REMARK Name = BDB048608 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.455 1.958 -1.336 0.00 0.00 +0.206 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.001 3.285 -1.917 0.00 0.00 -0.007 A ATOM 3 C LIG 1 -0.950 4.429 -1.107 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -0.518 5.650 -1.628 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -0.133 5.742 -2.964 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -0.182 4.615 -3.781 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -0.613 3.393 -3.262 0.00 0.00 +0.007 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 -0.299 0.950 -1.228 0.00 0.00 +0.054 C BRANCH 8 9 ATOM 9 C LIG 1 0.771 1.378 -0.221 0.00 0.00 +0.039 C BRANCH 9 13 ATOM 10 C LIG 1 3.755 -1.715 0.263 0.00 0.00 -0.044 A ATOM 11 C LIG 1 2.682 -1.618 1.159 0.00 0.00 +0.004 A ATOM 12 C LIG 1 1.720 -0.618 1.005 0.00 0.00 +0.004 A ATOM 13 C LIG 1 1.819 0.307 -0.041 0.00 0.00 -0.047 A ATOM 14 C LIG 1 2.889 0.208 -0.938 0.00 0.00 +0.004 A ATOM 15 C LIG 1 3.851 -0.793 -0.785 0.00 0.00 +0.004 A BRANCH 10 16 ATOM 16 C LIG 1 4.810 -2.781 0.448 0.00 0.00 +0.078 C BRANCH 16 17 ATOM 17 C LIG 1 5.937 -2.316 1.376 0.00 0.00 +0.230 C BRANCH 17 18 ATOM 18 C LIG 1 6.734 -3.548 1.804 0.00 0.00 +0.334 C ATOM 19 O LIG 1 6.339 -4.392 2.594 0.00 0.00 -0.248 OA BRANCH 18 20 ATOM 20 O LIG 1 7.941 -3.621 1.186 0.00 0.00 -0.479 OA ATOM 21 H LIG 1 8.029 -2.838 0.595 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 BRANCH 17 22 ATOM 22 O LIG 1 6.833 -1.443 0.651 0.00 0.00 -0.365 OA BRANCH 22 24 ATOM 23 C LIG 1 6.332 0.778 1.519 0.00 0.00 +0.034 C ATOM 24 C LIG 1 7.332 -0.362 1.447 0.00 0.00 +0.157 C ENDBRANCH 22 24 ENDBRANCH 17 22 ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 O LIG 1 -2.458 1.371 -2.199 0.00 0.00 -0.466 OA BRANCH 25 26 ATOM 26 C LIG 1 -3.742 1.563 -1.821 0.00 0.00 +0.229 C ATOM 27 S LIG 1 -4.640 2.760 -2.530 0.00 0.00 +0.006 S BRANCH 26 28 ATOM 28 N LIG 1 -4.265 0.683 -0.922 0.00 0.00 -0.309 N ATOM 29 H LIG 1 -5.252 0.816 -0.732 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.609 -0.516 -0.439 0.00 0.00 +0.108 C BRANCH 30 31 ATOM 31 C LIG 1 -4.538 -1.470 0.326 0.00 0.00 +0.006 C ATOM 32 C LIG 1 -5.057 -0.853 1.639 0.00 0.00 +0.005 C ATOM 33 C LIG 1 -6.358 -1.487 2.140 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -6.492 -2.938 1.704 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -6.496 -3.077 0.180 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -5.694 -1.988 -0.538 0.00 0.00 +0.005 C ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 15