REMARK Name = BDB022530 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.186 -0.894 0.439 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.783 0.457 0.550 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.527 0.779 1.072 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.359 -0.228 1.494 0.00 0.00 -0.013 A ATOM 5 C LIG 1 -0.050 -1.566 1.375 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -1.306 -1.896 0.857 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 -4.782 -2.741 -3.309 0.00 0.00 +0.026 C ATOM 8 C LIG 1 -4.848 -2.132 -1.905 0.00 0.00 +0.071 C ATOM 9 N LIG 1 -5.625 -3.038 -1.017 0.00 0.00 -0.297 NA ATOM 10 C LIG 1 -7.057 -2.732 -1.090 0.00 0.00 +0.105 C ATOM 11 C LIG 1 -5.154 -3.031 0.391 0.00 0.00 +0.071 C ATOM 12 C LIG 1 -4.312 -4.294 0.622 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -4.420 -1.749 0.876 0.00 0.00 +0.123 C ATOM 14 N LIG 1 -3.464 -1.175 -0.095 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -3.408 -1.844 -1.407 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 1.687 0.109 2.035 0.00 0.00 +0.018 A ATOM 17 C LIG 1 1.845 1.007 3.103 0.00 0.00 +0.131 A ATOM 18 F LIG 1 0.771 1.572 3.677 0.00 0.00 -0.205 F ATOM 19 C LIG 1 3.102 1.324 3.617 0.00 0.00 +0.040 A ATOM 20 C LIG 1 4.245 0.747 3.066 0.00 0.00 +0.016 A ATOM 21 C LIG 1 4.123 -0.143 1.993 0.00 0.00 +0.037 A ATOM 22 C LIG 1 2.851 -0.465 1.493 0.00 0.00 +0.024 A BRANCH 21 23 ATOM 23 C LIG 1 5.310 -0.792 1.374 0.00 0.00 +0.244 C ATOM 24 N LIG 1 6.482 -0.062 1.396 0.00 0.00 -0.308 N ATOM 25 H LIG 1 6.420 0.928 1.592 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 5.203 -1.898 0.859 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 7.676 -0.530 0.699 0.00 0.00 +0.073 C ATOM 28 C LIG 1 7.546 -0.262 -0.812 0.00 0.00 +0.022 C ATOM 29 C LIG 1 8.904 -0.074 -1.475 0.00 0.00 +0.002 C ATOM 30 C LIG 1 9.658 1.121 -0.890 0.00 0.00 +0.000 C ATOM 31 C LIG 1 9.340 1.382 0.584 0.00 0.00 +0.002 C ATOM 32 C LIG 1 8.936 0.104 1.311 0.00 0.00 +0.022 C ENDBRANCH 24 27 ENDBRANCH 21 23 ENDBRANCH 4 16 BRANCH 2 33 ATOM 33 N LIG 1 -2.727 1.407 0.104 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -3.578 0.955 -0.226 0.00 0.00 +0.155 HD ATOM 35 C LIG 1 -2.619 2.773 0.094 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -1.675 3.456 0.469 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -3.859 3.442 -0.398 0.00 0.00 +0.065 A ATOM 38 C LIG 1 -4.362 3.343 -1.764 0.00 0.00 +0.073 A ATOM 39 C LIG 1 -5.485 4.009 -2.100 0.00 0.00 +0.083 A ATOM 40 C LIG 1 -6.210 4.831 -1.099 0.00 0.00 +0.249 A ATOM 41 O LIG 1 -7.239 5.423 -1.392 0.00 0.00 -0.268 OA ATOM 42 N LIG 1 -5.648 4.874 0.152 0.00 0.00 -0.328 N ATOM 43 H LIG 1 -6.130 5.451 0.834 0.00 0.00 +0.168 HD ATOM 44 C LIG 1 -4.500 4.207 0.501 0.00 0.00 +0.099 A BRANCH 38 45 ATOM 45 C LIG 1 -3.599 2.533 -2.764 0.00 0.00 +0.418 C ATOM 46 F LIG 1 -3.717 1.204 -2.513 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -4.056 2.717 -4.031 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -2.278 2.828 -2.785 0.00 0.00 -0.166 F ENDBRANCH 38 45 ENDBRANCH 35 37 ENDBRANCH 2 33 TORSDOF 7