REMARK Name = BDB007900 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.857 1.825 -2.065 0.00 0.00 -0.037 A ATOM 2 C LIG 1 0.083 0.886 -1.624 0.00 0.00 +0.004 A ATOM 3 C LIG 1 1.377 1.284 -1.282 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.758 2.628 -1.373 0.00 0.00 -0.046 A ATOM 5 C LIG 1 0.817 3.567 -1.813 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.479 3.170 -2.153 0.00 0.00 +0.004 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -2.259 1.395 -2.424 0.00 0.00 +0.155 C BRANCH 7 9 ATOM 8 O LIG 1 -2.866 1.319 -0.055 0.00 0.00 -0.250 OA ATOM 9 C LIG 1 -3.167 1.177 -1.232 0.00 0.00 +0.312 C BRANCH 9 10 ATOM 10 O LIG 1 -4.394 0.779 -1.682 0.00 0.00 -0.460 OA BRANCH 10 11 ATOM 11 C LIG 1 -5.357 0.473 -0.667 0.00 0.00 +0.267 C BRANCH 11 12 ATOM 12 C LIG 1 -5.332 -1.007 -0.385 0.00 0.00 -0.010 A ATOM 13 C LIG 1 -5.993 -1.904 -1.234 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -5.948 -3.279 -0.986 0.00 0.00 +0.013 A ATOM 15 C LIG 1 -5.240 -3.783 0.115 0.00 0.00 +0.055 A ATOM 16 C LIG 1 -4.561 -2.884 0.951 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -4.607 -1.510 0.703 0.00 0.00 +0.007 A BRANCH 15 18 ATOM 18 C LIG 1 -5.172 -5.268 0.369 0.00 0.00 +0.417 C ATOM 19 F LIG 1 -5.046 -5.581 1.690 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -6.279 -5.936 -0.065 0.00 0.00 -0.166 F ATOM 21 F LIG 1 -4.114 -5.853 -0.258 0.00 0.00 -0.166 F ENDBRANCH 15 18 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 3.152 3.063 -0.975 0.00 0.00 +0.060 C BRANCH 22 23 ATOM 23 C LIG 1 3.197 3.635 0.453 0.00 0.00 +0.159 C BRANCH 23 24 ATOM 24 C LIG 1 3.324 5.163 0.398 0.00 0.00 +0.318 C ATOM 25 O LIG 1 2.585 5.885 -0.259 0.00 0.00 -0.250 OA BRANCH 24 26 ATOM 26 O LIG 1 4.318 5.688 1.155 0.00 0.00 -0.480 OA ATOM 27 H LIG 1 4.817 4.973 1.607 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 S LIG 1 4.611 2.911 1.426 0.00 0.00 -0.145 S BRANCH 28 29 ATOM 29 C LIG 1 3.952 1.236 1.745 0.00 0.00 +0.074 C BRANCH 29 30 ATOM 30 C LIG 1 4.864 0.173 1.126 0.00 0.00 +0.046 C BRANCH 30 31 ATOM 31 C LIG 1 4.340 -1.223 1.372 0.00 0.00 -0.046 A ATOM 32 C LIG 1 4.464 -1.812 2.640 0.00 0.00 +0.006 A ATOM 33 C LIG 1 3.969 -3.096 2.874 0.00 0.00 +0.038 A ATOM 34 C LIG 1 3.349 -3.790 1.842 0.00 0.00 +0.123 A ATOM 35 F LIG 1 2.872 -5.021 2.067 0.00 0.00 -0.205 F ATOM 36 C LIG 1 3.218 -3.225 0.579 0.00 0.00 +0.038 A ATOM 37 C LIG 1 3.714 -1.942 0.343 0.00 0.00 +0.006 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 14