REMARK Name = BDB022594 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.505 -1.329 -0.450 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -0.659 -0.286 -0.014 0.00 0.00 +0.055 A ATOM 3 C LIG 1 0.652 -0.558 0.383 0.00 0.00 +0.033 A ATOM 4 C LIG 1 1.164 -1.868 0.350 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.313 -2.896 -0.088 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -1.005 -2.634 -0.478 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 -5.896 -2.863 0.580 0.00 0.00 +0.026 C ATOM 8 C LIG 1 -4.876 -2.470 -0.498 0.00 0.00 +0.071 C ATOM 9 N LIG 1 -5.564 -1.893 -1.686 0.00 0.00 -0.297 NA ATOM 10 C LIG 1 -6.256 -2.920 -2.468 0.00 0.00 +0.105 C ATOM 11 C LIG 1 -4.638 -1.113 -2.552 0.00 0.00 +0.071 C ATOM 12 C LIG 1 -5.030 0.367 -2.454 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -3.131 -1.316 -2.239 0.00 0.00 +0.123 C ATOM 14 N LIG 1 -2.832 -1.007 -0.827 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -3.846 -1.492 0.142 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 2.554 -2.146 0.764 0.00 0.00 +0.018 A ATOM 17 C LIG 1 2.877 -3.201 1.635 0.00 0.00 +0.134 A ATOM 18 F LIG 1 1.912 -4.000 2.117 0.00 0.00 -0.205 F ATOM 19 C LIG 1 4.186 -3.452 2.034 0.00 0.00 +0.077 A ATOM 20 C LIG 1 5.206 -2.638 1.565 0.00 0.00 +0.131 A ATOM 21 F LIG 1 6.464 -2.899 1.948 0.00 0.00 -0.205 F ATOM 22 C LIG 1 4.944 -1.576 0.697 0.00 0.00 +0.003 A ATOM 23 C LIG 1 3.615 -1.343 0.300 0.00 0.00 +0.019 A BRANCH 22 24 ATOM 24 C LIG 1 6.066 -0.688 0.212 0.00 0.00 +0.122 C BRANCH 24 25 ATOM 25 N LIG 1 6.474 0.333 1.194 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 5.445 1.362 1.374 0.00 0.00 +0.105 C BRANCH 25 27 ATOM 27 C LIG 1 7.825 0.833 0.825 0.00 0.00 +0.108 C ATOM 28 C LIG 1 8.351 1.898 1.798 0.00 0.00 +0.181 C ATOM 29 O LIG 1 8.072 2.960 0.843 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 7.843 1.974 -0.200 0.00 0.00 +0.181 C ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 4 16 BRANCH 2 31 ATOM 31 N LIG 1 -1.240 0.999 -0.004 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -2.219 0.968 -0.286 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -0.644 2.199 0.285 0.00 0.00 +0.250 C ATOM 34 O LIG 1 0.536 2.410 0.534 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -1.601 3.339 0.203 0.00 0.00 +0.065 A ATOM 36 C LIG 1 -2.704 3.543 1.136 0.00 0.00 +0.073 A ATOM 37 C LIG 1 -3.510 4.613 0.977 0.00 0.00 +0.083 A ATOM 38 C LIG 1 -3.283 5.574 -0.131 0.00 0.00 +0.249 A ATOM 39 O LIG 1 -4.018 6.539 -0.293 0.00 0.00 -0.268 OA ATOM 40 N LIG 1 -2.210 5.305 -0.942 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -2.044 5.971 -1.689 0.00 0.00 +0.168 HD ATOM 42 C LIG 1 -1.380 4.223 -0.783 0.00 0.00 +0.099 A BRANCH 36 43 ATOM 43 C LIG 1 -2.885 2.580 2.269 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -3.806 3.014 3.170 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -1.741 2.369 2.961 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -3.325 1.374 1.830 0.00 0.00 -0.166 F ENDBRANCH 36 43 ENDBRANCH 33 35 ENDBRANCH 2 31 TORSDOF 8