C ENDBRANCH 15 22 ENDBRANCH 1 18 TORSDOF 3