REMARK Name = BDB012007 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.219 0.649 0.004 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -1.293 0.764 0.138 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -1.837 1.647 -0.550 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -2.061 -0.145 0.878 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -1.619 -1.186 1.823 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.325 -1.770 1.929 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -0.130 -2.910 2.749 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -1.147 -3.450 3.526 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -2.376 -2.832 3.528 0.00 0.00 +0.002 A ATOM 10 N LIG 1 0.860 -1.210 1.367 0.00 0.00 -0.263 N ATOM 11 C LIG 1 1.881 -2.015 0.830 0.00 0.00 +0.251 C ATOM 12 O LIG 1 1.847 -3.235 0.696 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -2.592 -1.721 2.705 0.00 0.00 +0.025 A ATOM 14 C LIG 1 0.876 0.244 1.294 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 3.092 -1.345 0.316 0.00 0.00 +0.037 A ATOM 16 C LIG 1 3.244 -1.175 -1.060 0.00 0.00 +0.015 A ATOM 17 C LIG 1 4.362 -0.495 -1.555 0.00 0.00 +0.024 A ATOM 18 C LIG 1 5.335 0.001 -0.682 0.00 0.00 +0.033 A ATOM 19 C LIG 1 5.189 -0.218 0.697 0.00 0.00 +0.024 A ATOM 20 C LIG 1 4.073 -0.893 1.200 0.00 0.00 +0.015 A BRANCH 18 21 ATOM 21 N LIG 1 6.476 0.714 -1.101 0.00 0.00 -0.286 N ATOM 22 H LIG 1 7.115 0.998 -0.369 0.00 0.00 +0.155 HD ATOM 23 C LIG 1 6.791 1.115 -2.387 0.00 0.00 +0.214 C ATOM 24 O LIG 1 6.113 0.953 -3.396 0.00 0.00 -0.276 OA ATOM 25 C LIG 1 8.104 1.855 -2.452 0.00 0.00 +0.109 C ENDBRANCH 18 21 ENDBRANCH 11 15 BRANCH 1 27 ATOM 26 C LIG 1 0.994 3.017 0.152 0.00 0.00 +0.230 C ATOM 27 N LIG 1 0.775 1.875 -0.594 0.00 0.00 -0.301 N ATOM 28 H LIG 1 0.490 2.039 -1.552 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 0.854 3.044 1.374 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 1.369 4.276 -0.675 0.00 0.00 +0.137 C ATOM 31 C LIG 1 2.524 3.993 -1.633 0.00 0.00 +0.034 C BRANCH 30 33 ATOM 32 C LIG 1 1.371 6.666 -0.221 0.00 0.00 +0.101 C ATOM 33 N LIG 1 1.773 5.352 0.258 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 1.313 5.168 1.158 0.00 0.00 +0.122 HD ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 1 27 BRANCH 4 35 ATOM 35 C LIG 1 -3.534 0.019 0.657 0.00 0.00 +0.153 C BRANCH 35 36 ATOM 36 C LIG 1 -4.310 -1.217 0.177 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -3.906 -1.982 -0.966 0.00 0.00 -0.010 A ATOM 38 C LIG 1 -4.623 -3.165 -1.286 0.00 0.00 -0.016 A ATOM 39 C LIG 1 -4.237 -3.971 -2.370 0.00 0.00 +0.023 A ATOM 40 C LIG 1 -3.160 -3.610 -3.172 0.00 0.00 +0.018 A ATOM 41 C LIG 1 -2.466 -2.439 -2.916 0.00 0.00 +0.016 A ATOM 42 BR LIG 1 -2.661 -4.702 -4.631 0.00 0.00 -0.050 Br ATOM 43 C LIG 1 -5.738 -3.533 -0.529 0.00 0.00 +0.012 A ATOM 44 C LIG 1 -6.184 -2.740 0.523 0.00 0.00 +0.046 A ATOM 45 C LIG 1 -2.843 -1.638 -1.834 0.00 0.00 +0.010 A ATOM 46 C LIG 1 -5.493 -1.580 0.871 0.00 0.00 +0.125 A BRANCH 46 47 ATOM 47 O LIG 1 -5.886 -0.742 1.886 0.00 0.00 -0.495 OA ATOM 48 C LIG 1 -7.139 -0.995 2.511 0.00 0.00 +0.277 C ENDBRANCH 46 47 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 8