REMARK Name = BDB052082 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.781 1.103 1.348 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -0.443 -0.245 1.310 0.00 0.00 +0.047 A ATOM 3 S LIG 1 0.940 -0.503 2.304 0.00 0.00 -0.071 S ATOM 4 C LIG 1 1.000 1.174 2.668 0.00 0.00 +0.090 A ATOM 5 N LIG 1 0.015 1.889 2.172 0.00 0.00 -0.243 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -4.030 2.956 -0.724 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -3.780 3.251 0.615 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -2.711 2.639 1.282 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -1.886 1.718 0.623 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -2.130 1.441 -0.726 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -3.199 2.051 -1.389 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -5.883 4.436 -0.869 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -5.036 3.478 -1.490 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -1.061 -1.393 0.640 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -0.313 -2.218 -0.211 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -0.907 -3.308 -0.854 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -2.264 -3.599 -0.658 0.00 0.00 +0.055 A ATOM 18 C LIG 1 -3.016 -2.768 0.185 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -2.419 -1.680 0.831 0.00 0.00 +0.009 A BRANCH 17 20 ATOM 20 C LIG 1 -2.909 -4.760 -1.372 0.00 0.00 +0.417 C ATOM 21 F LIG 1 -2.067 -5.817 -1.549 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -3.993 -5.260 -0.712 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -3.353 -4.424 -2.614 0.00 0.00 -0.166 F ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 24 ATOM 24 C LIG 1 2.112 1.719 3.511 0.00 0.00 +0.137 C BRANCH 24 25 ATOM 25 S LIG 1 3.307 2.724 2.554 0.00 0.00 -0.117 S BRANCH 25 26 ATOM 26 C LIG 1 3.854 1.510 1.354 0.00 0.00 +0.027 A ATOM 27 C LIG 1 3.454 1.526 0.009 0.00 0.00 +0.055 A ATOM 28 CL LIG 1 2.392 2.731 -0.636 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 3.905 0.538 -0.875 0.00 0.00 +0.025 A ATOM 30 C LIG 1 4.770 -0.476 -0.438 0.00 0.00 -0.035 A ATOM 31 C LIG 1 5.172 -0.487 0.903 0.00 0.00 +0.005 A ATOM 32 C LIG 1 4.725 0.500 1.787 0.00 0.00 +0.016 A BRANCH 30 33 ATOM 33 C LIG 1 5.239 -1.545 -1.395 0.00 0.00 +0.155 C BRANCH 33 34 ATOM 34 C LIG 1 4.239 -2.662 -1.618 0.00 0.00 +0.309 C ATOM 35 O LIG 1 3.138 -2.754 -1.098 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 4.693 -3.595 -2.491 0.00 0.00 -0.480 OA ATOM 37 H LIG 1 5.584 -3.417 -2.848 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 10