REMARK Name = BDB014309 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.995 -0.571 -0.126 0.00 0.00 +0.029 A ATOM 2 C LIG 1 1.816 -1.370 -0.064 0.00 0.00 +0.102 A ATOM 3 C LIG 1 0.761 -0.580 0.392 0.00 0.00 +0.109 A ATOM 4 C LIG 1 -0.522 -1.128 0.500 0.00 0.00 +0.147 A ATOM 5 N LIG 1 -0.647 -2.438 0.220 0.00 0.00 -0.205 NA ATOM 6 C LIG 1 0.428 -3.135 -0.203 0.00 0.00 +0.241 A ATOM 7 N LIG 1 1.300 0.660 0.673 0.00 0.00 -0.338 N ATOM 8 N LIG 1 1.672 -2.672 -0.385 0.00 0.00 -0.220 NA ATOM 9 C LIG 1 2.641 0.672 0.359 0.00 0.00 +0.097 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 6.676 -3.941 -0.402 0.00 0.00 +0.044 C ATOM 11 C LIG 1 6.150 -2.567 -0.703 0.00 0.00 -0.050 A ATOM 12 C LIG 1 4.854 -2.205 -0.299 0.00 0.00 +0.014 A ATOM 13 C LIG 1 4.348 -0.918 -0.545 0.00 0.00 +0.021 A ATOM 14 C LIG 1 5.177 -0.000 -1.204 0.00 0.00 +0.131 A ATOM 15 F LIG 1 4.745 1.239 -1.489 0.00 0.00 -0.205 F ATOM 16 C LIG 1 6.470 -0.341 -1.595 0.00 0.00 +0.039 A ATOM 17 C LIG 1 6.960 -1.621 -1.340 0.00 0.00 +0.006 A ENDBRANCH 1 13 BRANCH 6 18 ATOM 18 C LIG 1 0.225 -4.596 -0.512 0.00 0.00 +0.375 C ATOM 19 O LIG 1 1.078 -5.396 -0.862 0.00 0.00 -0.242 OA BRANCH 18 20 ATOM 20 O LIG 1 -1.058 -5.007 -0.370 0.00 0.00 -0.475 OA ATOM 21 H LIG 1 -1.025 -5.957 -0.601 0.00 0.00 +0.296 HD ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 4 22 ATOM 22 N LIG 1 -1.636 -0.382 0.877 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -1.621 0.539 0.452 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 -2.954 -1.027 0.787 0.00 0.00 +0.072 C ATOM 25 C LIG 1 -3.439 -1.034 -0.664 0.00 0.00 +0.028 C BRANCH 24 26 ATOM 26 C LIG 1 -3.917 -0.284 1.736 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -4.446 1.130 1.376 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -5.798 0.497 1.007 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -5.394 -0.750 1.812 0.00 0.00 +0.005 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 4 22 BRANCH 7 30 ATOM 30 C LIG 1 0.632 1.784 1.326 0.00 0.00 +0.157 C BRANCH 30 31 ATOM 31 C LIG 1 -0.198 2.636 0.392 0.00 0.00 -0.028 A ATOM 32 C LIG 1 -1.317 3.308 0.910 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -2.103 4.127 0.095 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -1.783 4.303 -1.258 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -0.655 3.653 -1.773 0.00 0.00 +0.013 A ATOM 36 C LIG 1 0.133 2.836 -0.956 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -2.644 5.188 -2.127 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -2.227 5.256 -3.421 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -3.938 4.766 -2.173 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -2.686 6.473 -1.679 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 7 30 TORSDOF 9