REMARK Name = BDB058512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.355 0.080 0.527 0.00 0.00 +0.087 A ATOM 2 C LIG 1 0.177 1.457 0.606 0.00 0.00 +0.047 A ATOM 3 S LIG 1 1.691 2.200 0.973 0.00 0.00 -0.062 S ATOM 4 C LIG 1 2.433 0.664 1.021 0.00 0.00 +0.164 A ATOM 5 N LIG 1 1.645 -0.369 0.787 0.00 0.00 -0.234 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -2.712 -2.818 -0.325 0.00 0.00 -0.042 A ATOM 7 C LIG 1 -1.789 -2.998 0.722 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -0.793 -2.053 0.991 0.00 0.00 +0.010 A ATOM 9 C LIG 1 -0.693 -0.889 0.226 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -1.589 -0.703 -0.829 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -2.587 -1.651 -1.096 0.00 0.00 +0.005 A BRANCH 6 13 ATOM 12 C LIG 1 -4.681 -4.040 0.665 0.00 0.00 +0.015 C ATOM 13 C LIG 1 -3.797 -3.877 -0.591 0.00 0.00 -0.013 C ATOM 14 C LIG 1 -4.736 -3.529 -1.768 0.00 0.00 +0.015 C ATOM 15 C LIG 1 -3.131 -5.230 -0.922 0.00 0.00 +0.015 C ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 16 ATOM 16 C LIG 1 -1.017 2.296 0.477 0.00 0.00 -0.009 A ATOM 17 C LIG 1 -1.077 3.334 -0.457 0.00 0.00 +0.009 A ATOM 18 C LIG 1 -2.230 4.120 -0.586 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -3.361 3.894 0.213 0.00 0.00 -0.042 A ATOM 20 C LIG 1 -3.287 2.846 1.150 0.00 0.00 +0.005 A ATOM 21 C LIG 1 -2.135 2.061 1.281 0.00 0.00 +0.009 A BRANCH 19 22 ATOM 22 C LIG 1 -4.645 4.735 0.097 0.00 0.00 -0.013 C ATOM 23 C LIG 1 -4.569 5.846 -0.975 0.00 0.00 +0.015 C ATOM 24 C LIG 1 -4.938 5.424 1.447 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -5.832 3.821 -0.276 0.00 0.00 +0.015 C ENDBRANCH 19 22 ENDBRANCH 2 16 BRANCH 4 26 ATOM 26 C LIG 1 3.858 0.515 1.301 0.00 0.00 +0.269 C ATOM 27 N LIG 1 4.275 -0.805 1.287 0.00 0.00 -0.309 N ATOM 28 H LIG 1 3.562 -1.495 1.063 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 4.636 1.441 1.521 0.00 0.00 -0.268 OA BRANCH 27 30 ATOM 30 C LIG 1 5.645 -1.215 1.492 0.00 0.00 +0.108 C BRANCH 30 31 ATOM 31 C LIG 1 6.362 -1.535 0.173 0.00 0.00 +0.009 C ATOM 32 C LIG 1 6.564 -0.286 -0.699 0.00 0.00 +0.020 C ATOM 33 C LIG 1 7.396 -0.604 -1.941 0.00 0.00 +0.081 C ATOM 34 N LIG 1 8.687 -1.202 -1.596 0.00 0.00 -0.316 NA ATOM 35 H LIG 1 9.217 -0.536 -1.033 0.00 0.00 +0.122 HD ATOM 36 C LIG 1 8.504 -2.435 -0.832 0.00 0.00 +0.081 C ATOM 37 C LIG 1 7.722 -2.192 0.457 0.00 0.00 +0.020 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 4 26 TORSDOF 7