REMARK Name = BDB006183 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.247 0.833 0.468 0.00 0.00 -0.232 N ATOM 2 C LIG 1 1.343 0.088 -0.325 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.110 0.653 -0.066 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.344 0.591 -0.396 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -1.836 1.860 0.214 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -0.825 2.576 0.900 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.922 3.592 1.569 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.372 1.797 0.679 0.00 0.00 +0.154 A ATOM 9 N LIG 1 1.655 1.972 0.954 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.106 2.418 -0.111 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -3.266 3.795 -0.351 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -2.193 4.599 -0.403 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -4.519 4.333 -0.656 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -4.699 6.017 -0.975 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -5.638 3.508 -0.735 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.496 2.140 -0.519 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.240 1.601 -0.216 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -1.887 -0.677 0.249 0.00 0.00 -0.019 A ATOM 19 C LIG 1 -2.544 -1.672 -0.520 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -2.750 -1.536 -2.007 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.042 -2.826 0.114 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -2.907 -2.999 1.489 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.524 -4.419 2.238 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.284 -2.026 2.259 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.785 -0.875 1.646 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 26 C LIG 1 4.188 -0.636 0.983 0.00 0.00 +0.145 A ATOM 27 C LIG 1 3.633 0.632 0.736 0.00 0.00 +0.107 A ATOM 28 C LIG 1 4.449 1.778 0.808 0.00 0.00 +0.031 A ATOM 29 C LIG 1 5.819 1.660 1.036 0.00 0.00 +0.002 A ATOM 30 C LIG 1 6.381 0.402 1.212 0.00 0.00 +0.004 A ATOM 31 C LIG 1 5.571 -0.737 1.193 0.00 0.00 +0.048 A BRANCH 26 33 ATOM 32 C LIG 1 3.854 -2.930 1.571 0.00 0.00 +0.277 C ATOM 33 O LIG 1 3.334 -1.700 1.080 0.00 0.00 -0.493 OA ENDBRANCH 26 33 ENDBRANCH 1 27 BRANCH 2 34 ATOM 34 C LIG 1 1.758 -0.970 -1.314 0.00 0.00 +0.032 C ATOM 35 C LIG 1 1.107 -2.322 -1.035 0.00 0.00 +0.014 C ATOM 36 C LIG 1 1.451 -0.515 -2.745 0.00 0.00 +0.014 C ENDBRANCH 2 34 TORSDOF 5