REMARK Name = BDB006191 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.302 0.367 -0.126 0.00 0.00 -0.232 N ATOM 2 C LIG 1 1.229 -0.160 -0.872 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.106 0.351 -0.257 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.376 0.400 -0.333 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -1.700 1.300 0.811 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -0.544 1.863 1.409 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.453 2.729 2.263 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.557 1.210 0.733 0.00 0.00 +0.154 A ATOM 9 N LIG 1 1.876 1.272 0.815 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.040 1.648 1.143 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -3.483 1.845 2.470 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -2.638 1.607 3.695 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -4.817 2.242 2.704 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -5.722 2.389 1.656 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.300 2.141 0.360 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.409 2.302 -0.947 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -3.979 1.773 0.102 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -1.876 -1.027 -0.165 0.00 0.00 -0.019 A ATOM 19 C LIG 1 -2.545 -1.708 -1.212 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -2.833 -1.067 -2.543 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -2.997 -3.026 -1.003 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -2.788 -3.668 0.215 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.345 -5.280 0.439 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.135 -3.013 1.249 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.687 -1.705 1.062 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 4.666 0.986 -0.196 0.00 0.00 +0.145 A ATOM 27 C LIG 1 3.668 0.005 -0.140 0.00 0.00 +0.107 A ATOM 28 C LIG 1 4.022 -1.344 -0.010 0.00 0.00 +0.031 A ATOM 29 C LIG 1 5.369 -1.712 0.016 0.00 0.00 +0.002 A ATOM 30 C LIG 1 6.362 -0.738 -0.083 0.00 0.00 +0.004 A ATOM 31 C LIG 1 6.012 0.608 -0.192 0.00 0.00 +0.048 A BRANCH 26 33 ATOM 32 C LIG 1 4.625 3.079 0.764 0.00 0.00 +0.277 C ATOM 33 O LIG 1 4.346 2.302 -0.402 0.00 0.00 -0.493 OA ENDBRANCH 26 33 ENDBRANCH 1 27 BRANCH 2 34 ATOM 34 C LIG 1 1.300 -0.966 -2.145 0.00 0.00 +0.032 C ATOM 35 C LIG 1 1.308 -2.474 -1.918 0.00 0.00 +0.014 C ATOM 36 C LIG 1 2.401 -0.527 -3.108 0.00 0.00 +0.014 C ENDBRANCH 2 34 TORSDOF 5