REMARK Name = BDB058063 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.744 -0.117 -1.086 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.104 1.063 -1.383 0.00 0.00 -0.288 N ATOM 3 C LIG 1 1.263 1.063 -1.891 0.00 0.00 +0.162 C ATOM 4 C LIG 1 1.412 2.432 -2.555 0.00 0.00 +0.033 C ATOM 5 C LIG 1 0.483 3.318 -1.729 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -0.684 2.396 -1.408 0.00 0.00 +0.109 C ATOM 7 O LIG 1 -0.197 -1.212 -1.254 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.275 0.900 -0.734 0.00 0.00 +0.234 C ATOM 9 N LIG 1 3.555 0.586 -1.152 0.00 0.00 -0.302 N ATOM 10 H LIG 1 3.780 0.790 -2.121 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 1.985 1.069 0.449 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 4.687 0.678 -0.226 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 5.376 2.023 -0.522 0.00 0.00 +0.231 C ATOM 14 O LIG 1 5.278 2.601 -1.605 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 6.145 2.547 0.475 0.00 0.00 -0.328 N ATOM 16 H LIG 1 6.406 2.013 1.295 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 6.665 3.391 0.274 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 5.654 -0.494 -0.448 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 6.696 -0.632 0.637 0.00 0.00 -0.045 A ATOM 20 C LIG 1 8.038 -0.316 0.381 0.00 0.00 +0.004 A ATOM 21 C LIG 1 8.992 -0.416 1.393 0.00 0.00 +0.000 A ATOM 22 C LIG 1 8.617 -0.836 2.668 0.00 0.00 +0.000 A ATOM 23 C LIG 1 7.288 -1.159 2.932 0.00 0.00 +0.000 A ATOM 24 C LIG 1 6.331 -1.060 1.921 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 25 ATOM 25 C LIG 1 -2.145 -0.032 -0.450 0.00 0.00 +0.163 C BRANCH 25 27 ATOM 26 C LIG 1 -3.648 -1.280 -1.952 0.00 0.00 +0.230 C ATOM 27 N LIG 1 -2.853 -1.260 -0.823 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -2.343 -2.110 -0.615 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 -3.974 -0.249 -2.544 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 -4.186 -2.678 -2.361 0.00 0.00 +0.137 C ATOM 31 C LIG 1 -3.062 -3.688 -2.571 0.00 0.00 +0.034 C BRANCH 30 33 ATOM 32 C LIG 1 -6.133 -3.374 -3.643 0.00 0.00 +0.101 C ATOM 33 N LIG 1 -4.939 -2.543 -3.629 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 -5.212 -1.558 -3.722 0.00 0.00 +0.122 HD ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 25 27 BRANCH 25 35 ATOM 35 C LIG 1 -1.970 0.088 1.072 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 -3.273 0.339 1.796 0.00 0.00 -0.045 A ATOM 37 C LIG 1 -3.817 1.630 1.850 0.00 0.00 +0.007 A ATOM 38 C LIG 1 -5.029 1.858 2.504 0.00 0.00 +0.049 A ATOM 39 C LIG 1 -5.695 0.801 3.119 0.00 0.00 +0.159 A ATOM 40 C LIG 1 -5.181 -0.492 3.051 0.00 0.00 +0.049 A ATOM 41 C LIG 1 -3.969 -0.720 2.396 0.00 0.00 +0.007 A BRANCH 39 42 ATOM 42 O LIG 1 -6.887 1.076 3.732 0.00 0.00 -0.322 OA BRANCH 42 43 ATOM 43 S LIG 1 -7.053 0.730 5.318 0.00 0.00 +0.292 S ATOM 44 F LIG 1 -5.612 0.911 5.972 0.00 0.00 -0.027 F ATOM 45 O LIG 1 -7.873 1.758 5.928 0.00 0.00 -0.103 OA ATOM 46 O LIG 1 -7.371 -0.677 5.469 0.00 0.00 -0.103 OA ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 1 25 TORSDOF 13