REMARK Name = BDB037901 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.061 -0.695 0.418 0.00 0.00 +0.074 A ATOM 2 N LIG 1 1.344 -1.753 0.855 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 -0.006 -1.652 0.810 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -0.736 -0.553 0.339 0.00 0.00 +0.053 A ATOM 5 C LIG 1 0.016 0.549 -0.096 0.00 0.00 -0.006 A ATOM 6 C LIG 1 1.425 0.446 -0.071 0.00 0.00 +0.035 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 6.353 -1.230 0.595 0.00 0.00 +0.158 A ATOM 8 C LIG 1 5.487 -2.313 0.430 0.00 0.00 +0.166 A ATOM 9 F LIG 1 5.979 -3.556 0.319 0.00 0.00 -0.202 F ATOM 10 C LIG 1 4.104 -2.137 0.376 0.00 0.00 +0.055 A ATOM 11 C LIG 1 3.527 -0.859 0.477 0.00 0.00 +0.038 A ATOM 12 C LIG 1 4.415 0.217 0.646 0.00 0.00 +0.136 A ATOM 13 F LIG 1 3.954 1.472 0.773 0.00 0.00 -0.205 F ATOM 14 C LIG 1 5.804 0.044 0.704 0.00 0.00 +0.087 A BRANCH 7 16 ATOM 15 C LIG 1 8.590 -0.456 0.858 0.00 0.00 +0.277 C ATOM 16 O LIG 1 7.687 -1.530 0.632 0.00 0.00 -0.492 OA ENDBRANCH 7 16 ENDBRANCH 1 11 BRANCH 4 17 ATOM 17 N LIG 1 -2.129 -0.648 0.354 0.00 0.00 -0.327 N ATOM 18 C LIG 1 -2.845 -0.533 -0.919 0.00 0.00 +0.129 C ATOM 19 C LIG 1 -4.219 -1.296 -0.829 0.00 0.00 +0.064 C ATOM 20 C LIG 1 -4.743 -1.286 0.632 0.00 0.00 +0.028 C ATOM 21 C LIG 1 -4.286 -0.041 1.392 0.00 0.00 +0.021 C ATOM 22 C LIG 1 -2.760 -0.023 1.528 0.00 0.00 +0.105 C BRANCH 19 23 ATOM 23 N LIG 1 -5.221 -0.597 -1.685 0.00 0.00 -0.321 NA ATOM 24 H LIG 1 -4.888 -0.648 -2.653 0.00 0.00 +0.119 HD ATOM 25 H LIG 1 -5.254 0.393 -1.444 0.00 0.00 +0.119 HD ENDBRANCH 19 23 BRANCH 19 26 ATOM 26 C LIG 1 -4.042 -2.745 -1.373 0.00 0.00 +0.202 C BRANCH 26 27 ATOM 27 C LIG 1 -5.295 -3.617 -1.242 0.00 0.00 +0.371 C ATOM 28 F LIG 1 -5.043 -4.806 -1.869 0.00 0.00 -0.206 F ATOM 29 F LIG 1 -5.543 -3.931 0.052 0.00 0.00 -0.206 F ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 O LIG 1 -3.641 -2.679 -2.767 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 -3.610 -3.605 -3.079 0.00 0.00 +0.210 HD ENDBRANCH 26 30 ENDBRANCH 19 26 ENDBRANCH 4 17 BRANCH 5 32 ATOM 32 C LIG 1 -0.613 1.818 -0.628 0.00 0.00 +0.146 C BRANCH 32 33 ATOM 33 N LIG 1 0.073 3.028 -0.215 0.00 0.00 -0.280 N ATOM 34 C LIG 1 -0.219 3.711 0.961 0.00 0.00 +0.303 C ATOM 35 O LIG 1 -0.944 3.352 1.871 0.00 0.00 -0.253 OA ATOM 36 N LIG 1 0.465 4.918 0.922 0.00 0.00 -0.298 N ATOM 37 H LIG 1 0.544 5.463 1.770 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 1.370 4.952 -0.195 0.00 0.00 +0.124 C ATOM 39 C LIG 1 0.827 3.868 -1.119 0.00 0.00 +0.128 C ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 9