REMARK Name = BDB054371 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.368 0.470 1.071 0.00 0.00 -0.485 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.657 0.053 0.895 0.00 0.00 +0.122 A ATOM 3 C LIG 1 -2.101 -1.268 0.868 0.00 0.00 +0.052 A ATOM 4 C LIG 1 -3.465 -1.560 0.677 0.00 0.00 -0.005 A ATOM 5 C LIG 1 -3.923 -2.994 0.660 0.00 0.00 +0.047 C ATOM 6 C LIG 1 -4.388 -0.514 0.495 0.00 0.00 +0.125 A ATOM 7 C LIG 1 -3.940 0.804 0.541 0.00 0.00 +0.049 A ATOM 8 C LIG 1 -2.583 1.082 0.731 0.00 0.00 +0.049 A BRANCH 6 9 ATOM 9 O LIG 1 -5.688 -0.898 0.323 0.00 0.00 -0.475 OA BRANCH 9 10 ATOM 10 C LIG 1 -6.620 -0.115 -0.437 0.00 0.00 +0.200 C ATOM 11 C LIG 1 -6.061 0.210 -1.833 0.00 0.00 +0.067 C ATOM 12 C LIG 1 -7.822 -1.063 -0.612 0.00 0.00 +0.067 C BRANCH 10 13 ATOM 13 C LIG 1 -7.168 1.131 0.304 0.00 0.00 +0.348 C ATOM 14 O LIG 1 -6.961 1.389 1.482 0.00 0.00 -0.247 OA BRANCH 13 15 ATOM 15 O LIG 1 -7.952 1.944 -0.448 0.00 0.00 -0.478 OA ATOM 16 H LIG 1 -8.116 1.655 -1.364 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 10 13 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 0.603 -0.534 1.366 0.00 0.00 +0.293 C BRANCH 17 20 ATOM 18 C LIG 1 4.012 0.821 1.361 0.00 0.00 +0.169 A ATOM 19 N LIG 1 2.989 0.027 0.827 0.00 0.00 -0.220 NA ATOM 20 C LIG 1 1.910 0.156 1.573 0.00 0.00 +0.136 A ATOM 21 S LIG 1 2.171 1.209 2.900 0.00 0.00 +0.032 S ATOM 22 N LIG 1 3.752 1.514 2.479 0.00 0.00 -0.189 NA BRANCH 18 28 ATOM 23 C LIG 1 9.200 0.998 -1.233 0.00 0.00 +0.044 C ATOM 24 C LIG 1 7.847 0.935 -0.579 0.00 0.00 -0.047 A ATOM 25 C LIG 1 6.803 0.161 -1.121 0.00 0.00 -0.047 A ATOM 26 C LIG 1 6.993 -0.640 -2.380 0.00 0.00 +0.044 C ATOM 27 C LIG 1 5.555 0.136 -0.472 0.00 0.00 +0.015 A ATOM 28 C LIG 1 5.324 0.866 0.704 0.00 0.00 +0.020 A ATOM 29 C LIG 1 6.372 1.631 1.229 0.00 0.00 +0.012 A ATOM 30 C LIG 1 7.617 1.665 0.596 0.00 0.00 +0.004 A ENDBRANCH 18 28 ENDBRANCH 17 20 ENDBRANCH 1 17 TORSDOF 8