REMARK Name = BDB052941 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.190 0.001 0.268 0.00 0.00 -0.388 OA ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 1.224 -1.466 -1.410 0.00 0.00 +0.069 C ATOM 3 C LIG 1 1.873 -0.530 -0.409 0.00 0.00 +0.084 C ATOM 4 N LIG 1 1.190 0.208 0.419 0.00 0.00 -0.089 NA BRANCH 3 5 ATOM 5 C LIG 1 3.364 -0.458 -0.366 0.00 0.00 -0.000 A ATOM 6 C LIG 1 4.160 -1.556 -0.708 0.00 0.00 +0.016 A ATOM 7 C LIG 1 5.561 -1.466 -0.653 0.00 0.00 -0.008 A ATOM 8 C LIG 1 6.400 -2.660 -1.024 0.00 0.00 +0.047 C ATOM 9 C LIG 1 6.168 -0.265 -0.242 0.00 0.00 +0.124 A ATOM 10 C LIG 1 5.369 0.826 0.110 0.00 0.00 +0.046 A ATOM 11 C LIG 1 3.975 0.728 0.052 0.00 0.00 +0.013 A BRANCH 9 12 ATOM 12 O LIG 1 7.537 -0.275 -0.220 0.00 0.00 -0.481 OA BRANCH 12 13 ATOM 13 C LIG 1 8.204 0.900 0.214 0.00 0.00 +0.349 C BRANCH 13 14 ATOM 14 C LIG 1 9.717 0.708 0.188 0.00 0.00 +0.343 C ATOM 15 O LIG 1 10.304 -0.306 -0.160 0.00 0.00 -0.247 OA BRANCH 14 16 ATOM 16 O LIG 1 10.392 1.812 0.603 0.00 0.00 -0.478 OA ATOM 17 H LIG 1 9.827 2.565 0.859 0.00 0.00 +0.295 HD ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 5 ENDBRANCH 1 4 BRANCH 1 18 ATOM 18 C LIG 1 -0.886 0.812 1.217 0.00 0.00 +0.307 C BRANCH 18 19 ATOM 19 C LIG 1 -2.330 0.463 1.098 0.00 0.00 +0.052 A ATOM 20 C LIG 1 -2.976 -0.714 1.431 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -2.353 -1.944 1.987 0.00 0.00 +0.066 C ATOM 22 N LIG 1 -4.342 -0.708 1.206 0.00 0.00 -0.244 NA ATOM 23 C LIG 1 -4.737 0.444 0.697 0.00 0.00 +0.109 A ATOM 24 S LIG 1 -3.464 1.587 0.483 0.00 0.00 -0.068 S BRANCH 23 25 ATOM 25 C LIG 1 -6.141 0.748 0.346 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -6.551 1.947 -0.259 0.00 0.00 +0.011 A ATOM 27 C LIG 1 -7.899 2.177 -0.568 0.00 0.00 +0.013 A ATOM 28 C LIG 1 -8.876 1.216 -0.277 0.00 0.00 +0.055 A ATOM 29 C LIG 1 -8.475 0.013 0.316 0.00 0.00 +0.013 A ATOM 30 C LIG 1 -7.129 -0.213 0.624 0.00 0.00 +0.011 A BRANCH 28 31 ATOM 31 C LIG 1 -10.322 1.457 -0.632 0.00 0.00 +0.417 C ATOM 32 F LIG 1 -10.675 2.772 -0.566 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -10.619 1.054 -1.897 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -11.193 0.800 0.185 0.00 0.00 -0.166 F ENDBRANCH 28 31 ENDBRANCH 23 25 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 10