REMARK Name = BDB003694 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.116 -0.527 -0.597 0.00 0.00 -0.192 N ATOM 2 C LIG 1 3.093 -1.406 -1.689 0.00 0.00 +0.280 A ATOM 3 O LIG 1 3.986 -1.567 -2.519 0.00 0.00 -0.265 OA ATOM 4 C LIG 1 1.891 -2.258 -1.807 0.00 0.00 +0.051 A ATOM 5 C LIG 1 0.950 -2.277 -0.784 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -0.198 -3.069 -0.910 0.00 0.00 +0.011 A ATOM 7 C LIG 1 -0.390 -3.846 -2.056 0.00 0.00 +0.001 A ATOM 8 C LIG 1 0.558 -3.835 -3.076 0.00 0.00 +0.001 A ATOM 9 C LIG 1 1.230 -1.431 0.383 0.00 0.00 +0.154 A ATOM 10 C LIG 1 1.699 -3.042 -2.954 0.00 0.00 +0.014 A ATOM 11 N LIG 1 2.235 -0.610 0.460 0.00 0.00 -0.158 NA ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 6.153 2.395 0.035 0.00 0.00 +0.124 A ATOM 13 C LIG 1 5.658 2.174 -1.252 0.00 0.00 +0.093 A ATOM 14 C LIG 1 4.660 1.215 -1.489 0.00 0.00 +0.149 A ATOM 15 C LIG 1 4.134 0.464 -0.422 0.00 0.00 +0.111 A ATOM 16 C LIG 1 4.615 0.729 0.873 0.00 0.00 +0.035 A ATOM 17 C LIG 1 5.624 1.672 1.100 0.00 0.00 +0.048 A BRANCH 12 19 ATOM 18 C LIG 1 7.696 3.583 1.400 0.00 0.00 +0.277 C ATOM 19 O LIG 1 7.127 3.351 0.117 0.00 0.00 -0.495 OA ENDBRANCH 12 19 BRANCH 14 20 ATOM 20 O LIG 1 4.065 1.130 -2.725 0.00 0.00 -0.493 OA ATOM 21 C LIG 1 5.000 1.010 -3.796 0.00 0.00 +0.277 C ENDBRANCH 14 20 ENDBRANCH 1 15 BRANCH 9 22 ATOM 22 C LIG 1 0.299 -1.430 1.593 0.00 0.00 +0.265 C ATOM 23 N LIG 1 0.083 -0.167 2.103 0.00 0.00 -0.301 N ATOM 24 H LIG 1 0.739 0.546 1.795 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -0.167 -2.465 2.033 0.00 0.00 -0.268 OA BRANCH 23 26 ATOM 26 C LIG 1 -0.596 0.012 3.379 0.00 0.00 +0.200 C BRANCH 26 27 ATOM 27 C LIG 1 -2.122 0.126 3.265 0.00 0.00 +0.230 C ATOM 28 N LIG 1 -2.601 0.172 1.974 0.00 0.00 -0.311 N ATOM 29 H LIG 1 -1.911 0.259 1.239 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 -2.841 0.215 4.257 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -4.008 0.388 1.659 0.00 0.00 +0.076 C ATOM 32 C LIG 1 -4.374 -0.266 0.301 0.00 0.00 +0.009 C ATOM 33 C LIG 1 -4.147 -1.785 0.362 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -5.834 0.071 -0.103 0.00 0.00 -0.009 C ATOM 35 C LIG 1 -6.203 -0.471 -1.488 0.00 0.00 +0.008 C ATOM 36 C LIG 1 -6.081 1.588 -0.077 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -5.739 2.193 1.277 0.00 0.00 +0.002 C ATOM 38 C LIG 1 -4.299 1.894 1.664 0.00 0.00 +0.022 C ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 9 22 TORSDOF 7