REMARK Name = BDB050952 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.096 2.063 -0.726 0.00 0.00 +0.023 A ATOM 2 C LIG 1 2.258 3.174 -0.570 0.00 0.00 +0.029 A ATOM 3 C LIG 1 0.958 2.968 -0.135 0.00 0.00 +0.041 A ATOM 4 S LIG 1 -0.292 4.191 0.136 0.00 0.00 -0.027 S ATOM 5 C LIG 1 -1.471 2.952 0.590 0.00 0.00 +0.292 A ATOM 6 N LIG 1 -0.871 1.699 0.565 0.00 0.00 -0.299 N ATOM 7 O LIG 1 -2.636 3.200 0.860 0.00 0.00 -0.259 OA ATOM 8 C LIG 1 0.471 1.688 0.137 0.00 0.00 +0.059 A ATOM 9 C LIG 1 1.286 0.577 -0.035 0.00 0.00 +0.028 A ATOM 10 C LIG 1 2.604 0.768 -0.471 0.00 0.00 +0.014 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 4.484 2.303 -1.204 0.00 0.00 +0.186 C ATOM 12 O LIG 1 4.723 3.270 -1.918 0.00 0.00 -0.287 OA BRANCH 11 14 ATOM 13 C LIG 1 6.774 1.448 -1.302 0.00 0.00 +0.012 C ATOM 14 C LIG 1 5.549 1.363 -0.760 0.00 0.00 +0.052 C BRANCH 13 19 ATOM 15 C LIG 1 8.845 -1.560 -0.265 0.00 0.00 +0.124 A ATOM 16 C LIG 1 10.124 -0.999 -0.246 0.00 0.00 +0.091 A ATOM 17 C LIG 1 10.301 0.348 -0.573 0.00 0.00 +0.124 A ATOM 18 C LIG 1 9.192 1.130 -0.910 0.00 0.00 +0.053 A ATOM 19 C LIG 1 7.902 0.590 -0.916 0.00 0.00 -0.018 A ATOM 20 C LIG 1 7.744 -0.765 -0.605 0.00 0.00 +0.053 A BRANCH 17 21 ATOM 21 O LIG 1 11.495 1.019 -0.600 0.00 0.00 -0.495 OA ATOM 22 C LIG 1 12.664 0.279 -0.276 0.00 0.00 +0.277 C ENDBRANCH 17 21 BRANCH 15 24 ATOM 23 C LIG 1 9.610 -3.729 0.352 0.00 0.00 +0.277 C ATOM 24 O LIG 1 8.532 -2.861 0.022 0.00 0.00 -0.495 OA ENDBRANCH 15 24 ENDBRANCH 13 19 ENDBRANCH 11 14 ENDBRANCH 1 11 BRANCH 6 25 ATOM 25 C LIG 1 -1.640 0.506 0.855 0.00 0.00 +0.167 C BRANCH 25 26 ATOM 26 C LIG 1 -2.403 -0.007 -0.369 0.00 0.00 +0.250 C BRANCH 26 27 ATOM 27 O LIG 1 -3.090 -1.223 -0.072 0.00 0.00 -0.490 OA BRANCH 27 28 ATOM 28 C LIG 1 -4.337 -1.149 0.483 0.00 0.00 +0.121 A ATOM 29 C LIG 1 -4.936 -2.389 0.721 0.00 0.00 +0.046 A ATOM 30 C LIG 1 -6.209 -2.473 1.289 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -6.905 -1.310 1.632 0.00 0.00 -0.044 A ATOM 32 C LIG 1 -6.305 -0.068 1.391 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -5.029 0.013 0.821 0.00 0.00 +0.046 A BRANCH 31 34 ATOM 34 C LIG 1 -8.297 -1.391 2.221 0.00 0.00 +0.078 C BRANCH 34 35 ATOM 35 C LIG 1 -9.381 -1.295 1.136 0.00 0.00 +0.231 C BRANCH 35 36 ATOM 36 C LIG 1 -10.724 -1.757 1.708 0.00 0.00 +0.334 C ATOM 37 O LIG 1 -10.911 -2.410 2.722 0.00 0.00 -0.248 OA BRANCH 36 38 ATOM 38 O LIG 1 -11.774 -1.416 0.928 0.00 0.00 -0.479 OA ATOM 39 H LIG 1 -12.555 -1.745 1.422 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 BRANCH 35 40 ATOM 40 O LIG 1 -9.456 0.069 0.699 0.00 0.00 -0.356 OA BRANCH 40 41 ATOM 41 C LIG 1 -9.572 0.189 -0.728 0.00 0.00 +0.274 C BRANCH 41 42 ATOM 42 C LIG 1 -9.701 1.643 -1.173 0.00 0.00 +0.413 C ATOM 43 F LIG 1 -9.792 1.712 -2.523 0.00 0.00 -0.168 F ATOM 44 F LIG 1 -8.629 2.377 -0.804 0.00 0.00 -0.168 F ATOM 45 F LIG 1 -10.807 2.228 -0.665 0.00 0.00 -0.168 F ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 35 40 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 6 25 TORSDOF 16