REMARK Name = BDB004449 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -3.363 1.476 -1.126 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -2.149 1.543 -1.174 0.00 0.00 +0.250 C ATOM 3 N LIG 1 -1.223 1.026 -0.274 0.00 0.00 -0.257 N ATOM 4 C LIG 1 0.141 1.493 -0.579 0.00 0.00 +0.192 C ATOM 5 C LIG 1 -0.075 2.292 -1.850 0.00 0.00 +0.019 A ATOM 6 C LIG 1 0.842 2.958 -2.655 0.00 0.00 +0.009 A ATOM 7 C LIG 1 0.372 3.623 -3.793 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -0.996 3.615 -4.119 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -1.913 2.941 -3.311 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -1.419 2.288 -2.196 0.00 0.00 +0.045 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 0.773 2.374 0.509 0.00 0.00 +0.007 A ATOM 12 C LIG 1 2.085 2.148 0.967 0.00 0.00 +0.009 A ATOM 13 C LIG 1 2.656 2.960 1.952 0.00 0.00 +0.016 A ATOM 14 C LIG 1 1.926 4.017 2.487 0.00 0.00 +0.018 A ATOM 15 BR LIG 1 2.699 5.114 3.817 0.00 0.00 -0.050 Br ATOM 16 C LIG 1 0.633 4.275 2.043 0.00 0.00 +0.016 A ATOM 17 C LIG 1 0.063 3.463 1.058 0.00 0.00 +0.009 A ENDBRANCH 4 11 BRANCH 3 18 ATOM 18 C LIG 1 -1.660 0.588 1.048 0.00 0.00 +0.146 C BRANCH 18 19 ATOM 19 C LIG 1 -1.991 -0.888 1.156 0.00 0.00 -0.030 A ATOM 20 C LIG 1 -1.417 -1.657 2.184 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -1.712 -3.017 2.313 0.00 0.00 +0.033 A ATOM 22 C LIG 1 -2.602 -3.618 1.416 0.00 0.00 +0.126 A ATOM 23 C LIG 1 -3.199 -2.866 0.399 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -2.896 -1.507 0.279 0.00 0.00 +0.007 A BRANCH 22 25 ATOM 25 N LIG 1 -2.917 -5.046 1.550 0.00 0.00 +0.056 N ATOM 26 O LIG 1 -3.724 -5.538 0.748 0.00 0.00 -0.126 OA ATOM 27 O LIG 1 -2.357 -5.676 2.458 0.00 0.00 -0.126 OA ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 3 18 BRANCH 4 28 ATOM 28 O LIG 1 1.011 0.443 -1.021 0.00 0.00 -0.348 OA BRANCH 28 29 ATOM 29 C LIG 1 0.908 -0.817 -0.382 0.00 0.00 +0.163 C BRANCH 29 30 ATOM 30 C LIG 1 2.083 -1.677 -0.837 0.00 0.00 +0.030 C BRANCH 30 31 ATOM 31 C LIG 1 2.035 -3.065 -0.209 0.00 0.00 +0.030 C BRANCH 31 32 ATOM 32 C LIG 1 3.196 -3.932 -0.676 0.00 0.00 +0.156 C BRANCH 32 33 ATOM 33 O LIG 1 3.095 -5.223 -0.092 0.00 0.00 -0.395 OA ATOM 34 H LIG 1 3.166 -5.121 0.872 0.00 0.00 +0.209 HD ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 10