REMARK Name = BDB048407 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.173 -0.489 -2.156 0.00 0.00 -0.020 A ATOM 2 C LIG 1 0.096 0.232 -1.631 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -0.825 -0.404 -0.796 0.00 0.00 +0.163 A ATOM 4 C LIG 1 -0.717 -1.772 -0.536 0.00 0.00 +0.162 A ATOM 5 C LIG 1 0.364 -2.489 -1.044 0.00 0.00 +0.050 A ATOM 6 C LIG 1 1.305 -1.851 -1.856 0.00 0.00 +0.012 A ENDROOT BRANCH 1 12 ATOM 7 N LIG 1 4.389 2.511 -1.349 0.00 0.00 -0.255 N ATOM 8 C LIG 1 4.997 2.704 -2.571 0.00 0.00 +0.121 C ATOM 9 S LIG 1 6.320 3.659 -2.927 0.00 0.00 -0.027 S ATOM 10 S LIG 1 4.176 1.752 -3.800 0.00 0.00 -0.061 S ATOM 11 C LIG 1 3.069 1.061 -2.669 0.00 0.00 +0.077 C ATOM 12 C LIG 1 2.151 0.155 -3.036 0.00 0.00 +0.028 C ATOM 13 C LIG 1 3.339 1.605 -1.306 0.00 0.00 +0.258 C ATOM 14 O LIG 1 2.735 1.284 -0.293 0.00 0.00 -0.269 OA BRANCH 7 15 ATOM 15 C LIG 1 4.817 3.140 -0.096 0.00 0.00 +0.126 C BRANCH 15 16 ATOM 16 C LIG 1 5.815 2.269 0.660 0.00 0.00 +0.140 C BRANCH 16 18 ATOM 17 O LIG 1 5.883 4.029 2.343 0.00 0.00 -0.251 OA ATOM 18 C LIG 1 6.218 2.927 1.946 0.00 0.00 +0.306 C BRANCH 18 19 ATOM 19 O LIG 1 7.046 2.151 2.669 0.00 0.00 -0.481 OA ATOM 20 H LIG 1 7.239 2.668 3.480 0.00 0.00 +0.295 HD ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 7 15 ENDBRANCH 1 12 BRANCH 3 21 ATOM 21 O LIG 1 -1.840 0.358 -0.282 0.00 0.00 -0.484 OA BRANCH 21 22 ATOM 22 C LIG 1 -1.584 0.652 1.099 0.00 0.00 +0.264 C BRANCH 22 23 ATOM 23 C LIG 1 -2.370 1.888 1.462 0.00 0.00 -0.010 A ATOM 24 C LIG 1 -1.717 3.109 1.678 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -2.447 4.256 1.992 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.835 4.195 2.093 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -4.497 2.987 1.878 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -3.768 1.839 1.560 0.00 0.00 +0.007 A ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 4 29 ATOM 29 O LIG 1 -1.603 -2.463 0.246 0.00 0.00 -0.484 OA BRANCH 29 30 ATOM 30 C LIG 1 -2.932 -2.446 -0.289 0.00 0.00 +0.264 C BRANCH 30 31 ATOM 31 C LIG 1 -3.412 -3.872 -0.422 0.00 0.00 -0.010 A ATOM 32 C LIG 1 -3.397 -4.508 -1.671 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -3.836 -5.823 -1.802 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -4.288 -6.520 -0.684 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.293 -5.905 0.567 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.856 -4.586 0.699 0.00 0.00 +0.007 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 11