REMARK Name = BDB027343 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.980 -0.187 0.529 0.00 0.00 +0.072 A ATOM 2 N LIG 1 1.679 -1.189 -0.323 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 0.373 -1.377 -0.635 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -0.695 -0.617 -0.149 0.00 0.00 +0.053 A ATOM 5 C LIG 1 -0.362 0.416 0.742 0.00 0.00 -0.003 A ATOM 6 C LIG 1 0.990 0.629 1.071 0.00 0.00 +0.035 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 6.151 0.292 1.546 0.00 0.00 +0.121 A ATOM 8 C LIG 1 5.779 0.106 0.217 0.00 0.00 +0.055 A ATOM 9 C LIG 1 4.421 -0.039 -0.152 0.00 0.00 +0.030 A ATOM 10 C LIG 1 3.413 -0.016 0.840 0.00 0.00 +0.009 A ATOM 11 C LIG 1 3.816 0.170 2.178 0.00 0.00 +0.014 A ATOM 12 C LIG 1 5.162 0.325 2.523 0.00 0.00 +0.046 A BRANCH 9 13 ATOM 13 C LIG 1 4.114 -0.241 -1.620 0.00 0.00 +0.372 C ATOM 14 F LIG 1 4.247 -1.541 -2.006 0.00 0.00 -0.204 F ATOM 15 F LIG 1 4.985 0.453 -2.419 0.00 0.00 -0.204 F ENDBRANCH 9 13 BRANCH 7 17 ATOM 16 C LIG 1 8.473 0.410 1.052 0.00 0.00 +0.277 C ATOM 17 O LIG 1 7.425 0.450 2.014 0.00 0.00 -0.495 OA ENDBRANCH 7 17 ENDBRANCH 1 10 BRANCH 4 18 ATOM 18 N LIG 1 -2.035 -0.863 -0.482 0.00 0.00 -0.327 N ATOM 19 C LIG 1 -2.700 -1.825 0.438 0.00 0.00 +0.129 C ATOM 20 C LIG 1 -3.235 -3.111 -0.273 0.00 0.00 +0.064 C ATOM 21 C LIG 1 -4.174 -2.704 -1.440 0.00 0.00 +0.028 C ATOM 22 C LIG 1 -3.786 -1.382 -2.116 0.00 0.00 +0.021 C ATOM 23 C LIG 1 -2.317 -1.026 -1.919 0.00 0.00 +0.105 C BRANCH 20 24 ATOM 24 N LIG 1 -2.095 -3.857 -0.895 0.00 0.00 -0.321 NA ATOM 25 H LIG 1 -2.417 -4.646 -1.449 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 -1.452 -4.202 -0.183 0.00 0.00 +0.119 HD ENDBRANCH 20 24 BRANCH 20 27 ATOM 27 C LIG 1 -3.938 -4.069 0.750 0.00 0.00 +0.202 C BRANCH 27 28 ATOM 28 C LIG 1 -4.937 -3.397 1.707 0.00 0.00 +0.371 C ATOM 29 F LIG 1 -5.707 -2.484 1.071 0.00 0.00 -0.206 F ATOM 30 F LIG 1 -4.255 -2.721 2.669 0.00 0.00 -0.206 F ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 O LIG 1 -4.568 -5.171 0.071 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 -3.876 -5.646 -0.419 0.00 0.00 +0.210 HD ENDBRANCH 27 31 ENDBRANCH 20 27 ENDBRANCH 4 18 BRANCH 5 33 ATOM 33 C LIG 1 -1.403 1.350 1.308 0.00 0.00 +0.161 C BRANCH 33 34 ATOM 34 N LIG 1 -1.608 2.497 0.445 0.00 0.00 -0.310 N ATOM 35 C LIG 1 -0.927 3.681 0.500 0.00 0.00 +0.166 A ATOM 36 C LIG 1 -1.507 4.467 -0.483 0.00 0.00 +0.147 A ATOM 37 C LIG 1 -0.982 5.759 -0.648 0.00 0.00 +0.147 A ATOM 38 N LIG 1 0.052 6.141 0.136 0.00 0.00 -0.219 NA ATOM 39 C LIG 1 0.511 5.270 1.061 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -2.518 3.782 -1.129 0.00 0.00 -0.231 NA ATOM 41 N LIG 1 0.084 4.016 1.319 0.00 0.00 -0.216 NA ATOM 42 C LIG 1 -2.556 2.606 -0.538 0.00 0.00 +0.202 A BRANCH 37 43 ATOM 43 N LIG 1 -1.458 6.660 -1.592 0.00 0.00 -0.341 N ATOM 44 H LIG 1 -1.968 6.215 -2.346 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 -0.766 7.355 -1.837 0.00 0.00 +0.144 HD ENDBRANCH 37 43 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 11