REMARK Name = BDB046356 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.192 -0.087 -0.809 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.431 0.631 -0.939 0.00 0.00 -0.002 A ATOM 3 C LIG 1 1.303 0.352 -0.142 0.00 0.00 +0.124 A ATOM 4 C LIG 1 1.366 0.565 1.240 0.00 0.00 +0.049 A ATOM 5 C LIG 1 2.546 1.016 1.837 0.00 0.00 +0.050 A ATOM 6 C LIG 1 3.674 1.251 1.057 0.00 0.00 +0.129 A ATOM 7 C LIG 1 3.613 1.083 -0.326 0.00 0.00 +0.053 A BRANCH 2 8 ATOM 8 C LIG 1 2.419 0.439 -2.440 0.00 0.00 +0.038 C BRANCH 8 10 ATOM 9 C LIG 1 2.344 -2.112 -2.507 0.00 0.00 +0.004 C ATOM 10 C LIG 1 3.105 -0.853 -2.897 0.00 0.00 +0.001 C ENDBRANCH 8 10 ENDBRANCH 2 8 BRANCH 6 11 ATOM 11 O LIG 1 4.796 1.717 1.701 0.00 0.00 -0.456 OA BRANCH 11 12 ATOM 12 C LIG 1 5.997 1.119 1.388 0.00 0.00 +0.129 A ATOM 13 C LIG 1 7.093 1.967 1.200 0.00 0.00 +0.052 A ATOM 14 C LIG 1 8.354 1.435 0.903 0.00 0.00 -0.012 A ATOM 15 C LIG 1 9.543 2.326 0.718 0.00 0.00 +0.047 C ATOM 16 C LIG 1 8.496 0.046 0.838 0.00 0.00 +0.127 A ATOM 17 F LIG 1 9.697 -0.490 0.578 0.00 0.00 -0.205 F ATOM 18 C LIG 1 7.413 -0.805 1.046 0.00 0.00 +0.042 A ATOM 19 C LIG 1 6.157 -0.268 1.328 0.00 0.00 +0.049 A ENDBRANCH 11 12 ENDBRANCH 6 11 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 C LIG 1 -0.857 -0.717 -0.071 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 C LIG 1 -1.954 0.297 0.242 0.00 0.00 +0.082 C BRANCH 21 22 ATOM 22 C LIG 1 -3.074 -0.304 1.084 0.00 0.00 +0.232 C BRANCH 22 23 ATOM 23 O LIG 1 -3.623 -1.459 0.437 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 -4.771 -1.184 -0.253 0.00 0.00 +0.121 A ATOM 25 C LIG 1 -5.946 -0.810 0.402 0.00 0.00 +0.054 A ATOM 26 C LIG 1 -7.122 -0.565 -0.324 0.00 0.00 -0.003 A ATOM 27 C LIG 1 -7.088 -0.730 -1.719 0.00 0.00 +0.009 A ATOM 28 C LIG 1 -5.917 -1.136 -2.367 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -4.759 -1.372 -1.631 0.00 0.00 +0.045 A BRANCH 26 30 ATOM 30 C LIG 1 -8.349 -0.159 0.371 0.00 0.00 +0.084 A ATOM 31 C LIG 1 -8.496 0.721 1.376 0.00 0.00 +0.208 A ATOM 32 N LIG 1 -9.777 0.873 1.809 0.00 0.00 -0.287 N ATOM 33 H LIG 1 -10.077 1.478 2.556 0.00 0.00 +0.172 HD ATOM 34 C LIG 1 -10.716 0.105 1.164 0.00 0.00 +0.291 A ATOM 35 O LIG 1 -11.913 0.083 1.391 0.00 0.00 -0.260 OA ATOM 36 S LIG 1 -9.893 -0.853 -0.068 0.00 0.00 -0.023 S BRANCH 31 37 ATOM 37 O LIG 1 -7.515 1.451 1.970 0.00 0.00 -0.493 OA ATOM 38 H LIG 1 -7.941 2.065 2.588 0.00 0.00 +0.294 HD ENDBRANCH 31 37 ENDBRANCH 26 30 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 12