REMARK Name = BDB028123 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.630 1.779 1.830 0.00 0.00 +0.046 C ATOM 2 C LIG 1 1.900 2.086 0.557 0.00 0.00 -0.017 A ATOM 3 C LIG 1 0.815 3.001 0.602 0.00 0.00 +0.116 A ATOM 4 N LIG 1 0.276 3.680 1.671 0.00 0.00 -0.129 NA ATOM 5 N LIG 1 -0.750 4.402 1.238 0.00 0.00 -0.065 NA ATOM 6 N LIG 1 -0.859 4.192 -0.084 0.00 0.00 -0.244 N ATOM 7 C LIG 1 -1.915 4.831 -0.841 0.00 0.00 +0.146 C ATOM 8 C LIG 1 -3.014 3.860 -1.290 0.00 0.00 +0.023 C ATOM 9 C LIG 1 -4.047 3.526 -0.195 0.00 0.00 +0.002 C ATOM 10 C LIG 1 -4.239 2.013 -0.011 0.00 0.00 +0.005 C ATOM 11 C LIG 1 -3.205 1.430 0.960 0.00 0.00 +0.035 C ATOM 12 C LIG 1 -2.942 -0.051 0.775 0.00 0.00 -0.044 A ATOM 13 C LIG 1 -3.260 -1.038 1.741 0.00 0.00 -0.038 A ATOM 14 C LIG 1 -2.868 -2.373 1.504 0.00 0.00 +0.017 A ATOM 15 C LIG 1 -2.165 -2.707 0.345 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -1.608 -4.064 0.185 0.00 0.00 +0.247 C ATOM 17 N LIG 1 -0.304 -4.282 0.634 0.00 0.00 -0.293 N ATOM 18 C LIG 1 0.570 -3.218 1.115 0.00 0.00 +0.143 C ATOM 19 C LIG 1 1.471 -2.740 0.000 0.00 0.00 -0.027 A ATOM 20 C LIG 1 1.829 -3.609 -1.049 0.00 0.00 -0.041 A ATOM 21 C LIG 1 2.707 -3.151 -2.041 0.00 0.00 +0.004 A ATOM 22 C LIG 1 3.205 -1.844 -1.996 0.00 0.00 +0.004 A ATOM 23 C LIG 1 2.828 -0.955 -0.975 0.00 0.00 -0.039 A ATOM 24 C LIG 1 3.346 0.487 -0.999 0.00 0.00 +0.063 C ATOM 25 C LIG 1 1.195 -4.984 -1.174 0.00 0.00 +0.054 C ATOM 26 C LIG 1 1.973 -1.430 0.029 0.00 0.00 +0.009 A ATOM 27 C LIG 1 0.429 -5.415 0.087 0.00 0.00 +0.113 C ATOM 28 O LIG 1 -2.311 -4.918 -0.346 0.00 0.00 -0.270 OA ATOM 29 C LIG 1 -1.884 -1.750 -0.626 0.00 0.00 +0.013 A ATOM 30 C LIG 1 -2.267 -0.430 -0.406 0.00 0.00 +0.004 A ATOM 31 C LIG 1 0.107 3.334 -0.545 0.00 0.00 +0.089 A ATOM 32 C LIG 1 0.405 2.816 -1.799 0.00 0.00 +0.030 A ATOM 33 C LIG 1 1.464 1.907 -1.850 0.00 0.00 +0.007 A ATOM 34 C LIG 1 2.233 1.535 -0.715 0.00 0.00 -0.034 A ENDROOT BRANCH 24 35 ATOM 35 C LIG 1 4.735 0.728 -0.331 0.00 0.00 +0.106 C ATOM 36 C LIG 1 5.246 -0.379 0.595 0.00 0.00 +0.020 C BRANCH 35 37 ATOM 37 C LIG 1 5.800 0.940 -1.392 0.00 0.00 +0.308 C ATOM 38 O LIG 1 5.833 0.473 -2.521 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 6.804 1.729 -0.958 0.00 0.00 -0.480 OA ATOM 40 H LIG 1 7.429 1.785 -1.712 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 24 35 BRANCH 13 41 ATOM 41 C LIG 1 -3.989 -0.740 3.037 0.00 0.00 +0.107 C BRANCH 41 42 ATOM 42 C LIG 1 -5.505 -0.735 2.878 0.00 0.00 +0.345 C ATOM 43 F LIG 1 -6.080 -0.738 4.114 0.00 0.00 -0.209 F ATOM 44 F LIG 1 -5.915 0.410 2.272 0.00 0.00 -0.209 F ENDBRANCH 41 42 ENDBRANCH 13 41 TORSDOF 5