REMARK Name = BDB006522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.314 -1.054 -1.356 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.505 -2.141 -1.719 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -0.694 -2.395 -1.019 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -1.708 -3.395 -1.136 0.00 0.00 -0.022 A ATOM 5 C LIG 1 -2.655 -3.142 -0.155 0.00 0.00 +0.020 A ATOM 6 N LIG 1 -2.257 -2.010 0.533 0.00 0.00 -0.339 N ATOM 7 C LIG 1 -3.911 -3.883 0.158 0.00 0.00 +0.064 C ATOM 8 C LIG 1 -1.739 -4.510 -2.124 0.00 0.00 +0.046 C ATOM 9 C LIG 1 -1.055 -1.543 0.026 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -0.265 -0.437 0.387 0.00 0.00 +0.027 A ATOM 11 C LIG 1 0.920 -0.204 -0.320 0.00 0.00 +0.015 A ENDROOT BRANCH 1 14 ATOM 12 N LIG 1 3.595 -0.206 -1.438 0.00 0.00 -0.305 N ATOM 13 H LIG 1 3.536 -0.147 -0.430 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 2.572 -0.830 -2.120 0.00 0.00 +0.245 C ATOM 15 O LIG 1 2.671 -1.221 -3.277 0.00 0.00 -0.270 OA BRANCH 12 16 ATOM 16 C LIG 1 4.911 -0.028 -2.032 0.00 0.00 +0.100 C ATOM 17 C LIG 1 4.907 1.072 -3.097 0.00 0.00 +0.033 C BRANCH 16 21 ATOM 18 C LIG 1 7.796 0.684 1.139 0.00 0.00 -0.047 A ATOM 19 C LIG 1 6.862 1.670 0.803 0.00 0.00 +0.004 A ATOM 20 C LIG 1 5.934 1.451 -0.219 0.00 0.00 +0.006 A ATOM 21 C LIG 1 5.926 0.243 -0.934 0.00 0.00 -0.027 A ATOM 22 C LIG 1 6.857 -0.745 -0.586 0.00 0.00 +0.006 A ATOM 23 C LIG 1 7.784 -0.526 0.437 0.00 0.00 +0.004 A BRANCH 18 24 ATOM 24 C LIG 1 8.803 0.925 2.237 0.00 0.00 +0.035 C BRANCH 24 26 ATOM 25 C LIG 1 10.850 1.349 0.778 0.00 0.00 +0.004 C ATOM 26 C LIG 1 9.918 1.900 1.848 0.00 0.00 +0.001 C ENDBRANCH 24 26 ENDBRANCH 18 24 ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 14 BRANCH 6 27 ATOM 27 C LIG 1 -2.966 -1.418 1.669 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 -4.192 -0.635 1.262 0.00 0.00 -0.028 A ATOM 29 C LIG 1 -5.408 -0.848 1.926 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -6.548 -0.114 1.583 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -6.502 0.862 0.577 0.00 0.00 -0.017 A ATOM 32 C LIG 1 -5.282 1.080 -0.078 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -4.140 0.348 0.263 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 -7.705 1.623 0.205 0.00 0.00 -0.004 A ATOM 35 C LIG 1 -8.347 2.530 1.073 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -9.541 3.167 0.697 0.00 0.00 +0.015 A ATOM 37 C LIG 1 -10.092 2.935 -0.561 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -9.460 2.063 -1.442 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -8.282 1.413 -1.062 0.00 0.00 +0.009 A BRANCH 35 40 ATOM 40 C LIG 1 -7.825 2.856 2.414 0.00 0.00 +0.337 C ATOM 41 O LIG 1 -8.466 2.846 3.448 0.00 0.00 -0.245 OA BRANCH 40 42 ATOM 42 O LIG 1 -6.549 3.272 2.366 0.00 0.00 -0.477 OA ATOM 43 H LIG 1 -6.324 3.476 3.296 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 35 40 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 6 27 TORSDOF 10