REMARK Name = BDB011103 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.558 -1.355 -0.638 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.505 -0.473 -0.441 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.477 -1.142 0.258 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.093 -2.369 0.547 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.496 -3.323 1.281 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.702 -2.958 1.730 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.343 -1.790 1.492 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.756 -0.853 0.718 0.00 0.00 +0.152 A ATOM 9 N LIG 1 1.328 -2.493 -0.013 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 6.482 -0.557 -0.609 0.00 0.00 +0.044 C ATOM 11 C LIG 1 5.191 -0.676 -1.364 0.00 0.00 -0.050 A ATOM 12 C LIG 1 4.003 -0.980 -0.686 0.00 0.00 +0.015 A ATOM 13 C LIG 1 2.784 -1.054 -1.373 0.00 0.00 +0.018 A ATOM 14 C LIG 1 2.764 -0.850 -2.758 0.00 0.00 +0.011 A ATOM 15 C LIG 1 3.942 -0.537 -3.438 0.00 0.00 +0.001 A ATOM 16 C LIG 1 5.147 -0.439 -2.742 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 8 17 ATOM 17 N LIG 1 -2.445 0.334 0.405 0.00 0.00 -0.310 N ATOM 18 C LIG 1 -3.213 0.489 -0.825 0.00 0.00 +0.079 C ATOM 19 C LIG 1 -4.110 1.462 -0.060 0.00 0.00 +0.041 C ATOM 20 C LIG 1 -3.551 0.814 1.205 0.00 0.00 +0.109 C BRANCH 18 21 ATOM 21 C LIG 1 -3.867 -0.792 -1.381 0.00 0.00 +0.010 C ATOM 22 C LIG 1 -4.864 -0.479 -2.524 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -5.702 -1.666 -2.002 0.00 0.00 +0.001 C ATOM 24 C LIG 1 -5.059 -1.413 -0.620 0.00 0.00 +0.005 C ENDBRANCH 18 21 ENDBRANCH 8 17 BRANCH 6 25 ATOM 25 C LIG 1 -2.421 -3.972 2.582 0.00 0.00 +0.375 C ATOM 26 O LIG 1 -2.018 -5.075 2.912 0.00 0.00 -0.242 OA BRANCH 25 27 ATOM 27 O LIG 1 -3.643 -3.557 2.994 0.00 0.00 -0.475 OA ATOM 28 H LIG 1 -3.974 -4.310 3.525 0.00 0.00 +0.296 HD ENDBRANCH 25 27 ENDBRANCH 6 25 BRANCH 2 29 ATOM 29 C LIG 1 0.505 0.932 -0.821 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 1.291 1.783 0.148 0.00 0.00 -0.028 A ATOM 31 C LIG 1 2.541 2.304 -0.213 0.00 0.00 +0.006 A ATOM 32 C LIG 1 3.276 3.080 0.686 0.00 0.00 +0.013 A ATOM 33 C LIG 1 2.777 3.352 1.968 0.00 0.00 +0.055 A ATOM 34 C LIG 1 1.519 2.846 2.323 0.00 0.00 +0.013 A ATOM 35 C LIG 1 0.785 2.068 1.424 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 3.563 4.208 2.930 0.00 0.00 +0.417 C ATOM 37 F LIG 1 4.911 4.069 2.789 0.00 0.00 -0.166 F ATOM 38 F LIG 1 3.296 3.932 4.237 0.00 0.00 -0.166 F ATOM 39 F LIG 1 3.305 5.535 2.769 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 8