REMARK Name = BDB012008 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.747 1.715 0.880 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -0.473 1.884 0.051 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -0.409 2.773 -0.806 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 0.572 1.001 0.318 0.00 0.00 -0.264 N ATOM 5 C LIG 1 0.494 0.005 1.343 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.626 -0.852 1.484 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -0.646 -1.791 2.530 0.00 0.00 +0.025 A ATOM 8 C LIG 1 0.433 -1.916 3.403 0.00 0.00 +0.002 A ATOM 9 C LIG 1 1.546 -1.100 3.247 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -1.710 -0.816 0.557 0.00 0.00 -0.262 N ATOM 11 C LIG 1 -2.381 -1.965 0.073 0.00 0.00 +0.271 C ATOM 12 O LIG 1 -3.531 -1.875 -0.369 0.00 0.00 -0.268 OA ATOM 13 C LIG 1 1.574 -0.148 2.227 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -2.433 0.445 0.392 0.00 0.00 +0.146 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -1.650 -3.253 0.023 0.00 0.00 +0.148 A ATOM 16 N LIG 1 -2.289 -4.426 0.208 0.00 0.00 -0.167 NA ATOM 17 N LIG 1 -1.334 -5.361 0.082 0.00 0.00 -0.274 N ATOM 18 C LIG 1 -1.684 -6.753 0.232 0.00 0.00 +0.172 C ATOM 19 C LIG 1 -0.101 -4.850 -0.174 0.00 0.00 +0.109 A ATOM 20 C LIG 1 -0.269 -3.488 -0.231 0.00 0.00 +0.054 A ENDBRANCH 11 15 BRANCH 1 22 ATOM 21 C LIG 1 -2.518 3.965 1.532 0.00 0.00 +0.230 C ATOM 22 N LIG 1 -2.594 2.897 0.659 0.00 0.00 -0.301 N ATOM 23 H LIG 1 -2.709 3.137 -0.319 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 -1.979 3.864 2.635 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 -3.248 5.261 1.079 0.00 0.00 +0.137 C ATOM 26 C LIG 1 -3.002 5.638 -0.382 0.00 0.00 +0.034 C BRANCH 25 28 ATOM 27 C LIG 1 -1.599 6.930 1.847 0.00 0.00 +0.101 C ATOM 28 N LIG 1 -2.939 6.374 2.014 0.00 0.00 -0.309 NA ATOM 29 H LIG 1 -2.992 5.979 2.958 0.00 0.00 +0.122 HD ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 1 22 BRANCH 4 30 ATOM 30 C LIG 1 1.809 1.143 -0.466 0.00 0.00 +0.153 C BRANCH 30 31 ATOM 31 C LIG 1 2.201 -0.116 -1.238 0.00 0.00 +0.020 A ATOM 32 C LIG 1 3.423 -0.821 -0.979 0.00 0.00 -0.010 A ATOM 33 C LIG 1 3.703 -1.993 -1.730 0.00 0.00 -0.016 A ATOM 34 C LIG 1 4.876 -2.732 -1.503 0.00 0.00 +0.023 A ATOM 35 C LIG 1 5.797 -2.323 -0.545 0.00 0.00 +0.018 A ATOM 36 C LIG 1 5.565 -1.175 0.195 0.00 0.00 +0.016 A ATOM 37 BR LIG 1 7.371 -3.327 -0.262 0.00 0.00 -0.050 Br ATOM 38 C LIG 1 2.812 -2.425 -2.716 0.00 0.00 +0.012 A ATOM 39 C LIG 1 1.641 -1.721 -2.986 0.00 0.00 +0.046 A ATOM 40 C LIG 1 4.398 -0.436 -0.023 0.00 0.00 +0.010 A ATOM 41 C LIG 1 1.325 -0.578 -2.254 0.00 0.00 +0.125 A BRANCH 41 42 ATOM 42 O LIG 1 0.190 0.163 -2.463 0.00 0.00 -0.495 OA ATOM 43 C LIG 1 -0.801 -0.358 -3.339 0.00 0.00 +0.277 C ENDBRANCH 41 42 ENDBRANCH 30 31 ENDBRANCH 4 30 TORSDOF 7