REMARK Name = BDB035542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.275 -2.120 0.305 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -1.964 -1.883 0.471 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.492 -0.630 0.289 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -2.336 0.427 -0.033 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -3.719 0.232 -0.172 0.00 0.00 -0.027 A ATOM 6 C LIG 1 -4.162 -1.090 0.007 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.105 -0.453 0.450 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.639 0.691 0.209 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.306 1.782 -0.218 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.030 0.364 0.555 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.151 1.172 0.488 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.382 0.621 0.868 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.433 -0.723 1.321 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.285 -1.535 1.379 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.081 -0.961 0.979 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.711 -1.560 0.919 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.348 -2.966 1.841 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.987 -3.838 0.860 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.501 -3.208 2.879 0.00 0.00 -0.166 F ATOM 20 F LIG 1 4.579 -3.358 2.262 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.646 1.459 0.819 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.687 0.773 0.050 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.336 0.598 -0.893 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.976 1.479 0.082 0.00 0.00 +0.017 C ATOM 25 C LIG 1 9.055 0.448 -0.377 0.00 0.00 +0.022 C ATOM 26 C LIG 1 9.921 0.933 0.807 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.614 1.376 1.499 0.00 0.00 +0.022 C ATOM 28 C LIG 1 7.989 2.816 -0.635 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 -4.746 1.411 -0.505 0.00 0.00 +0.057 C ATOM 30 C LIG 1 -5.908 1.613 0.561 0.00 0.00 +0.030 C ATOM 31 C LIG 1 -5.733 3.090 0.372 0.00 0.00 +0.020 C ATOM 32 C LIG 1 -5.955 4.049 1.495 0.00 0.00 +0.169 C ATOM 33 O LIG 1 -6.708 4.926 0.603 0.00 0.00 -0.379 OA ATOM 34 C LIG 1 -6.751 3.870 -0.408 0.00 0.00 +0.169 C ATOM 35 C LIG 1 -4.349 2.912 -0.197 0.00 0.00 +0.030 C BRANCH 29 36 ATOM 36 C LIG 1 -5.300 1.244 -1.985 0.00 0.00 +0.144 A ATOM 37 N LIG 1 -4.604 1.315 -3.161 0.00 0.00 -0.320 N ATOM 38 C LIG 1 -3.207 1.585 -3.365 0.00 0.00 +0.151 C ATOM 39 C LIG 1 -5.518 1.108 -4.150 0.00 0.00 +0.224 A ATOM 40 N LIG 1 -6.703 0.923 -3.619 0.00 0.00 -0.138 NA ATOM 41 N LIG 1 -6.567 1.010 -2.256 0.00 0.00 -0.134 NA ENDBRANCH 29 36 ENDBRANCH 5 29 BRANCH 1 42 ATOM 42 N LIG 1 -3.797 -3.407 0.493 0.00 0.00 -0.325 N ATOM 43 H LIG 1 -4.452 -3.623 -0.258 0.00 0.00 +0.148 HD BRANCH 42 45 ATOM 44 C LIG 1 -2.176 -4.952 -0.561 0.00 0.00 +0.029 C ATOM 45 C LIG 1 -2.838 -4.495 0.743 0.00 0.00 +0.082 C BRANCH 45 46 ATOM 46 C LIG 1 -3.540 -5.649 1.481 0.00 0.00 +0.140 C BRANCH 46 47 ATOM 47 C LIG 1 -4.574 -6.301 0.670 0.00 0.00 +0.064 C ATOM 48 N LIG 1 -5.382 -6.815 0.015 0.00 0.00 -0.197 NA ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 1 42 TORSDOF 11