REMARK Name = BDB021833 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.373 -0.075 0.847 0.00 0.00 +0.118 C ATOM 2 C LIG 1 -1.084 0.358 0.535 0.00 0.00 +0.212 C ATOM 3 C LIG 1 -1.480 1.641 1.299 0.00 0.00 +0.131 C ATOM 4 N LIG 1 -0.332 2.542 1.455 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 0.670 1.951 2.360 0.00 0.00 +0.087 C ATOM 6 C LIG 1 0.781 0.426 2.238 0.00 0.00 +0.041 C ENDROOT BRANCH 1 9 ATOM 7 O LIG 1 2.977 -1.032 0.391 0.00 0.00 -0.252 OA ATOM 8 C LIG 1 2.564 -0.121 -0.314 0.00 0.00 +0.304 C ATOM 9 N LIG 1 1.296 0.408 -0.185 0.00 0.00 -0.293 N ATOM 10 H LIG 1 1.217 1.395 -0.393 0.00 0.00 +0.151 HD ATOM 11 N LIG 1 3.246 0.512 -1.329 0.00 0.00 -0.269 N ATOM 12 H LIG 1 2.662 1.036 -1.964 0.00 0.00 +0.156 HD BRANCH 11 13 ATOM 13 C LIG 1 4.589 0.326 -1.708 0.00 0.00 +0.035 A ATOM 14 C LIG 1 5.511 -0.409 -0.960 0.00 0.00 +0.035 A ATOM 15 C LIG 1 6.845 -0.545 -1.387 0.00 0.00 +0.057 A ATOM 16 C LIG 1 7.242 0.063 -2.586 0.00 0.00 +0.012 A ATOM 17 C LIG 1 6.330 0.805 -3.334 0.00 0.00 +0.002 A ATOM 18 C LIG 1 5.012 0.938 -2.894 0.00 0.00 +0.023 A BRANCH 15 19 ATOM 19 C LIG 1 7.816 -1.360 -0.570 0.00 0.00 +0.417 C ATOM 20 F LIG 1 9.119 -1.135 -0.905 0.00 0.00 -0.166 F ATOM 21 F LIG 1 7.625 -2.700 -0.711 0.00 0.00 -0.166 F ATOM 22 F LIG 1 7.733 -1.105 0.766 0.00 0.00 -0.166 F ENDBRANCH 15 19 ENDBRANCH 11 13 ENDBRANCH 1 9 BRANCH 2 23 ATOM 23 O LIG 1 -2.006 -0.680 0.944 0.00 0.00 -0.444 OA BRANCH 23 24 ATOM 24 C LIG 1 -2.200 -1.687 0.049 0.00 0.00 +0.405 C ATOM 25 N LIG 1 -3.072 -2.578 0.606 0.00 0.00 -0.251 N ATOM 26 H LIG 1 -3.379 -2.315 1.532 0.00 0.00 +0.158 HD ATOM 27 O LIG 1 -1.667 -1.738 -1.046 0.00 0.00 -0.226 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.564 -3.775 0.060 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -4.459 -4.517 0.842 0.00 0.00 +0.035 A ATOM 30 C LIG 1 -5.007 -5.724 0.373 0.00 0.00 +0.057 A ATOM 31 C LIG 1 -4.631 -6.192 -0.893 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -3.741 -5.459 -1.676 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -3.211 -4.256 -1.202 0.00 0.00 +0.023 A BRANCH 30 34 ATOM 34 C LIG 1 -5.952 -6.521 1.236 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -5.301 -7.430 2.013 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -6.673 -5.745 2.093 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -6.868 -7.229 0.517 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 25 28 ENDBRANCH 23 24 ENDBRANCH 2 23 BRANCH 4 38 ATOM 38 C LIG 1 -0.724 3.880 1.930 0.00 0.00 +0.119 C BRANCH 38 39 ATOM 39 C LIG 1 -1.466 4.684 0.884 0.00 0.00 -0.033 A ATOM 40 C LIG 1 -2.776 5.126 1.117 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -3.454 5.873 0.151 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -2.829 6.187 -1.055 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -1.526 5.757 -1.297 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -0.847 5.011 -0.333 0.00 0.00 +0.005 A ENDBRANCH 38 39 ENDBRANCH 4 38 TORSDOF 9