REMARK Name = BDB057211 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.951 -2.188 1.206 0.00 0.00 +0.124 A ATOM 2 C LIG 1 1.633 -1.694 1.286 0.00 0.00 -0.001 A ATOM 3 C LIG 1 1.314 -0.485 0.642 0.00 0.00 +0.008 A ATOM 4 C LIG 1 2.280 0.218 -0.076 0.00 0.00 +0.013 A ATOM 5 C LIG 1 3.584 -0.277 -0.165 0.00 0.00 +0.042 A ATOM 6 C LIG 1 3.918 -1.476 0.484 0.00 0.00 +0.059 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 4.567 0.505 -0.963 0.00 0.00 +0.263 C ATOM 8 N LIG 1 5.642 -0.223 -1.486 0.00 0.00 -0.181 N ATOM 9 H LIG 1 5.692 -1.234 -1.436 0.00 0.00 +0.177 HD ATOM 10 O LIG 1 4.431 1.708 -1.116 0.00 0.00 -0.269 OA BRANCH 8 11 ATOM 11 S LIG 1 6.846 0.410 -2.442 0.00 0.00 +0.075 S ATOM 12 O LIG 1 6.265 1.163 -3.529 0.00 0.00 -0.150 OA ATOM 13 O LIG 1 7.737 -0.703 -2.704 0.00 0.00 -0.150 OA BRANCH 11 14 ATOM 14 C LIG 1 7.694 1.520 -1.345 0.00 0.00 +0.109 A ATOM 15 C LIG 1 7.342 2.874 -1.323 0.00 0.00 +0.041 A ATOM 16 C LIG 1 8.024 3.765 -0.480 0.00 0.00 +0.057 A ATOM 17 C LIG 1 9.060 3.272 0.330 0.00 0.00 +0.012 A ATOM 18 C LIG 1 9.422 1.923 0.288 0.00 0.00 +0.002 A ATOM 19 C LIG 1 8.743 1.044 -0.554 0.00 0.00 +0.029 A BRANCH 16 20 ATOM 20 C LIG 1 7.622 5.220 -0.421 0.00 0.00 +0.417 C ATOM 21 F LIG 1 6.572 5.433 0.418 0.00 0.00 -0.166 F ATOM 22 F LIG 1 8.623 6.032 0.023 0.00 0.00 -0.166 F ATOM 23 F LIG 1 7.249 5.721 -1.631 0.00 0.00 -0.166 F ENDBRANCH 16 20 ENDBRANCH 11 14 ENDBRANCH 8 11 ENDBRANCH 5 7 BRANCH 1 25 ATOM 24 C LIG 1 4.495 -3.925 1.790 0.00 0.00 +0.277 C ATOM 25 O LIG 1 3.193 -3.360 1.874 0.00 0.00 -0.495 OA ENDBRANCH 1 25 BRANCH 2 26 ATOM 26 C LIG 1 0.551 -2.431 2.051 0.00 0.00 +0.076 C BRANCH 26 27 ATOM 27 C LIG 1 -0.288 -3.133 1.029 0.00 0.00 -0.018 A ATOM 28 C LIG 1 -1.602 -2.762 0.587 0.00 0.00 +0.005 A ATOM 29 C LIG 1 -2.008 -3.699 -0.366 0.00 0.00 +0.049 A ATOM 30 C LIG 1 -3.252 -3.615 -1.006 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -4.105 -2.558 -0.665 0.00 0.00 +0.025 A ATOM 32 C LIG 1 -3.741 -1.611 0.289 0.00 0.00 +0.035 A ATOM 33 N LIG 1 -0.986 -4.614 -0.491 0.00 0.00 -0.349 N ATOM 34 C LIG 1 -1.001 -5.756 -1.377 0.00 0.00 +0.149 C ATOM 35 C LIG 1 -2.486 -1.708 0.913 0.00 0.00 +0.033 A ATOM 36 C LIG 1 0.043 -4.292 0.349 0.00 0.00 +0.090 A BRANCH 32 37 ATOM 37 N LIG 1 -4.558 -0.525 0.664 0.00 0.00 -0.269 N ATOM 38 H LIG 1 -4.203 0.074 1.393 0.00 0.00 +0.156 HD ATOM 39 C LIG 1 -5.871 -0.296 0.311 0.00 0.00 +0.304 C ATOM 40 N LIG 1 -6.290 0.930 0.800 0.00 0.00 -0.296 N ATOM 41 H LIG 1 -5.565 1.629 0.860 0.00 0.00 +0.151 HD ATOM 42 O LIG 1 -6.604 -1.040 -0.324 0.00 0.00 -0.253 OA BRANCH 40 43 ATOM 43 C LIG 1 -7.633 1.428 0.511 0.00 0.00 +0.074 C ATOM 44 C LIG 1 -8.031 2.501 1.538 0.00 0.00 +0.022 C ATOM 45 C LIG 1 -7.681 3.904 1.058 0.00 0.00 +0.002 C ATOM 46 C LIG 1 -8.407 4.259 -0.241 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -8.746 3.043 -1.104 0.00 0.00 +0.002 C ATOM 48 C LIG 1 -7.717 1.932 -0.943 0.00 0.00 +0.022 C ENDBRANCH 40 43 ENDBRANCH 32 37 ENDBRANCH 26 27 ENDBRANCH 2 26 TORSDOF 9