REMARK Name = BDB050874 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.955 0.712 0.853 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.706 0.092 -0.356 0.00 0.00 +0.234 C ATOM 3 N LIG 1 2.642 -0.876 -0.083 0.00 0.00 -0.304 N ATOM 4 H LIG 1 2.674 -1.315 0.833 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 1.546 0.523 -1.501 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 3.385 -1.552 -1.145 0.00 0.00 +0.149 C BRANCH 6 7 ATOM 7 C LIG 1 3.808 -2.938 -0.651 0.00 0.00 +0.255 C ATOM 8 O LIG 1 3.793 -3.212 0.556 0.00 0.00 -0.286 OA BRANCH 7 9 ATOM 9 C LIG 1 4.252 -3.911 -1.729 0.00 0.00 +0.453 C ATOM 10 F LIG 1 5.566 -3.759 -2.048 0.00 0.00 -0.163 F ATOM 11 F LIG 1 3.560 -3.749 -2.890 0.00 0.00 -0.163 F ATOM 12 F LIG 1 4.093 -5.213 -1.369 0.00 0.00 -0.163 F ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 13 ATOM 13 C LIG 1 4.546 -0.708 -1.705 0.00 0.00 +0.034 C BRANCH 13 14 ATOM 14 C LIG 1 5.337 0.173 -0.704 0.00 0.00 -0.009 C ATOM 15 C LIG 1 6.337 1.078 -1.453 0.00 0.00 +0.003 C ATOM 16 C LIG 1 7.556 0.321 -1.979 0.00 0.00 +0.000 C ATOM 17 C LIG 1 8.252 -0.466 -0.873 0.00 0.00 +0.000 C ATOM 18 C LIG 1 7.283 -1.377 -0.125 0.00 0.00 +0.000 C ATOM 19 C LIG 1 6.075 -0.603 0.396 0.00 0.00 +0.003 C ENDBRANCH 13 14 ENDBRANCH 6 13 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 N LIG 1 -0.299 1.272 0.341 0.00 0.00 -0.302 N ATOM 21 H LIG 1 -0.180 2.107 -0.219 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 -1.352 0.455 -0.036 0.00 0.00 +0.234 C ATOM 23 O LIG 1 -1.315 -0.767 0.106 0.00 0.00 -0.274 OA BRANCH 22 24 ATOM 24 C LIG 1 -2.527 1.182 -0.738 0.00 0.00 +0.166 C BRANCH 24 25 ATOM 25 N LIG 1 -3.598 0.222 -0.995 0.00 0.00 -0.269 N ATOM 26 H LIG 1 -3.492 -0.409 -1.776 0.00 0.00 +0.153 HD ATOM 27 C LIG 1 -4.401 -0.279 -0.016 0.00 0.00 +0.401 C ATOM 28 O LIG 1 -4.478 0.144 1.125 0.00 0.00 -0.226 OA BRANCH 27 29 ATOM 29 O LIG 1 -5.087 -1.328 -0.524 0.00 0.00 -0.445 OA BRANCH 29 30 ATOM 30 C LIG 1 -6.014 -2.074 0.303 0.00 0.00 +0.107 C ATOM 31 C LIG 1 -7.174 -1.191 0.776 0.00 0.00 +0.055 C ATOM 32 C LIG 1 -5.295 -2.753 1.474 0.00 0.00 +0.055 C ATOM 33 C LIG 1 -6.574 -3.163 -0.625 0.00 0.00 +0.055 C ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 24 25 BRANCH 24 34 ATOM 34 C LIG 1 -2.965 2.466 -0.005 0.00 0.00 +0.067 C BRANCH 34 35 ATOM 35 C LIG 1 -4.024 3.250 -0.748 0.00 0.00 -0.045 A ATOM 36 C LIG 1 -5.360 3.206 -0.330 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -6.342 3.920 -1.019 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -5.997 4.685 -2.131 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -4.670 4.737 -2.556 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -3.687 4.023 -1.868 0.00 0.00 +0.004 A ENDBRANCH 34 35 ENDBRANCH 24 34 ENDBRANCH 22 24 ENDBRANCH 1 20 BRANCH 1 41 ATOM 41 C LIG 1 0.797 -0.193 2.088 0.00 0.00 +0.034 C BRANCH 41 43 ATOM 42 C LIG 1 0.453 1.702 3.763 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -0.086 0.379 3.218 0.00 0.00 -0.015 C ATOM 44 C LIG 1 -0.198 -0.642 4.353 0.00 0.00 +0.007 C ENDBRANCH 41 43 ENDBRANCH 1 41 TORSDOF 15