REMARK Name = BDB007923 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.564 0.258 -2.521 0.00 0.00 -0.037 A ATOM 2 C LIG 1 1.360 -1.119 -2.373 0.00 0.00 +0.004 A ATOM 3 C LIG 1 0.067 -1.646 -2.336 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -1.045 -0.802 -2.440 0.00 0.00 -0.045 A ATOM 5 C LIG 1 -0.842 0.577 -2.585 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.450 1.102 -2.627 0.00 0.00 +0.004 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 2.960 0.834 -2.524 0.00 0.00 +0.155 C BRANCH 7 9 ATOM 8 O LIG 1 2.802 1.246 -0.118 0.00 0.00 -0.250 OA ATOM 9 C LIG 1 3.421 1.334 -1.170 0.00 0.00 +0.312 C BRANCH 9 10 ATOM 10 O LIG 1 4.653 1.905 -1.304 0.00 0.00 -0.460 OA BRANCH 10 11 ATOM 11 C LIG 1 5.241 2.405 -0.098 0.00 0.00 +0.267 C BRANCH 11 12 ATOM 12 C LIG 1 6.219 1.392 0.440 0.00 0.00 -0.010 A ATOM 13 C LIG 1 7.538 1.354 -0.032 0.00 0.00 +0.007 A ATOM 14 C LIG 1 8.440 0.406 0.458 0.00 0.00 +0.013 A ATOM 15 C LIG 1 8.039 -0.524 1.427 0.00 0.00 +0.055 A ATOM 16 C LIG 1 6.711 -0.500 1.881 0.00 0.00 +0.013 A ATOM 17 C LIG 1 5.811 0.449 1.391 0.00 0.00 +0.007 A BRANCH 15 18 ATOM 18 C LIG 1 9.003 -1.562 1.946 0.00 0.00 +0.417 C ATOM 19 F LIG 1 10.309 -1.185 1.835 0.00 0.00 -0.166 F ATOM 20 F LIG 1 8.814 -1.855 3.263 0.00 0.00 -0.166 F ATOM 21 F LIG 1 8.899 -2.746 1.281 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 -2.448 -1.351 -2.333 0.00 0.00 +0.072 C BRANCH 22 23 ATOM 23 C LIG 1 -2.851 -1.546 -0.871 0.00 0.00 +0.242 C BRANCH 23 24 ATOM 24 S LIG 1 -4.549 -1.130 -0.598 0.00 0.00 -0.017 S ATOM 25 O LIG 1 -5.334 -2.138 -1.296 0.00 0.00 -0.174 OA ATOM 26 O LIG 1 -4.709 0.272 -0.924 0.00 0.00 -0.174 OA BRANCH 24 27 ATOM 27 C LIG 1 -4.777 -1.349 1.167 0.00 0.00 +0.171 C BRANCH 27 28 ATOM 28 C LIG 1 -6.206 -1.055 1.607 0.00 0.00 +0.058 C BRANCH 28 29 ATOM 29 C LIG 1 -6.468 0.409 1.860 0.00 0.00 -0.046 A ATOM 30 C LIG 1 -7.176 1.180 0.926 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -7.405 2.537 1.158 0.00 0.00 +0.038 A ATOM 32 C LIG 1 -6.931 3.123 2.324 0.00 0.00 +0.123 A ATOM 33 F LIG 1 -7.149 4.426 2.545 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -6.230 2.378 3.264 0.00 0.00 +0.038 A ATOM 35 C LIG 1 -5.998 1.021 3.033 0.00 0.00 +0.006 A ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 BRANCH 23 36 ATOM 36 C LIG 1 -2.620 -2.965 -0.440 0.00 0.00 +0.329 C ATOM 37 O LIG 1 -1.735 -3.275 0.347 0.00 0.00 -0.249 OA BRANCH 36 38 ATOM 38 O LIG 1 -3.433 -3.904 -0.974 0.00 0.00 -0.479 OA ATOM 39 H LIG 1 -4.196 -3.576 -1.512 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 23 36 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 14