REMARK Name = BDB010299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.055 0.259 0.500 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.876 1.004 0.571 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.653 1.836 1.659 0.00 0.00 +0.185 A ATOM 4 N LIG 1 0.541 2.484 1.578 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.060 2.099 0.438 0.00 0.00 +0.201 A ATOM 6 N LIG 1 -1.507 1.998 2.682 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -2.620 1.272 2.522 0.00 0.00 +0.203 A ATOM 8 N LIG 1 0.241 1.199 -0.216 0.00 0.00 -0.307 N ATOM 9 N LIG 1 -2.927 0.440 1.511 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -3.618 1.404 3.607 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -3.365 2.235 4.632 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -2.545 2.805 4.762 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -4.413 2.163 5.460 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -4.545 2.777 6.507 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -5.322 1.277 4.935 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.757 0.797 3.709 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 5 17 ATOM 17 N LIG 1 2.246 2.499 -0.097 0.00 0.00 -0.295 N ATOM 18 C LIG 1 2.298 3.951 -0.462 0.00 0.00 +0.107 C ATOM 19 C LIG 1 3.527 4.501 0.274 0.00 0.00 +0.026 C ATOM 20 C LIG 1 4.425 3.289 0.417 0.00 0.00 +0.021 C ATOM 21 C LIG 1 3.421 2.197 0.749 0.00 0.00 +0.108 C BRANCH 18 22 ATOM 22 C LIG 1 2.436 4.109 -1.981 0.00 0.00 +0.235 C ATOM 23 F LIG 1 1.257 3.791 -2.586 0.00 0.00 -0.247 F ENDBRANCH 18 22 ENDBRANCH 5 17 BRANCH 1 24 ATOM 24 N LIG 1 -2.352 -0.616 -0.530 0.00 0.00 -0.324 N ATOM 25 H LIG 1 -1.533 -1.084 -0.893 0.00 0.00 +0.148 HD BRANCH 24 27 ATOM 26 C LIG 1 -4.833 -0.695 -0.593 0.00 0.00 +0.028 C ATOM 27 C LIG 1 -3.531 -1.493 -0.506 0.00 0.00 +0.072 C BRANCH 27 28 ATOM 28 C LIG 1 -3.553 -2.475 0.675 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -2.360 -3.467 0.786 0.00 0.00 +0.005 C ATOM 30 C LIG 1 -3.216 -4.505 0.039 0.00 0.00 +0.001 C ATOM 31 C LIG 1 -4.459 -3.729 0.511 0.00 0.00 +0.005 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 8 32 ATOM 32 C LIG 1 0.505 0.654 -1.534 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LIG 1 1.645 -0.382 -1.596 0.00 0.00 +0.009 C ATOM 34 C LIG 1 1.796 -0.924 -3.022 0.00 0.00 +0.005 C ATOM 35 C LIG 1 3.027 -1.825 -3.160 0.00 0.00 +0.003 C ATOM 36 C LIG 1 3.282 -2.739 -1.948 0.00 0.00 -0.014 C ATOM 37 C LIG 1 4.493 -2.270 -1.135 0.00 0.00 +0.007 C ATOM 38 C LIG 1 2.036 -2.871 -1.069 0.00 0.00 +0.003 C ATOM 39 C LIG 1 1.483 -1.530 -0.583 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 8 32 TORSDOF 8