REMARK Name = BDB014310 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.034 -1.996 -0.398 0.00 0.00 +0.052 A ATOM 2 N LIG 1 -1.060 -1.204 0.199 0.00 0.00 -0.331 N ATOM 3 C LIG 1 0.188 -1.800 0.061 0.00 0.00 +0.109 A ATOM 4 C LIG 1 -0.024 -3.001 -0.607 0.00 0.00 +0.095 A ATOM 5 N LIG 1 0.952 -3.883 -0.891 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 2.156 -3.500 -0.441 0.00 0.00 +0.241 A ATOM 7 N LIG 1 2.456 -2.356 0.210 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.486 -1.455 0.460 0.00 0.00 +0.147 A ATOM 9 C LIG 1 -1.396 -3.110 -0.907 0.00 0.00 +0.056 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -6.561 -2.493 1.648 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -5.673 -1.945 0.571 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -4.301 -2.228 0.570 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -3.461 -1.692 -0.414 0.00 0.00 -0.001 A ATOM 14 C LIG 1 -4.001 -0.873 -1.409 0.00 0.00 +0.010 A ATOM 15 C LIG 1 -5.364 -0.575 -1.407 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -6.194 -1.101 -0.417 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 3.318 -4.426 -0.693 0.00 0.00 +0.375 C ATOM 18 O LIG 1 4.484 -4.241 -0.383 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 2.971 -5.566 -1.335 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 3.815 -6.053 -1.422 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 1.797 -0.255 1.090 0.00 0.00 -0.324 N ATOM 22 H LIG 1 1.265 0.515 0.703 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 3.214 0.088 1.268 0.00 0.00 +0.072 C ATOM 24 C LIG 1 3.286 1.111 2.403 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 3.820 0.611 -0.042 0.00 0.00 +0.009 C ATOM 26 C LIG 1 3.290 1.922 -0.693 0.00 0.00 +0.005 C ATOM 27 C LIG 1 4.719 2.142 -1.232 0.00 0.00 +0.001 C ATOM 28 C LIG 1 5.223 1.285 -0.051 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 29 ATOM 29 C LIG 1 -1.341 0.013 0.965 0.00 0.00 +0.157 C BRANCH 29 30 ATOM 30 C LIG 1 -0.984 1.302 0.253 0.00 0.00 -0.028 A ATOM 31 C LIG 1 -0.909 1.420 -1.141 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -0.573 2.638 -1.740 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -0.317 3.772 -0.959 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -0.401 3.663 0.435 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -0.740 2.446 1.032 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 0.081 5.078 -1.602 0.00 0.00 +0.417 C ATOM 37 F LIG 1 1.433 5.216 -1.691 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -0.395 5.220 -2.870 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -0.362 6.168 -0.915 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 9