REMARK Name = BDB006575 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.445 -0.392 -0.030 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.625 0.890 -0.529 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -0.684 0.974 -1.559 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -0.574 2.122 -2.339 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -1.439 3.144 -2.007 0.00 0.00 +0.112 A ATOM 6 N LIG 1 -2.350 3.096 -1.002 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 0.065 -0.166 -1.645 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 -2.456 1.978 -0.235 0.00 0.00 +0.099 A ATOM 9 C LIG 1 -0.386 -0.965 -0.711 0.00 0.00 +0.200 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 0.106 -2.195 -0.381 0.00 0.00 -0.293 N ATOM 11 C LIG 1 1.560 -2.215 0.036 0.00 0.00 +0.108 C ATOM 12 C LIG 1 2.466 -2.454 -1.203 0.00 0.00 +0.156 C ATOM 13 C LIG 1 3.945 -2.300 -0.834 0.00 0.00 +0.144 C ATOM 14 N LIG 1 4.238 -1.101 -0.055 0.00 0.00 -0.265 N ATOM 15 C LIG 1 3.122 -0.219 0.269 0.00 0.00 +0.113 C ATOM 16 C LIG 1 5.541 -0.895 0.365 0.00 0.00 +0.403 C ATOM 17 O LIG 1 6.452 -1.684 0.134 0.00 0.00 -0.226 OA ATOM 18 O LIG 1 2.261 -3.760 -1.784 0.00 0.00 -0.372 OA ATOM 19 C LIG 1 0.948 -4.282 -1.533 0.00 0.00 +0.179 C ATOM 20 C LIG 1 1.997 -1.023 0.912 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -0.139 -3.196 -1.475 0.00 0.00 +0.136 C BRANCH 16 22 ATOM 22 O LIG 1 5.681 0.245 1.087 0.00 0.00 -0.445 OA BRANCH 22 23 ATOM 23 C LIG 1 6.991 0.505 1.602 0.00 0.00 +0.269 C BRANCH 23 24 ATOM 24 C LIG 1 7.705 1.497 0.720 0.00 0.00 -0.010 A ATOM 25 C LIG 1 8.640 1.063 -0.230 0.00 0.00 +0.007 A ATOM 26 C LIG 1 9.300 1.984 -1.046 0.00 0.00 +0.000 A ATOM 27 C LIG 1 9.024 3.345 -0.928 0.00 0.00 +0.000 A ATOM 28 C LIG 1 8.085 3.787 0.002 0.00 0.00 +0.000 A ATOM 29 C LIG 1 7.423 2.868 0.820 0.00 0.00 +0.007 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 16 22 ENDBRANCH 9 10 BRANCH 5 30 ATOM 30 C LIG 1 -1.391 4.416 -2.745 0.00 0.00 +0.201 A ATOM 31 N LIG 1 -2.224 5.405 -2.397 0.00 0.00 -0.270 N ATOM 32 H LIG 1 -2.924 5.380 -1.673 0.00 0.00 +0.174 HD ATOM 33 C LIG 1 -1.971 6.433 -3.218 0.00 0.00 +0.440 A ATOM 34 O LIG 1 -2.536 7.514 -3.211 0.00 0.00 -0.221 OA ATOM 35 O LIG 1 -0.964 6.063 -4.076 0.00 0.00 -0.295 OA ATOM 36 N LIG 1 -0.606 4.719 -3.725 0.00 0.00 -0.053 NA ENDBRANCH 5 30 BRANCH 8 37 ATOM 37 C LIG 1 -3.427 2.056 0.843 0.00 0.00 +0.022 A ATOM 38 C LIG 1 -3.038 2.256 2.174 0.00 0.00 +0.033 A ATOM 39 C LIG 1 -4.006 2.353 3.170 0.00 0.00 +0.060 A ATOM 40 CL LIG 1 -3.547 2.572 4.809 0.00 0.00 -0.082 Cl ATOM 41 C LIG 1 -5.341 2.262 2.810 0.00 0.00 +0.130 A ATOM 42 N LIG 1 -5.761 2.088 1.535 0.00 0.00 -0.261 NA ATOM 43 C LIG 1 -4.798 2.004 0.585 0.00 0.00 +0.120 A ENDBRANCH 8 37 BRANCH 1 44 ATOM 44 C LIG 1 -2.153 -1.017 1.073 0.00 0.00 +0.128 C BRANCH 44 49 ATOM 45 C LIG 1 -6.974 -1.816 0.328 0.00 0.00 +0.007 C ATOM 46 C LIG 1 -6.043 -3.012 0.553 0.00 0.00 -0.014 C ATOM 47 C LIG 1 -5.359 -2.949 1.919 0.00 0.00 +0.003 C ATOM 48 C LIG 1 -4.340 -1.817 2.041 0.00 0.00 +0.005 C ATOM 49 C LIG 1 -3.577 -1.506 0.737 0.00 0.00 +0.009 C ATOM 50 C LIG 1 -3.590 -2.712 -0.204 0.00 0.00 +0.005 C ATOM 51 C LIG 1 -5.012 -3.141 -0.585 0.00 0.00 +0.003 C ENDBRANCH 44 49 ENDBRANCH 1 44 TORSDOF 8