REMARK Name = BDB036692 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.139 -1.758 -0.868 0.00 0.00 +0.142 A ATOM 2 C LIG 1 3.369 -1.971 0.518 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.306 -2.356 1.359 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.056 -2.504 0.769 0.00 0.00 +0.171 A ATOM 5 C LIG 1 0.794 -2.302 -0.571 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -0.596 -2.567 -0.689 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -1.129 -2.898 0.490 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 -0.091 -2.857 1.404 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.853 -1.924 -1.418 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 4.049 -1.091 -2.984 0.00 0.00 +0.277 C ATOM 11 O LIG 1 4.245 -1.455 -1.625 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 4.630 -1.751 1.137 0.00 0.00 -0.297 N ATOM 13 H LIG 1 4.817 -2.416 1.882 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 5.346 -0.601 1.067 0.00 0.00 +0.119 A ATOM 15 N LIG 1 6.568 -0.496 1.680 0.00 0.00 -0.264 N ATOM 16 H LIG 1 7.064 -1.213 2.193 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 7.147 0.710 1.552 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 6.271 1.392 0.811 0.00 0.00 +0.068 A ATOM 19 C LIG 1 5.133 0.629 0.484 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 6.535 2.866 0.392 0.00 0.00 +0.040 C ATOM 21 C LIG 1 5.394 3.840 0.257 0.00 0.00 +0.010 C ATOM 22 C LIG 1 6.114 3.354 -0.969 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -1.309 -2.474 -1.876 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -0.884 -2.032 -2.684 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -2.982 -2.518 -1.969 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -3.398 -3.823 -1.502 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -3.307 -2.087 -3.317 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.526 -1.235 -0.878 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -4.515 -1.458 0.080 0.00 0.00 +0.152 A ATOM 30 C LIG 1 -4.913 -0.419 0.935 0.00 0.00 +0.071 A ATOM 31 C LIG 1 -4.319 0.846 0.869 0.00 0.00 +0.037 A ATOM 32 C LIG 1 -3.324 1.056 -0.092 0.00 0.00 +0.071 A ATOM 33 C LIG 1 -2.956 0.039 -0.983 0.00 0.00 +0.152 A BRANCH 31 34 ATOM 34 N LIG 1 -4.697 1.873 1.758 0.00 0.00 -0.324 N ATOM 35 C LIG 1 -5.957 2.014 2.434 0.00 0.00 +0.143 C ATOM 36 C LIG 1 -5.553 3.467 2.728 0.00 0.00 +0.200 C ATOM 37 F LIG 1 -6.516 4.407 2.578 0.00 0.00 -0.242 F ATOM 38 C LIG 1 -4.579 3.290 1.551 0.00 0.00 +0.143 C ENDBRANCH 31 34 BRANCH 29 39 ATOM 39 O LIG 1 -5.205 -2.637 0.142 0.00 0.00 -0.493 OA ATOM 40 C LIG 1 -4.843 -3.392 1.300 0.00 0.00 +0.277 C ENDBRANCH 29 39 BRANCH 33 41 ATOM 41 O LIG 1 -1.984 0.301 -1.917 0.00 0.00 -0.493 OA ATOM 42 C LIG 1 -2.476 1.188 -2.927 0.00 0.00 +0.277 C ENDBRANCH 33 41 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10