REMARK Name = BDB010100 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.458 0.042 0.033 0.00 0.00 +0.151 A ATOM 2 C LIG 1 -1.304 0.727 -0.342 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -1.365 1.701 -1.323 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -0.161 2.305 -1.512 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 0.672 1.713 -0.676 0.00 0.00 +0.144 A ATOM 6 N LIG 1 -2.475 2.025 -2.003 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -3.527 1.275 -1.628 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.033 0.674 -0.013 0.00 0.00 -0.315 N ATOM 9 N LIG 1 -3.572 0.324 -0.673 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.083 2.065 -0.530 0.00 0.00 +0.018 A ATOM 11 C LIG 1 2.595 2.512 0.696 0.00 0.00 +0.015 A ATOM 12 C LIG 1 3.954 2.825 0.835 0.00 0.00 -0.050 A ATOM 13 C LIG 1 4.487 3.337 2.141 0.00 0.00 +0.044 C ATOM 14 C LIG 1 4.794 2.721 -0.280 0.00 0.00 +0.003 A ATOM 15 C LIG 1 4.288 2.298 -1.509 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.937 1.976 -1.635 0.00 0.00 +0.011 A ENDBRANCH 5 10 BRANCH 7 17 ATOM 17 C LIG 1 -4.799 1.569 -2.377 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -5.873 1.019 -2.208 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -4.604 2.556 -3.298 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -3.667 2.864 -3.271 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 7 17 BRANCH 1 21 ATOM 21 N LIG 1 -2.504 -0.878 1.083 0.00 0.00 -0.314 N BRANCH 21 22 ATOM 22 C LIG 1 -3.449 -1.990 0.883 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -2.872 -3.015 -0.085 0.00 0.00 +0.024 C ENDBRANCH 21 22 BRANCH 21 24 ATOM 24 C LIG 1 -2.528 -0.240 2.416 0.00 0.00 +0.106 C BRANCH 24 26 ATOM 25 C LIG 1 -5.037 0.051 2.898 0.00 0.00 +0.005 C ATOM 26 C LIG 1 -3.689 0.723 2.695 0.00 0.00 +0.016 C ENDBRANCH 24 26 ENDBRANCH 21 24 ENDBRANCH 1 21 BRANCH 8 27 ATOM 27 C LIG 1 0.695 -0.353 0.782 0.00 0.00 +0.159 C BRANCH 27 28 ATOM 28 C LIG 1 1.557 -1.263 -0.062 0.00 0.00 -0.028 A ATOM 29 C LIG 1 2.946 -1.298 0.118 0.00 0.00 +0.006 A ATOM 30 C LIG 1 3.745 -2.134 -0.665 0.00 0.00 +0.013 A ATOM 31 C LIG 1 3.172 -2.955 -1.646 0.00 0.00 +0.055 A ATOM 32 C LIG 1 1.780 -2.936 -1.814 0.00 0.00 +0.013 A ATOM 33 C LIG 1 0.982 -2.098 -1.032 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 4.035 -3.872 -2.478 0.00 0.00 +0.417 C ATOM 35 F LIG 1 3.505 -4.143 -3.703 0.00 0.00 -0.166 F ATOM 36 F LIG 1 4.230 -5.080 -1.880 0.00 0.00 -0.166 F ATOM 37 F LIG 1 5.278 -3.367 -2.714 0.00 0.00 -0.166 F ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 10