REMARK Name = BDB043256 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.196 0.658 1.110 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.482 0.505 0.442 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.744 -0.451 0.198 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -1.959 1.476 -0.418 0.00 0.00 +0.235 C ATOM 5 O LIG 1 -1.449 2.590 -0.515 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.151 1.007 -1.285 0.00 0.00 +0.167 C BRANCH 6 7 ATOM 7 N LIG 1 -4.217 0.505 -0.408 0.00 0.00 -0.281 N ATOM 8 C LIG 1 -4.255 -0.795 0.064 0.00 0.00 +0.248 C ATOM 9 O LIG 1 -3.505 -1.712 -0.217 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -5.342 -0.860 1.045 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -5.869 0.423 1.192 0.00 0.00 -0.018 A ATOM 12 C LIG 1 -6.917 0.649 2.066 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -7.421 -0.441 2.785 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -6.875 -1.730 2.630 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -5.816 -1.950 1.749 0.00 0.00 +0.013 A ATOM 16 C LIG 1 -5.139 1.378 0.306 0.00 0.00 +0.144 C ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 -3.596 2.124 -2.248 0.00 0.00 +0.067 C BRANCH 17 18 ATOM 18 C LIG 1 -4.748 1.777 -3.170 0.00 0.00 -0.045 A ATOM 19 C LIG 1 -5.762 2.721 -3.398 0.00 0.00 +0.004 A ATOM 20 C LIG 1 -6.832 2.427 -4.247 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.895 1.193 -4.888 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.885 0.256 -4.689 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -4.815 0.547 -3.839 0.00 0.00 +0.004 A ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 C LIG 1 0.891 0.038 0.201 0.00 0.00 +0.234 C ATOM 25 N LIG 1 2.189 0.316 0.579 0.00 0.00 -0.308 N ATOM 26 H LIG 1 2.346 0.706 1.499 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 0.627 -0.690 -0.755 0.00 0.00 -0.274 OA BRANCH 25 28 ATOM 28 C LIG 1 3.326 -0.374 -0.050 0.00 0.00 +0.113 C BRANCH 28 29 ATOM 29 C LIG 1 3.363 -1.849 0.430 0.00 0.00 +0.243 C BRANCH 29 30 ATOM 30 C LIG 1 4.343 -2.686 -0.402 0.00 0.00 +0.338 C ATOM 31 O LIG 1 4.813 -2.376 -1.486 0.00 0.00 -0.248 OA BRANCH 30 32 ATOM 32 O LIG 1 4.593 -3.858 0.261 0.00 0.00 -0.460 OA BRANCH 32 33 ATOM 33 C LIG 1 5.515 -4.763 -0.377 0.00 0.00 +0.170 C ATOM 34 C LIG 1 6.936 -4.402 0.039 0.00 0.00 +0.052 C ATOM 35 C LIG 1 5.153 -6.171 0.081 0.00 0.00 +0.052 C ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 O LIG 1 3.669 -1.886 1.831 0.00 0.00 -0.379 OA ATOM 37 H LIG 1 3.770 -2.831 2.052 0.00 0.00 +0.211 HD ENDBRANCH 29 36 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 4.641 0.367 0.296 0.00 0.00 +0.029 C BRANCH 38 39 ATOM 39 C LIG 1 4.935 1.676 -0.471 0.00 0.00 -0.009 C ATOM 40 C LIG 1 3.850 2.748 -0.347 0.00 0.00 +0.003 C ATOM 41 C LIG 1 4.322 4.092 -0.911 0.00 0.00 +0.000 C ATOM 42 C LIG 1 5.341 3.957 -2.045 0.00 0.00 +0.000 C ATOM 43 C LIG 1 5.144 2.670 -2.833 0.00 0.00 +0.000 C ATOM 44 C LIG 1 5.288 1.425 -1.951 0.00 0.00 +0.003 C ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 25 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 -0.205 -0.056 2.470 0.00 0.00 +0.032 C BRANCH 45 46 ATOM 46 C LIG 1 -1.237 0.533 3.437 0.00 0.00 +0.002 C BRANCH 46 48 ATOM 47 C LIG 1 -1.426 -1.543 4.915 0.00 0.00 +0.004 C ATOM 48 C LIG 1 -1.142 -0.050 4.849 0.00 0.00 -0.003 C ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 17