REMARK Name = BDB005726 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.288 1.231 1.287 0.00 0.00 +0.200 A ATOM 2 N LIG 1 0.770 -0.035 1.091 0.00 0.00 -0.310 N ATOM 3 C LIG 1 1.820 -0.875 0.757 0.00 0.00 +0.096 A ATOM 4 C LIG 1 2.916 -0.012 0.684 0.00 0.00 +0.095 A ATOM 5 C LIG 1 4.174 -0.484 0.317 0.00 0.00 +0.061 A ATOM 6 C LIG 1 4.240 -1.834 0.043 0.00 0.00 +0.112 A ATOM 7 N LIG 1 3.195 -2.698 0.120 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 1.969 -2.242 0.489 0.00 0.00 +0.099 A ATOM 9 N LIG 1 2.567 1.269 1.012 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 5.520 -2.440 -0.360 0.00 0.00 +0.201 A ATOM 11 N LIG 1 5.570 -3.753 -0.617 0.00 0.00 -0.270 N ATOM 12 H LIG 1 4.808 -4.408 -0.564 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 6.835 -4.035 -0.954 0.00 0.00 +0.440 A ATOM 14 O LIG 1 7.271 -5.134 -1.256 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 7.566 -2.872 -0.903 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 6.655 -1.839 -0.504 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 0.930 -3.250 0.585 0.00 0.00 +0.022 A ATOM 18 C LIG 1 0.334 -3.798 -0.558 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -0.667 -4.755 -0.424 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -1.433 -5.414 -1.811 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -1.039 -5.150 0.851 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -0.478 -4.660 1.982 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.501 -3.737 1.820 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 0.791 3.579 0.996 0.00 0.00 +0.165 C ATOM 25 N LIG 1 0.500 2.270 1.658 0.00 0.00 -0.289 N ATOM 26 C LIG 1 0.360 2.492 3.104 0.00 0.00 +0.109 C ATOM 27 C LIG 1 -0.034 3.956 3.223 0.00 0.00 +0.021 C ATOM 28 C LIG 1 0.821 4.601 2.147 0.00 0.00 +0.034 C BRANCH 24 32 ATOM 29 C LIG 1 -3.184 5.030 -1.602 0.00 0.00 +0.091 C ATOM 30 C LIG 1 -1.856 4.517 -1.220 0.00 0.00 +0.169 A ATOM 31 N LIG 1 -1.423 4.484 0.080 0.00 0.00 -0.195 NA ATOM 32 C LIG 1 -0.223 3.953 -0.045 0.00 0.00 +0.248 A ATOM 33 O LIG 1 0.105 3.661 -1.339 0.00 0.00 -0.336 OA ATOM 34 N LIG 1 -0.987 4.043 -2.121 0.00 0.00 -0.062 NA ENDBRANCH 24 32 ENDBRANCH 1 25 BRANCH 2 35 ATOM 35 C LIG 1 -0.646 -0.356 1.163 0.00 0.00 +0.128 C BRANCH 35 36 ATOM 36 C LIG 1 -1.515 0.242 0.036 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -2.991 -0.176 0.210 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -3.354 -1.384 -0.647 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -3.150 -1.114 -2.150 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -4.461 -0.716 -2.829 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -2.072 -0.050 -2.417 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -0.973 -0.104 -1.363 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 6