REMARK Name = BDB053558 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.941 0.165 1.483 0.00 0.00 -0.044 A ATOM 2 C LIG 1 3.045 -1.211 1.260 0.00 0.00 +0.007 A ATOM 3 C LIG 1 1.896 -1.983 1.073 0.00 0.00 +0.046 A ATOM 4 C LIG 1 0.628 -1.399 1.101 0.00 0.00 +0.121 A ATOM 5 C LIG 1 0.521 -0.025 1.315 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.670 0.752 1.504 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 4.183 1.010 1.671 0.00 0.00 +0.078 C BRANCH 7 8 ATOM 8 C LIG 1 4.840 1.379 0.332 0.00 0.00 +0.230 C BRANCH 8 9 ATOM 9 C LIG 1 5.715 2.618 0.544 0.00 0.00 +0.334 C ATOM 10 O LIG 1 6.931 2.696 0.465 0.00 0.00 -0.248 OA BRANCH 9 11 ATOM 11 O LIG 1 4.992 3.729 0.810 0.00 0.00 -0.479 OA ATOM 12 H LIG 1 5.674 4.429 0.906 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 8 9 BRANCH 8 13 ATOM 13 O LIG 1 5.590 0.244 -0.119 0.00 0.00 -0.365 OA BRANCH 13 15 ATOM 14 C LIG 1 6.707 -0.933 -1.865 0.00 0.00 +0.034 C ATOM 15 C LIG 1 5.909 0.305 -1.507 0.00 0.00 +0.157 C ENDBRANCH 13 15 ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 16 ATOM 16 O LIG 1 -0.402 -2.274 0.897 0.00 0.00 -0.492 OA BRANCH 16 17 ATOM 17 C LIG 1 -1.742 -1.779 0.926 0.00 0.00 +0.235 C BRANCH 17 18 ATOM 18 C LIG 1 -2.160 -1.262 -0.449 0.00 0.00 +0.100 C BRANCH 18 19 ATOM 19 C LIG 1 -3.493 -0.610 -0.423 0.00 0.00 +0.086 A ATOM 20 C LIG 1 -3.832 0.704 -0.657 0.00 0.00 +0.126 A ATOM 21 C LIG 1 -3.082 1.923 -1.007 0.00 0.00 +0.088 C ATOM 22 O LIG 1 -5.185 0.819 -0.517 0.00 0.00 -0.440 OA ATOM 23 C LIG 1 -5.610 -0.448 -0.201 0.00 0.00 +0.228 A ATOM 24 N LIG 1 -4.629 -1.330 -0.132 0.00 0.00 -0.214 NA BRANCH 23 25 ATOM 25 C LIG 1 -7.110 -0.805 0.056 0.00 0.00 +0.044 A ATOM 26 C LIG 1 -7.525 -2.078 0.374 0.00 0.00 +0.058 A ATOM 27 S LIG 1 -9.221 -2.158 0.597 0.00 0.00 -0.104 S ATOM 28 C LIG 1 -9.400 -0.487 0.267 0.00 0.00 +0.046 A ATOM 29 C LIG 1 -8.193 0.119 -0.009 0.00 0.00 +0.021 A ENDBRANCH 23 25 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 4 16 TORSDOF 11