REMARK Name = BDB056448 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.413 0.499 2.846 0.00 0.00 +0.192 A ATOM 2 N LIG 1 -0.225 0.122 2.343 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 0.588 1.069 1.833 0.00 0.00 +0.130 A ATOM 4 C LIG 1 0.210 2.388 1.839 0.00 0.00 +0.084 A ATOM 5 C LIG 1 -1.026 2.658 2.374 0.00 0.00 +0.135 A ATOM 6 CL LIG 1 -1.615 4.270 2.433 0.00 0.00 -0.062 Cl ATOM 7 N LIG 1 -1.863 1.749 2.879 0.00 0.00 -0.210 NA ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 1.787 0.569 1.343 0.00 0.00 -0.279 N ATOM 9 H LIG 1 1.849 -0.424 1.541 0.00 0.00 +0.155 HD BRANCH 8 10 ATOM 10 C LIG 1 2.802 1.052 0.598 0.00 0.00 +0.164 A ATOM 11 S LIG 1 2.923 2.619 -0.106 0.00 0.00 -0.060 S ATOM 12 C LIG 1 4.438 2.219 -0.791 0.00 0.00 +0.076 A ATOM 13 C LIG 1 4.766 0.919 -0.475 0.00 0.00 +0.080 A ATOM 14 N LIG 1 3.826 0.274 0.315 0.00 0.00 -0.225 NA BRANCH 13 15 ATOM 15 C LIG 1 5.988 0.234 -0.891 0.00 0.00 +0.004 A ATOM 16 C LIG 1 6.377 -0.936 -0.221 0.00 0.00 +0.051 A ATOM 17 C LIG 1 7.535 -1.612 -0.599 0.00 0.00 +0.159 A ATOM 18 F LIG 1 7.889 -2.726 0.056 0.00 0.00 -0.202 F ATOM 19 C LIG 1 8.316 -1.138 -1.644 0.00 0.00 +0.158 A ATOM 20 F LIG 1 9.429 -1.790 -2.007 0.00 0.00 -0.202 F ATOM 21 C LIG 1 7.948 0.015 -2.325 0.00 0.00 +0.042 A ATOM 22 C LIG 1 6.786 0.700 -1.952 0.00 0.00 +0.013 A ENDBRANCH 13 15 ENDBRANCH 8 10 ENDBRANCH 3 8 BRANCH 1 23 ATOM 23 S LIG 1 -2.473 -0.755 3.503 0.00 0.00 -0.071 S BRANCH 23 24 ATOM 24 C LIG 1 -2.343 -1.999 2.162 0.00 0.00 +0.162 C BRANCH 24 25 ATOM 25 C LIG 1 -3.058 -3.286 2.571 0.00 0.00 +0.318 C ATOM 26 O LIG 1 -4.041 -3.365 3.293 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 O LIG 1 -2.518 -4.396 2.003 0.00 0.00 -0.480 OA ATOM 28 H LIG 1 -1.736 -4.238 1.440 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 BRANCH 24 29 ATOM 29 C LIG 1 -2.858 -1.525 0.790 0.00 0.00 +0.026 C BRANCH 29 30 ATOM 30 C LIG 1 -4.300 -1.000 0.773 0.00 0.00 +0.002 C BRANCH 30 31 ATOM 31 C LIG 1 -4.803 -0.660 -0.636 0.00 0.00 +0.000 C BRANCH 31 32 ATOM 32 C LIG 1 -4.094 0.548 -1.255 0.00 0.00 -0.000 C BRANCH 32 34 ATOM 33 C LIG 1 -6.043 1.407 -2.664 0.00 0.00 +0.004 C ATOM 34 C LIG 1 -4.609 0.900 -2.653 0.00 0.00 -0.003 C ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 24 29 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 12