REMARK Name = BDB060155 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.526 0.936 -0.544 0.00 0.00 -0.314 N ATOM 2 C LIG 1 -1.745 0.430 0.509 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -2.197 -0.007 1.748 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -1.268 -0.416 2.706 0.00 0.00 +0.004 A ATOM 5 C LIG 1 0.102 -0.368 2.427 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.568 0.062 1.179 0.00 0.00 +0.057 A ATOM 7 C LIG 1 -0.368 0.468 0.234 0.00 0.00 -0.002 A ATOM 8 C LIG 1 -0.166 1.050 -1.126 0.00 0.00 +0.058 C ATOM 9 C LIG 1 -1.595 1.037 -1.687 0.00 0.00 +0.111 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -3.886 0.395 -0.770 0.00 0.00 +0.192 C BRANCH 10 13 ATOM 11 C LIG 1 -5.580 3.410 -2.410 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -4.893 2.591 -1.512 0.00 0.00 +0.051 A ATOM 13 C LIG 1 -4.631 1.233 -1.810 0.00 0.00 -0.015 A ATOM 14 C LIG 1 -5.070 0.724 -3.041 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -5.763 1.539 -3.937 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -6.019 2.872 -3.619 0.00 0.00 +0.045 A BRANCH 11 18 ATOM 17 C LIG 1 -5.371 5.354 -1.055 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -5.886 4.730 -2.224 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 10 13 BRANCH 10 19 ATOM 19 C LIG 1 -3.883 -1.136 -1.049 0.00 0.00 +0.257 C ATOM 20 N LIG 1 -4.692 -1.908 -0.194 0.00 0.00 -0.180 N ATOM 21 H LIG 1 -5.180 -1.522 0.607 0.00 0.00 +0.176 HD ATOM 22 O LIG 1 -3.225 -1.682 -1.926 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 S LIG 1 -4.919 -3.550 -0.408 0.00 0.00 +0.143 S ATOM 24 O LIG 1 -5.571 -3.711 -1.696 0.00 0.00 -0.147 OA ATOM 25 O LIG 1 -5.645 -3.929 0.798 0.00 0.00 -0.147 OA BRANCH 23 26 ATOM 26 C LIG 1 -3.197 -4.305 -0.386 0.00 0.00 +0.538 C ATOM 27 F LIG 1 -3.223 -5.581 0.101 0.00 0.00 -0.149 F ATOM 28 F LIG 1 -2.357 -3.599 0.425 0.00 0.00 -0.149 F ATOM 29 F LIG 1 -2.624 -4.367 -1.618 0.00 0.00 -0.149 F ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 6 30 ATOM 30 N LIG 1 1.992 0.201 1.037 0.00 0.00 -0.192 N BRANCH 30 31 ATOM 31 S LIG 1 2.739 -0.724 -0.190 0.00 0.00 +0.076 S ATOM 32 O LIG 1 2.064 -2.000 -0.314 0.00 0.00 -0.150 OA ATOM 33 O LIG 1 2.864 0.128 -1.354 0.00 0.00 -0.150 OA BRANCH 31 34 ATOM 34 C LIG 1 4.385 -1.055 0.491 0.00 0.00 +0.115 A ATOM 35 C LIG 1 5.536 -0.395 -0.009 0.00 0.00 -0.023 A ATOM 36 C LIG 1 5.533 0.613 -1.128 0.00 0.00 +0.046 C ATOM 37 C LIG 1 6.791 -0.690 0.562 0.00 0.00 +0.008 A ATOM 38 C LIG 1 6.932 -1.628 1.586 0.00 0.00 -0.050 A ATOM 39 C LIG 1 8.280 -1.900 2.188 0.00 0.00 +0.044 C ATOM 40 C LIG 1 5.794 -2.273 2.067 0.00 0.00 +0.008 A ATOM 41 C LIG 1 4.516 -2.006 1.538 0.00 0.00 -0.023 A ATOM 42 C LIG 1 3.370 -2.796 2.111 0.00 0.00 +0.046 C ENDBRANCH 31 34 ENDBRANCH 30 31 BRANCH 30 43 ATOM 43 C LIG 1 2.509 1.581 1.238 0.00 0.00 +0.251 C BRANCH 43 44 ATOM 44 C LIG 1 3.750 1.635 2.093 0.00 0.00 +0.324 C ATOM 45 O LIG 1 4.705 2.377 1.919 0.00 0.00 -0.249 OA BRANCH 44 46 ATOM 46 O LIG 1 3.725 0.801 3.153 0.00 0.00 -0.479 OA ATOM 47 H LIG 1 4.614 0.893 3.555 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 30 43 ENDBRANCH 6 30 TORSDOF 12