REMARK Name = BDB006551 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.789 1.339 2.759 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.993 0.300 2.048 0.00 0.00 -0.022 A ATOM 3 C LIG 1 1.328 -0.330 0.809 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.305 -1.230 0.500 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.327 -2.001 -0.676 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.415 -1.859 -1.543 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.459 -0.984 -1.248 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -0.626 -1.153 1.522 0.00 0.00 -0.339 N ATOM 9 C LIG 1 2.417 -0.204 -0.082 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -0.213 -0.238 2.473 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.003 0.071 3.700 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 3.591 -0.885 -2.210 0.00 0.00 +0.245 C ATOM 13 N LIG 1 4.816 -0.551 -1.676 0.00 0.00 -0.305 N ATOM 14 H LIG 1 4.933 -0.552 -0.673 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 3.415 -1.126 -3.399 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 6.016 -0.494 -2.493 0.00 0.00 +0.100 C ATOM 17 C LIG 1 6.556 -1.898 -2.786 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 7.035 0.407 -1.817 0.00 0.00 -0.026 A ATOM 19 C LIG 1 7.794 -0.019 -0.714 0.00 0.00 +0.020 A ATOM 20 C LIG 1 8.701 0.849 -0.105 0.00 0.00 +0.018 A ATOM 21 BR LIG 1 9.715 0.253 1.377 0.00 0.00 -0.050 Br ATOM 22 C LIG 1 8.864 2.150 -0.572 0.00 0.00 +0.015 A ATOM 23 C LIG 1 8.108 2.590 -1.657 0.00 0.00 +0.001 A ATOM 24 C LIG 1 7.198 1.727 -2.271 0.00 0.00 +0.005 A ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 25 ATOM 25 C LIG 1 -1.842 -1.966 1.601 0.00 0.00 +0.157 C BRANCH 25 26 ATOM 26 C LIG 1 -3.096 -1.190 1.276 0.00 0.00 -0.028 A ATOM 27 C LIG 1 -3.214 -0.450 0.091 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -4.397 0.231 -0.211 0.00 0.00 +0.009 A ATOM 29 C LIG 1 -5.496 0.179 0.658 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -5.380 -0.565 1.839 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -4.197 -1.247 2.141 0.00 0.00 +0.006 A BRANCH 29 32 ATOM 32 C LIG 1 -6.733 0.906 0.345 0.00 0.00 -0.004 A ATOM 33 C LIG 1 -7.703 0.436 -0.564 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -8.843 1.210 -0.847 0.00 0.00 +0.015 A ATOM 35 C LIG 1 -9.031 2.446 -0.231 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -8.085 2.919 0.672 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -6.949 2.158 0.956 0.00 0.00 +0.009 A BRANCH 33 38 ATOM 38 C LIG 1 -7.571 -0.892 -1.216 0.00 0.00 +0.337 C ATOM 39 O LIG 1 -7.107 -1.911 -0.742 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 -8.043 -0.868 -2.478 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 -7.879 -1.780 -2.799 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 33 38 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 8 25 TORSDOF 8