REMARK Name = BDB046359 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.681 -2.421 0.894 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.928 -2.464 0.201 0.00 0.00 -0.002 A ATOM 3 C LIG 1 -1.741 -1.724 0.379 0.00 0.00 +0.124 A ATOM 4 C LIG 1 -1.712 -0.374 0.014 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -2.849 0.247 -0.512 0.00 0.00 +0.050 A ATOM 6 C LIG 1 -4.029 -0.478 -0.665 0.00 0.00 +0.129 A ATOM 7 C LIG 1 -4.064 -1.829 -0.333 0.00 0.00 +0.053 A BRANCH 2 8 ATOM 8 C LIG 1 -3.015 -3.936 0.546 0.00 0.00 +0.038 C BRANCH 8 10 ATOM 9 C LIG 1 -1.481 -4.860 -1.275 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -2.877 -4.859 -0.669 0.00 0.00 +0.001 C ENDBRANCH 8 10 ENDBRANCH 2 8 BRANCH 6 11 ATOM 11 O LIG 1 -5.170 0.065 -1.210 0.00 0.00 -0.456 OA BRANCH 11 12 ATOM 12 C LIG 1 -5.590 1.278 -0.715 0.00 0.00 +0.129 A ATOM 13 C LIG 1 -6.006 2.231 -1.645 0.00 0.00 +0.050 A ATOM 14 C LIG 1 -6.475 3.476 -1.214 0.00 0.00 +0.049 A ATOM 15 C LIG 1 -6.545 3.764 0.150 0.00 0.00 +0.120 A ATOM 16 C LIG 1 -6.147 2.795 1.077 0.00 0.00 +0.049 A ATOM 17 C LIG 1 -5.678 1.550 0.650 0.00 0.00 +0.050 A BRANCH 15 18 ATOM 18 O LIG 1 -6.982 4.936 0.704 0.00 0.00 -0.495 OA ATOM 19 C LIG 1 -7.418 5.949 -0.194 0.00 0.00 +0.277 C ENDBRANCH 15 18 ENDBRANCH 11 12 ENDBRANCH 6 11 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 C LIG 1 0.558 -1.756 1.127 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 C LIG 1 1.418 -1.762 -0.131 0.00 0.00 +0.082 C BRANCH 21 22 ATOM 22 C LIG 1 2.773 -1.111 0.116 0.00 0.00 +0.232 C BRANCH 22 23 ATOM 23 O LIG 1 3.507 -1.151 -1.108 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 4.790 -0.678 -1.085 0.00 0.00 +0.121 A ATOM 25 C LIG 1 5.412 -0.045 -0.007 0.00 0.00 +0.054 A ATOM 26 C LIG 1 6.741 0.400 -0.112 0.00 0.00 -0.003 A ATOM 27 C LIG 1 7.439 0.199 -1.310 0.00 0.00 +0.009 A ATOM 28 C LIG 1 6.819 -0.429 -2.389 0.00 0.00 +0.004 A ATOM 29 C LIG 1 5.498 -0.860 -2.274 0.00 0.00 +0.045 A BRANCH 26 30 ATOM 30 C LIG 1 7.389 1.082 1.004 0.00 0.00 +0.084 A ATOM 31 C LIG 1 7.889 2.327 1.048 0.00 0.00 +0.208 A ATOM 32 N LIG 1 8.444 2.661 2.242 0.00 0.00 -0.287 N ATOM 33 H LIG 1 8.856 3.564 2.415 0.00 0.00 +0.172 HD ATOM 34 C LIG 1 8.407 1.693 3.214 0.00 0.00 +0.291 A ATOM 35 O LIG 1 8.838 1.773 4.351 0.00 0.00 -0.260 OA ATOM 36 S LIG 1 7.604 0.269 2.532 0.00 0.00 -0.023 S BRANCH 31 37 ATOM 37 O LIG 1 7.900 3.277 0.077 0.00 0.00 -0.493 OA ATOM 38 H LIG 1 7.407 2.930 -0.689 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 13