REMARK Name = BDB022486 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.872 -1.542 0.691 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -2.143 -0.332 0.624 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.772 -0.316 0.890 0.00 0.00 +0.033 A ATOM 4 C LIG 1 -0.086 -1.497 1.226 0.00 0.00 -0.013 A ATOM 5 C LIG 1 -0.819 -2.694 1.285 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -2.191 -2.719 1.018 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -7.255 -4.451 0.197 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -6.697 -3.160 -0.196 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -6.564 -2.241 0.957 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -5.118 -2.049 1.468 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -4.257 -1.512 0.388 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -4.554 -2.057 -0.964 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -5.410 -3.342 -0.902 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 1.361 -1.479 1.497 0.00 0.00 +0.018 A ATOM 15 C LIG 1 1.899 -2.018 2.676 0.00 0.00 +0.131 A ATOM 16 F LIG 1 1.094 -2.569 3.598 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.270 -2.003 2.935 0.00 0.00 +0.040 A ATOM 18 C LIG 1 4.146 -1.437 2.009 0.00 0.00 +0.016 A ATOM 19 C LIG 1 3.639 -0.885 0.828 0.00 0.00 +0.037 A ATOM 20 C LIG 1 2.260 -0.917 0.572 0.00 0.00 +0.024 A BRANCH 19 21 ATOM 21 C LIG 1 4.535 -0.291 -0.199 0.00 0.00 +0.244 C ATOM 22 N LIG 1 5.630 0.397 0.277 0.00 0.00 -0.308 N ATOM 23 H LIG 1 5.765 0.501 1.273 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 4.266 -0.415 -1.388 0.00 0.00 -0.270 OA BRANCH 22 25 ATOM 25 C LIG 1 6.617 0.982 -0.620 0.00 0.00 +0.073 C ATOM 26 C LIG 1 7.626 -0.080 -1.079 0.00 0.00 +0.022 C ATOM 27 C LIG 1 8.713 0.519 -1.967 0.00 0.00 +0.002 C ATOM 28 C LIG 1 9.412 1.693 -1.288 0.00 0.00 +0.000 C ATOM 29 C LIG 1 8.415 2.753 -0.830 0.00 0.00 +0.002 C ATOM 30 C LIG 1 7.330 2.155 0.062 0.00 0.00 +0.022 C ENDBRANCH 22 25 ENDBRANCH 19 21 ENDBRANCH 4 14 BRANCH 2 31 ATOM 31 N LIG 1 -2.898 0.810 0.286 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -3.877 0.579 0.129 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -2.466 2.101 0.127 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -1.328 2.535 0.229 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -3.576 3.028 -0.240 0.00 0.00 +0.065 A ATOM 36 C LIG 1 -3.635 3.699 -1.534 0.00 0.00 +0.073 A ATOM 37 C LIG 1 -4.663 4.530 -1.798 0.00 0.00 +0.083 A ATOM 38 C LIG 1 -5.716 4.777 -0.782 0.00 0.00 +0.249 A ATOM 39 O LIG 1 -6.653 5.531 -1.009 0.00 0.00 -0.268 OA ATOM 40 N LIG 1 -5.567 4.108 0.407 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -6.281 4.288 1.104 0.00 0.00 +0.168 HD ATOM 42 C LIG 1 -4.525 3.257 0.682 0.00 0.00 +0.099 A BRANCH 36 43 ATOM 43 C LIG 1 -2.564 3.412 -2.543 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -2.380 2.080 -2.727 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -2.879 3.918 -3.767 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -1.371 3.954 -2.206 0.00 0.00 -0.166 F ENDBRANCH 36 43 ENDBRANCH 33 35 ENDBRANCH 2 31 TORSDOF 7