REMARK Name = BDB030964 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.554 2.352 0.871 0.00 0.00 +0.090 A ATOM 2 C LIG 1 0.838 3.682 1.075 0.00 0.00 +0.099 A ATOM 3 C LIG 1 1.998 4.114 0.474 0.00 0.00 +0.129 A ATOM 4 N LIG 1 2.799 3.330 -0.275 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 2.421 2.062 -0.444 0.00 0.00 +0.216 A ATOM 6 N LIG 1 1.325 1.542 0.111 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -3.875 -0.636 0.083 0.00 0.00 +0.047 A ATOM 8 C LIG 1 -3.662 -0.304 1.448 0.00 0.00 +0.065 A ATOM 9 C LIG 1 -2.508 0.463 1.743 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -1.622 0.928 0.774 0.00 0.00 +0.009 A ATOM 11 C LIG 1 -0.606 1.684 1.440 0.00 0.00 +0.026 A ATOM 12 C LIG 1 -0.865 1.608 2.793 0.00 0.00 +0.093 A ATOM 13 C LIG 1 -1.875 0.607 -0.570 0.00 0.00 +0.012 A ATOM 14 N LIG 1 -2.016 0.886 2.963 0.00 0.00 -0.360 N ATOM 15 H LIG 1 -2.427 0.647 3.857 0.00 0.00 +0.165 HD ATOM 16 C LIG 1 -2.991 -0.173 -0.897 0.00 0.00 +0.024 A BRANCH 7 18 ATOM 17 C LIG 1 -5.423 -1.851 -1.478 0.00 0.00 +0.404 C ATOM 18 N LIG 1 -4.979 -1.452 -0.249 0.00 0.00 -0.251 N ATOM 19 H LIG 1 -5.512 -1.868 0.507 0.00 0.00 +0.158 HD ATOM 20 O LIG 1 -4.989 -1.544 -2.577 0.00 0.00 -0.226 OA BRANCH 17 22 ATOM 21 C LIG 1 -7.061 -3.180 -2.495 0.00 0.00 +0.282 C ATOM 22 O LIG 1 -6.487 -2.678 -1.287 0.00 0.00 -0.453 OA ENDBRANCH 17 22 ENDBRANCH 7 18 BRANCH 8 23 ATOM 23 C LIG 1 -4.642 -0.683 2.535 0.00 0.00 +0.275 C ATOM 24 F LIG 1 -4.037 -0.825 3.755 0.00 0.00 -0.200 F ATOM 25 F LIG 1 -5.262 -1.879 2.304 0.00 0.00 -0.200 F ATOM 26 C LIG 1 -5.725 0.374 2.690 0.00 0.00 +0.091 C ENDBRANCH 8 23 ENDBRANCH 1 11 BRANCH 2 27 ATOM 27 C LIG 1 -0.001 4.612 1.869 0.00 0.00 +0.421 C ATOM 28 F LIG 1 0.115 4.419 3.212 0.00 0.00 -0.166 F ATOM 29 F LIG 1 -1.330 4.543 1.585 0.00 0.00 -0.166 F ATOM 30 F LIG 1 0.334 5.922 1.671 0.00 0.00 -0.166 F ENDBRANCH 2 27 BRANCH 5 31 ATOM 31 N LIG 1 3.248 1.286 -1.234 0.00 0.00 -0.309 N ATOM 32 H LIG 1 4.142 1.762 -1.289 0.00 0.00 +0.149 HD BRANCH 31 33 ATOM 33 C LIG 1 3.299 -0.145 -0.930 0.00 0.00 +0.087 C ATOM 34 C LIG 1 3.968 -0.404 0.448 0.00 0.00 +0.103 C ATOM 35 N LIG 1 4.598 -1.726 0.538 0.00 0.00 -0.309 NA ATOM 36 H LIG 1 3.885 -2.441 0.386 0.00 0.00 +0.123 HD ATOM 37 C LIG 1 5.681 -1.870 -0.463 0.00 0.00 +0.019 C ATOM 38 C LIG 1 6.361 -3.218 -0.542 0.00 0.00 +0.024 C ATOM 39 C LIG 1 7.082 -2.057 0.071 0.00 0.00 +0.024 C ATOM 40 C LIG 1 5.530 -1.064 -1.744 0.00 0.00 +0.024 C ATOM 41 C LIG 1 4.054 -0.855 -2.076 0.00 0.00 +0.025 C ENDBRANCH 31 33 ENDBRANCH 5 31 TORSDOF 7