REMARK Name = BDB049653 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.377 0.091 -0.880 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -2.366 -0.835 -0.537 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -3.655 -0.434 -0.821 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -3.744 0.159 -1.630 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -2.098 -1.931 -0.051 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -4.844 -1.047 -0.373 0.00 0.00 +0.038 A ATOM 7 C LIG 1 -6.037 -0.692 -1.020 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -7.271 -1.244 -0.627 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -7.297 -2.142 0.446 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -6.114 -2.479 1.092 0.00 0.00 +0.126 A ATOM 11 F LIG 1 -6.155 -3.332 2.124 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -4.894 -1.940 0.697 0.00 0.00 +0.061 A BRANCH 8 13 ATOM 13 C LIG 1 -8.547 -0.842 -1.321 0.00 0.00 +0.418 C ATOM 14 F LIG 1 -8.358 -0.515 -2.630 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -9.492 -1.821 -1.314 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -9.125 0.246 -0.744 0.00 0.00 -0.166 F ENDBRANCH 8 13 ENDBRANCH 3 6 BRANCH 1 20 ATOM 17 N LIG 1 2.562 -1.423 -0.400 0.00 0.00 -0.298 NA ATOM 18 C LIG 1 1.593 -2.295 -1.067 0.00 0.00 +0.086 C ATOM 19 C LIG 1 0.454 -1.455 -1.652 0.00 0.00 +0.038 C ATOM 20 C LIG 1 0.046 -0.293 -0.725 0.00 0.00 +0.080 C ATOM 21 C LIG 1 0.469 -0.569 0.722 0.00 0.00 +0.038 C ATOM 22 C LIG 1 1.984 -0.799 0.806 0.00 0.00 +0.086 C BRANCH 17 23 ATOM 23 C LIG 1 3.810 -2.141 -0.099 0.00 0.00 +0.119 C BRANCH 23 26 ATOM 24 C LIG 1 6.452 0.626 -0.072 0.00 0.00 +0.120 A ATOM 25 C LIG 1 5.418 -0.222 -0.480 0.00 0.00 +0.050 A ATOM 26 C LIG 1 4.926 -1.229 0.366 0.00 0.00 -0.030 A ATOM 27 C LIG 1 5.490 -1.376 1.638 0.00 0.00 +0.005 A ATOM 28 C LIG 1 6.522 -0.533 2.051 0.00 0.00 +0.004 A ATOM 29 C LIG 1 7.003 0.465 1.199 0.00 0.00 +0.045 A BRANCH 24 31 ATOM 30 C LIG 1 7.878 2.443 -0.632 0.00 0.00 +0.277 C ATOM 31 O LIG 1 6.827 1.560 -0.999 0.00 0.00 -0.495 OA ENDBRANCH 24 31 ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 1 20 BRANCH 1 32 ATOM 32 C LIG 1 -1.631 1.523 -1.101 0.00 0.00 +0.144 C BRANCH 32 33 ATOM 33 C LIG 1 -1.410 2.362 0.137 0.00 0.00 -0.030 A ATOM 34 C LIG 1 -0.310 3.229 0.221 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -0.101 3.999 1.366 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -0.986 3.912 2.438 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -2.081 3.053 2.367 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -2.293 2.282 1.223 0.00 0.00 +0.005 A ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 8