REMARK Name = BDB058064 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.465 -0.358 -1.229 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.043 0.816 -0.719 0.00 0.00 -0.288 N ATOM 3 C LIG 1 1.471 1.103 -0.780 0.00 0.00 +0.162 C ATOM 4 C LIG 1 1.552 2.622 -0.617 0.00 0.00 +0.033 C ATOM 5 C LIG 1 0.346 2.938 0.259 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -0.711 1.964 -0.244 0.00 0.00 +0.109 C ATOM 7 O LIG 1 0.264 -1.211 -1.747 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 2.239 0.388 0.359 0.00 0.00 +0.234 C ATOM 9 N LIG 1 3.612 0.362 0.173 0.00 0.00 -0.302 N ATOM 10 H LIG 1 3.988 1.058 -0.467 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 1.698 -0.076 1.359 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 4.507 -0.007 1.272 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 5.020 1.317 1.868 0.00 0.00 +0.231 C ATOM 14 O LIG 1 5.034 2.373 1.235 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 5.505 1.267 3.140 0.00 0.00 -0.328 N ATOM 16 H LIG 1 5.895 2.115 3.531 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 5.649 0.396 3.643 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 5.671 -0.860 0.748 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 6.494 -1.503 1.843 0.00 0.00 -0.045 A ATOM 20 C LIG 1 5.941 -2.504 2.652 0.00 0.00 +0.004 A ATOM 21 C LIG 1 6.683 -3.058 3.696 0.00 0.00 +0.000 A ATOM 22 C LIG 1 7.988 -2.629 3.930 0.00 0.00 +0.000 A ATOM 23 C LIG 1 8.555 -1.650 3.117 0.00 0.00 +0.000 A ATOM 24 C LIG 1 7.812 -1.087 2.078 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 -1.979 -0.601 -1.051 0.00 0.00 +0.159 C BRANCH 25 27 ATOM 26 C LIG 1 -2.735 -0.935 -3.378 0.00 0.00 +0.230 C ATOM 27 N LIG 1 -2.438 -1.466 -2.135 0.00 0.00 -0.303 N ATOM 28 H LIG 1 -2.084 -2.419 -2.141 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 -2.855 0.272 -3.577 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 -2.910 -2.012 -4.478 0.00 0.00 +0.137 C ATOM 31 C LIG 1 -2.990 -1.350 -5.857 0.00 0.00 +0.034 C BRANCH 30 33 ATOM 32 C LIG 1 -4.212 -4.050 -4.885 0.00 0.00 +0.101 C ATOM 33 N LIG 1 -4.120 -2.796 -4.151 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 -4.949 -2.227 -4.327 0.00 0.00 +0.122 HD ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 25 27 BRANCH 25 35 ATOM 35 C LIG 1 -2.209 -1.273 0.309 0.00 0.00 +0.036 C BRANCH 35 36 ATOM 36 C LIG 1 -3.674 -1.238 0.755 0.00 0.00 +0.037 C BRANCH 36 37 ATOM 37 C LIG 1 -4.107 0.124 1.242 0.00 0.00 -0.047 A ATOM 38 C LIG 1 -3.701 0.575 2.504 0.00 0.00 +0.007 A ATOM 39 C LIG 1 -4.081 1.838 2.958 0.00 0.00 +0.049 A ATOM 40 C LIG 1 -4.879 2.664 2.163 0.00 0.00 +0.159 A ATOM 41 C LIG 1 -5.277 2.228 0.898 0.00 0.00 +0.049 A ATOM 42 C LIG 1 -4.894 0.963 0.442 0.00 0.00 +0.007 A BRANCH 40 43 ATOM 43 O LIG 1 -5.186 3.880 2.714 0.00 0.00 -0.322 OA BRANCH 43 44 ATOM 44 S LIG 1 -6.401 4.809 2.155 0.00 0.00 +0.292 S ATOM 45 F LIG 1 -6.507 6.007 3.200 0.00 0.00 -0.027 F ATOM 46 O LIG 1 -7.655 4.095 2.279 0.00 0.00 -0.103 OA ATOM 47 O LIG 1 -5.996 5.437 0.912 0.00 0.00 -0.103 OA ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 1 25 TORSDOF 14