REMARK Name = BDB022535 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.422 0.548 -0.101 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -1.217 -0.615 -0.221 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -2.606 -0.476 -0.307 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -3.195 0.791 -0.268 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -2.416 1.953 -0.148 0.00 0.00 -0.013 A ATOM 6 C LIG 1 -1.019 1.811 -0.067 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.569 -1.876 -0.241 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -0.730 -2.609 -1.524 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -1.571 -3.895 -1.365 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -1.022 -4.846 -0.372 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -2.049 -5.790 0.060 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -0.400 -4.143 0.771 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -0.868 -2.683 0.967 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 -3.047 3.284 -0.101 0.00 0.00 +0.018 A ATOM 15 C LIG 1 -2.659 4.319 -0.967 0.00 0.00 +0.131 A ATOM 16 F LIG 1 -1.707 4.110 -1.889 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -3.251 5.582 -0.917 0.00 0.00 +0.039 A ATOM 18 C LIG 1 -4.258 5.843 0.009 0.00 0.00 +0.014 A ATOM 19 C LIG 1 -4.664 4.829 0.879 0.00 0.00 +0.015 A ATOM 20 C LIG 1 -4.066 3.562 0.828 0.00 0.00 +0.022 A BRANCH 19 21 ATOM 21 C LIG 1 -5.735 5.102 1.859 0.00 0.00 +0.258 C ATOM 22 O LIG 1 -6.156 4.240 2.619 0.00 0.00 -0.296 OA ENDBRANCH 19 21 ENDBRANCH 5 14 BRANCH 1 24 ATOM 23 C LIG 1 1.964 1.247 0.190 0.00 0.00 +0.250 C ATOM 24 N LIG 1 0.971 0.327 -0.035 0.00 0.00 -0.280 N ATOM 25 H LIG 1 1.189 -0.666 -0.122 0.00 0.00 +0.155 HD ATOM 26 O LIG 1 1.843 2.437 0.445 0.00 0.00 -0.270 OA BRANCH 23 30 ATOM 27 C LIG 1 5.880 -0.266 0.432 0.00 0.00 +0.215 A ATOM 28 N LIG 1 5.360 0.416 1.472 0.00 0.00 -0.221 NA ATOM 29 C LIG 1 4.100 0.889 1.322 0.00 0.00 +0.128 A ATOM 30 C LIG 1 3.328 0.688 0.185 0.00 0.00 +0.067 A ATOM 31 C LIG 1 3.892 0.004 -0.898 0.00 0.00 +0.073 A ATOM 32 C LIG 1 5.197 -0.493 -0.753 0.00 0.00 +0.080 A BRANCH 31 33 ATOM 33 C LIG 1 3.151 -0.196 -2.186 0.00 0.00 +0.418 C ATOM 34 F LIG 1 2.201 -1.164 -2.083 0.00 0.00 -0.166 F ATOM 35 F LIG 1 3.961 -0.591 -3.209 0.00 0.00 -0.166 F ATOM 36 F LIG 1 2.521 0.922 -2.631 0.00 0.00 -0.166 F ENDBRANCH 31 33 BRANCH 27 38 ATOM 37 C LIG 1 7.807 -0.483 1.740 0.00 0.00 +0.279 C ATOM 38 O LIG 1 7.156 -0.781 0.508 0.00 0.00 -0.480 OA ENDBRANCH 27 38 ENDBRANCH 23 30 ENDBRANCH 1 24 TORSDOF 7