REMARK Name = BDB053209 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.042 -0.516 -0.677 0.00 0.00 +0.127 A ATOM 2 N LIG 1 0.779 -1.741 -1.161 0.00 0.00 -0.200 NA ATOM 3 C LIG 1 1.800 -2.551 -1.455 0.00 0.00 +0.217 A ATOM 4 N LIG 1 3.084 -2.214 -1.323 0.00 0.00 -0.214 NA ATOM 5 C LIG 1 3.357 -0.985 -0.847 0.00 0.00 +0.078 A ATOM 6 C LIG 1 2.349 -0.097 -0.523 0.00 0.00 +0.072 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 4.794 -0.652 -0.718 0.00 0.00 +0.003 A ATOM 8 C LIG 1 5.730 -1.203 -1.619 0.00 0.00 +0.037 A ATOM 9 C LIG 1 7.081 -0.864 -1.477 0.00 0.00 +0.068 A ATOM 10 C LIG 1 7.550 -0.013 -0.486 0.00 0.00 +0.041 A ATOM 11 C LIG 1 8.951 0.054 -0.706 0.00 0.00 +0.146 A ATOM 12 N LIG 1 9.336 -0.680 -1.745 0.00 0.00 -0.158 NA ATOM 13 C LIG 1 6.630 0.529 0.427 0.00 0.00 +0.014 A ATOM 14 N LIG 1 8.194 -1.238 -2.180 0.00 0.00 -0.275 N ATOM 15 H LIG 1 8.240 -1.867 -2.973 0.00 0.00 +0.189 HD ATOM 16 C LIG 1 5.269 0.200 0.299 0.00 0.00 +0.011 A BRANCH 11 17 ATOM 17 N LIG 1 9.806 0.784 0.027 0.00 0.00 -0.341 N ATOM 18 H LIG 1 9.468 1.600 0.520 0.00 0.00 +0.144 HD ATOM 19 H LIG 1 10.723 0.917 -0.385 0.00 0.00 +0.144 HD ENDBRANCH 11 17 ENDBRANCH 5 7 BRANCH 1 21 ATOM 20 C LIG 1 -0.023 1.080 0.906 0.00 0.00 +0.100 C ATOM 21 N LIG 1 -0.024 0.332 -0.375 0.00 0.00 -0.307 N ATOM 22 C LIG 1 -1.360 -0.151 -0.805 0.00 0.00 +0.148 C ATOM 23 C LIG 1 -2.382 1.000 -0.769 0.00 0.00 +0.221 C ATOM 24 O LIG 1 -2.385 1.697 0.498 0.00 0.00 -0.364 OA ATOM 25 C LIG 1 -1.074 2.214 0.779 0.00 0.00 +0.183 C BRANCH 23 26 ATOM 26 C LIG 1 -3.788 0.455 -1.055 0.00 0.00 +0.244 C ATOM 27 N LIG 1 -4.788 1.252 -0.526 0.00 0.00 -0.310 N ATOM 28 H LIG 1 -4.468 1.882 0.205 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 -4.006 -0.549 -1.725 0.00 0.00 -0.273 OA BRANCH 27 30 ATOM 30 C LIG 1 -6.190 0.854 -0.553 0.00 0.00 +0.073 C ATOM 31 C LIG 1 -6.496 -0.210 0.518 0.00 0.00 +0.022 C ATOM 32 C LIG 1 -7.158 0.348 1.781 0.00 0.00 +0.002 C ATOM 33 C LIG 1 -6.680 1.755 2.107 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -6.987 2.739 0.977 0.00 0.00 +0.002 C ATOM 35 C LIG 1 -7.091 2.081 -0.403 0.00 0.00 +0.022 C ENDBRANCH 27 30 ENDBRANCH 23 26 BRANCH 20 37 ATOM 36 C LIG 1 0.740 -0.768 2.541 0.00 0.00 +0.006 C ATOM 37 C LIG 1 -0.358 0.204 2.135 0.00 0.00 +0.021 C ENDBRANCH 20 37 ENDBRANCH 1 21 BRANCH 3 38 ATOM 38 N LIG 1 1.444 -3.808 -1.928 0.00 0.00 -0.316 N ATOM 39 H LIG 1 0.472 -3.729 -2.207 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 2.336 -4.343 -2.929 0.00 0.00 +0.128 C ENDBRANCH 3 38 TORSDOF 7