REMARK Name = BDB054611 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.381 -0.545 0.304 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -2.117 -0.052 1.391 0.00 0.00 +0.141 A ATOM 3 C LIG 1 -3.513 -0.116 1.393 0.00 0.00 +0.092 A ATOM 4 C LIG 1 -4.200 -0.635 0.293 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -3.475 -1.109 -0.800 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.074 -1.065 -0.795 0.00 0.00 +0.015 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 0.738 0.422 -0.406 0.00 0.00 +0.069 C ATOM 8 C LIG 1 0.086 -0.521 0.290 0.00 0.00 +0.016 C BRANCH 7 11 ATOM 9 N LIG 1 2.967 -0.499 -0.087 0.00 0.00 -0.186 N ATOM 10 H LIG 1 2.561 -1.424 0.004 0.00 0.00 +0.176 HD ATOM 11 C LIG 1 2.204 0.621 -0.408 0.00 0.00 +0.256 C ATOM 12 O LIG 1 2.682 1.699 -0.723 0.00 0.00 -0.269 OA BRANCH 9 13 ATOM 13 S LIG 1 4.593 -0.473 0.235 0.00 0.00 +0.045 S ATOM 14 O LIG 1 4.833 0.497 1.278 0.00 0.00 -0.155 OA ATOM 15 O LIG 1 4.938 -1.869 0.422 0.00 0.00 -0.155 OA BRANCH 13 16 ATOM 16 C LIG 1 5.310 0.076 -1.316 0.00 0.00 +0.189 C BRANCH 16 17 ATOM 17 C LIG 1 6.819 -0.150 -1.386 0.00 0.00 +0.024 C BRANCH 17 18 ATOM 18 C LIG 1 7.614 0.793 -0.480 0.00 0.00 +0.001 C BRANCH 18 20 ATOM 19 C LIG 1 9.711 -0.649 -0.292 0.00 0.00 +0.004 C ATOM 20 C LIG 1 9.127 0.698 -0.693 0.00 0.00 -0.003 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 9 13 ENDBRANCH 7 11 ENDBRANCH 1 8 BRANCH 2 21 ATOM 21 O LIG 1 -1.505 0.433 2.525 0.00 0.00 -0.436 OA BRANCH 21 22 ATOM 22 C LIG 1 -0.930 1.700 2.430 0.00 0.00 +0.239 A ATOM 23 C LIG 1 -0.021 2.071 3.418 0.00 0.00 +0.103 A ATOM 24 CL LIG 1 0.401 1.031 4.724 0.00 0.00 -0.078 Cl ATOM 25 C LIG 1 0.575 3.329 3.330 0.00 0.00 +0.039 A ATOM 26 C LIG 1 0.251 4.178 2.265 0.00 0.00 +0.074 A ATOM 27 C LIG 1 -0.677 3.724 1.337 0.00 0.00 +0.127 A ATOM 28 N LIG 1 -1.275 2.512 1.396 0.00 0.00 -0.219 NA BRANCH 26 29 ATOM 29 C LIG 1 0.849 5.541 2.107 0.00 0.00 +0.419 C ATOM 30 F LIG 1 -0.061 6.528 2.322 0.00 0.00 -0.166 F ATOM 31 F LIG 1 1.873 5.785 2.967 0.00 0.00 -0.166 F ATOM 32 F LIG 1 1.344 5.754 0.859 0.00 0.00 -0.166 F ENDBRANCH 26 29 ENDBRANCH 21 22 ENDBRANCH 2 21 BRANCH 4 33 ATOM 33 O LIG 1 -5.561 -0.631 0.422 0.00 0.00 -0.490 OA BRANCH 33 34 ATOM 34 C LIG 1 -6.355 -1.036 -0.690 0.00 0.00 +0.257 C BRANCH 34 35 ATOM 35 C LIG 1 -6.598 -2.542 -0.680 0.00 0.00 +0.201 C BRANCH 35 36 ATOM 36 O LIG 1 -7.356 -2.931 -1.825 0.00 0.00 -0.373 OA BRANCH 36 37 ATOM 37 C LIG 1 -8.775 -2.981 -1.583 0.00 0.00 +0.119 C ATOM 38 C LIG 1 -9.322 -4.310 -1.145 0.00 0.00 +0.034 C ATOM 39 C LIG 1 -9.548 -3.833 -2.550 0.00 0.00 +0.034 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 15