REMARK Name = BDB027254 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.308 -1.115 -0.246 0.00 0.00 +0.053 A ATOM 2 C LIG 1 0.490 -0.181 0.434 0.00 0.00 -0.003 A ATOM 3 C LIG 1 1.744 -0.596 0.929 0.00 0.00 +0.035 A ATOM 4 C LIG 1 2.196 -1.898 0.712 0.00 0.00 +0.071 A ATOM 5 N LIG 1 1.438 -2.801 0.051 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 0.231 -2.394 -0.407 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 3.501 -2.392 1.200 0.00 0.00 +0.003 A ATOM 8 C LIG 1 3.665 -3.744 1.552 0.00 0.00 +0.048 A ATOM 9 C LIG 1 4.887 -4.219 2.017 0.00 0.00 +0.124 A ATOM 10 F LIG 1 5.009 -5.512 2.348 0.00 0.00 -0.205 F ATOM 11 C LIG 1 5.982 -3.375 2.144 0.00 0.00 +0.038 A ATOM 12 C LIG 1 5.854 -2.036 1.792 0.00 0.00 +0.003 A ATOM 13 C LIG 1 4.627 -1.551 1.322 0.00 0.00 +0.010 A ENDBRANCH 4 7 BRANCH 1 16 ATOM 14 C LIG 1 -4.019 -1.011 -0.862 0.00 0.00 +0.042 C ATOM 15 C LIG 1 -2.672 -1.675 -0.444 0.00 0.00 +0.127 C ATOM 16 N LIG 1 -1.567 -0.748 -0.742 0.00 0.00 -0.327 N ATOM 17 C LIG 1 -1.511 -0.211 -2.120 0.00 0.00 +0.105 C ATOM 18 C LIG 1 -2.592 -0.816 -3.013 0.00 0.00 +0.021 C ATOM 19 C LIG 1 -3.998 -0.767 -2.399 0.00 0.00 +0.025 C BRANCH 14 20 ATOM 20 N LIG 1 -5.178 -1.885 -0.574 0.00 0.00 -0.323 NA ATOM 21 H LIG 1 -5.033 -2.811 -0.975 0.00 0.00 +0.119 HD ATOM 22 H LIG 1 -5.243 -2.029 0.440 0.00 0.00 +0.119 HD ENDBRANCH 14 20 BRANCH 14 23 ATOM 23 C LIG 1 -4.239 0.345 -0.140 0.00 0.00 +0.144 C BRANCH 23 24 ATOM 24 C LIG 1 -4.050 0.278 1.358 0.00 0.00 +0.309 C ATOM 25 O LIG 1 -4.343 -0.682 2.059 0.00 0.00 -0.251 OA BRANCH 24 27 ATOM 26 C LIG 1 -3.392 1.508 3.239 0.00 0.00 +0.280 C ATOM 27 O LIG 1 -3.541 1.455 1.821 0.00 0.00 -0.468 OA ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 14 23 ENDBRANCH 1 16 BRANCH 2 28 ATOM 28 C LIG 1 -0.016 1.215 0.725 0.00 0.00 +0.161 C BRANCH 28 29 ATOM 29 N LIG 1 0.962 2.246 0.419 0.00 0.00 -0.310 N ATOM 30 C LIG 1 1.332 2.673 -0.827 0.00 0.00 +0.166 A ATOM 31 C LIG 1 2.270 3.666 -0.594 0.00 0.00 +0.147 A ATOM 32 C LIG 1 2.838 4.275 -1.726 0.00 0.00 +0.147 A ATOM 33 N LIG 1 2.426 3.876 -2.950 0.00 0.00 -0.219 NA ATOM 34 C LIG 1 1.502 2.893 -3.026 0.00 0.00 +0.225 A ATOM 35 N LIG 1 2.448 3.868 0.761 0.00 0.00 -0.231 NA ATOM 36 N LIG 1 0.892 2.236 -2.019 0.00 0.00 -0.216 NA ATOM 37 C LIG 1 1.639 3.005 1.337 0.00 0.00 +0.202 A BRANCH 32 38 ATOM 38 N LIG 1 3.790 5.284 -1.651 0.00 0.00 -0.341 N ATOM 39 H LIG 1 3.789 5.769 -0.761 0.00 0.00 +0.144 HD ATOM 40 H LIG 1 3.815 5.845 -2.492 0.00 0.00 +0.144 HD ENDBRANCH 32 38 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 9