REMARK Name = BDB032805 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.381 -1.020 0.071 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -3.206 -1.626 -0.349 0.00 0.00 +0.248 C ATOM 3 O LIG 1 -2.975 -2.815 -0.458 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.256 -0.550 -0.648 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -2.909 0.668 -0.466 0.00 0.00 -0.018 A ATOM 6 C LIG 1 -2.237 1.856 -0.682 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -0.897 1.793 -1.087 0.00 0.00 +0.007 A ATOM 8 C LIG 1 -0.241 0.554 -1.282 0.00 0.00 -0.010 A ATOM 9 C LIG 1 -0.936 -0.642 -1.049 0.00 0.00 +0.020 A ATOM 10 C LIG 1 -4.323 0.432 -0.052 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 -9.721 -2.176 0.277 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 -8.494 -2.168 0.276 0.00 0.00 +0.219 C ATOM 13 N LIG 1 -7.786 -2.161 -0.899 0.00 0.00 -0.255 N ATOM 14 H LIG 1 -8.360 -2.074 -1.728 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 -6.504 -1.685 -1.047 0.00 0.00 +0.240 C ATOM 16 O LIG 1 -6.135 -1.221 -2.123 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 -5.626 -1.765 0.214 0.00 0.00 +0.163 C ATOM 18 C LIG 1 -6.444 -1.307 1.418 0.00 0.00 +0.041 C ATOM 19 C LIG 1 -7.682 -2.181 1.550 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 8 20 ATOM 20 C LIG 1 1.206 0.524 -1.702 0.00 0.00 +0.269 C BRANCH 20 21 ATOM 21 O LIG 1 2.003 0.692 -0.527 0.00 0.00 -0.445 OA BRANCH 21 22 ATOM 22 C LIG 1 3.337 0.739 -0.772 0.00 0.00 +0.405 C ATOM 23 N LIG 1 3.980 0.889 0.421 0.00 0.00 -0.250 N ATOM 24 H LIG 1 3.360 0.928 1.222 0.00 0.00 +0.158 HD ATOM 25 O LIG 1 3.829 0.659 -1.886 0.00 0.00 -0.226 OA BRANCH 23 26 ATOM 26 C LIG 1 5.363 0.988 0.679 0.00 0.00 +0.058 A ATOM 27 C LIG 1 5.787 1.136 2.010 0.00 0.00 +0.062 A ATOM 28 CL LIG 1 4.649 1.201 3.312 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 7.145 1.236 2.319 0.00 0.00 +0.025 A ATOM 30 C LIG 1 8.102 1.192 1.303 0.00 0.00 +0.047 A ATOM 31 C LIG 1 7.702 1.047 -0.025 0.00 0.00 +0.132 A ATOM 32 C LIG 1 6.335 0.946 -0.327 0.00 0.00 +0.070 A BRANCH 31 33 ATOM 33 O LIG 1 8.523 0.990 -1.116 0.00 0.00 -0.406 OA BRANCH 33 34 ATOM 34 C LIG 1 9.921 1.091 -0.904 0.00 0.00 +0.575 C ATOM 35 F LIG 1 10.549 1.021 -2.098 0.00 0.00 -0.133 F ATOM 36 F LIG 1 10.369 0.078 -0.132 0.00 0.00 -0.133 F ATOM 37 F LIG 1 10.241 2.270 -0.329 0.00 0.00 -0.133 F ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 8 20 TORSDOF 7