REMARK Name = BDB046358 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.473 -0.347 1.608 0.00 0.00 -0.002 A ATOM 2 C LIG 1 0.321 0.641 2.225 0.00 0.00 +0.124 A ATOM 3 C LIG 1 -0.298 1.700 2.896 0.00 0.00 +0.049 A ATOM 4 C LIG 1 -1.693 1.785 2.954 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -2.478 0.819 2.333 0.00 0.00 +0.129 A ATOM 6 C LIG 1 -1.874 -0.257 1.681 0.00 0.00 +0.053 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.148 -1.527 0.891 0.00 0.00 +0.038 C BRANCH 7 9 ATOM 8 C LIG 1 1.127 -3.836 1.129 0.00 0.00 +0.004 C ATOM 9 C LIG 1 0.507 -2.655 1.859 0.00 0.00 +0.001 C ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 10 ATOM 10 O LIG 1 1.673 0.462 2.114 0.00 0.00 -0.492 OA BRANCH 10 11 ATOM 11 C LIG 1 2.569 1.433 2.653 0.00 0.00 +0.232 C BRANCH 11 12 ATOM 12 C LIG 1 2.780 2.602 1.691 0.00 0.00 +0.082 C BRANCH 12 13 ATOM 13 C LIG 1 3.342 2.152 0.343 0.00 0.00 +0.232 C BRANCH 13 14 ATOM 14 O LIG 1 4.654 1.628 0.550 0.00 0.00 -0.492 OA BRANCH 14 15 ATOM 15 C LIG 1 5.310 1.137 -0.545 0.00 0.00 +0.121 A ATOM 16 C LIG 1 6.575 0.603 -0.274 0.00 0.00 +0.054 A ATOM 17 C LIG 1 7.374 0.057 -1.292 0.00 0.00 -0.003 A ATOM 18 C LIG 1 6.870 0.061 -2.600 0.00 0.00 +0.009 A ATOM 19 C LIG 1 5.610 0.594 -2.879 0.00 0.00 +0.004 A ATOM 20 C LIG 1 4.831 1.132 -1.854 0.00 0.00 +0.045 A BRANCH 17 21 ATOM 21 C LIG 1 8.701 -0.500 -1.009 0.00 0.00 +0.084 A ATOM 22 C LIG 1 9.254 -1.635 -1.467 0.00 0.00 +0.208 A ATOM 23 N LIG 1 10.516 -1.869 -1.017 0.00 0.00 -0.287 N ATOM 24 H LIG 1 11.089 -2.661 -1.260 0.00 0.00 +0.172 HD ATOM 25 C LIG 1 11.033 -0.912 -0.177 0.00 0.00 +0.291 A ATOM 26 O LIG 1 12.139 -0.919 0.333 0.00 0.00 -0.260 OA ATOM 27 S LIG 1 9.815 0.345 0.042 0.00 0.00 -0.023 S BRANCH 22 28 ATOM 28 O LIG 1 8.680 -2.541 -2.303 0.00 0.00 -0.493 OA ATOM 29 H LIG 1 9.272 -3.307 -2.356 0.00 0.00 +0.294 HD ENDBRANCH 22 28 ENDBRANCH 17 21 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 2 10 BRANCH 5 30 ATOM 30 O LIG 1 -3.842 0.945 2.463 0.00 0.00 -0.456 OA BRANCH 30 31 ATOM 31 C LIG 1 -4.607 0.729 1.340 0.00 0.00 +0.128 A ATOM 32 C LIG 1 -4.333 1.333 0.114 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -5.173 1.098 -0.977 0.00 0.00 +0.007 A ATOM 34 C LIG 1 -6.304 0.269 -0.859 0.00 0.00 -0.044 A ATOM 35 C LIG 1 -6.576 -0.305 0.391 0.00 0.00 +0.007 A ATOM 36 C LIG 1 -5.737 -0.071 1.484 0.00 0.00 +0.046 A BRANCH 34 37 ATOM 37 C LIG 1 -7.178 0.066 -2.086 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -8.100 -1.161 -2.087 0.00 0.00 +0.008 C ATOM 39 C LIG 1 -9.450 -0.692 -1.539 0.00 0.00 +0.001 C ATOM 40 C LIG 1 -9.374 0.828 -1.444 0.00 0.00 +0.001 C ATOM 41 C LIG 1 -8.166 1.222 -2.282 0.00 0.00 +0.008 C ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 13