REMARK Name = BDB056446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.709 -0.882 -0.795 0.00 0.00 +0.192 A ATOM 2 N LIG 1 -0.540 -0.737 -0.325 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 -1.573 -0.807 -1.186 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -1.351 -1.050 -2.516 0.00 0.00 +0.084 A ATOM 5 C LIG 1 -0.037 -1.197 -2.888 0.00 0.00 +0.135 A ATOM 6 CL LIG 1 0.377 -1.504 -4.527 0.00 0.00 -0.062 Cl ATOM 7 N LIG 1 1.014 -1.125 -2.067 0.00 0.00 -0.210 NA ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 -2.810 -0.631 -0.582 0.00 0.00 -0.279 N ATOM 9 H LIG 1 -2.678 -0.513 0.418 0.00 0.00 +0.155 HD BRANCH 8 10 ATOM 10 C LIG 1 -4.084 -0.488 -1.001 0.00 0.00 +0.164 A ATOM 11 S LIG 1 -4.644 -0.437 -2.629 0.00 0.00 -0.060 S ATOM 12 C LIG 1 -6.254 -0.228 -2.094 0.00 0.00 +0.076 A ATOM 13 C LIG 1 -6.289 -0.192 -0.717 0.00 0.00 +0.080 A ATOM 14 N LIG 1 -5.049 -0.346 -0.116 0.00 0.00 -0.225 NA BRANCH 13 15 ATOM 15 C LIG 1 -7.497 -0.026 0.089 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -7.461 -0.361 1.454 0.00 0.00 +0.012 A ATOM 17 C LIG 1 -8.592 -0.218 2.265 0.00 0.00 +0.033 A ATOM 18 C LIG 1 -9.778 0.270 1.709 0.00 0.00 +0.126 A ATOM 19 C LIG 1 -9.835 0.616 0.354 0.00 0.00 +0.033 A ATOM 20 C LIG 1 -8.697 0.468 -0.449 0.00 0.00 +0.012 A BRANCH 18 21 ATOM 21 N LIG 1 -10.971 0.424 2.552 0.00 0.00 +0.056 N ATOM 22 O LIG 1 -12.000 0.861 2.018 0.00 0.00 -0.126 OA ATOM 23 O LIG 1 -10.879 0.106 3.746 0.00 0.00 -0.126 OA ENDBRANCH 18 21 ENDBRANCH 13 15 ENDBRANCH 8 10 ENDBRANCH 3 8 BRANCH 1 24 ATOM 24 S LIG 1 2.016 -0.781 0.400 0.00 0.00 -0.071 S BRANCH 24 25 ATOM 25 C LIG 1 3.463 -0.492 -0.702 0.00 0.00 +0.162 C BRANCH 25 26 ATOM 26 C LIG 1 3.254 0.771 -1.524 0.00 0.00 +0.318 C ATOM 27 O LIG 1 2.646 1.782 -1.207 0.00 0.00 -0.250 OA BRANCH 26 28 ATOM 28 O LIG 1 3.867 0.711 -2.727 0.00 0.00 -0.480 OA ATOM 29 H LIG 1 3.640 1.566 -3.150 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 25 26 BRANCH 25 30 ATOM 30 C LIG 1 4.717 -0.369 0.177 0.00 0.00 +0.026 C BRANCH 30 31 ATOM 31 C LIG 1 6.016 -0.387 -0.640 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 7.276 -0.487 0.226 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 7.498 0.734 1.121 0.00 0.00 -0.000 C BRANCH 33 35 ATOM 34 C LIG 1 9.050 1.843 2.769 0.00 0.00 +0.004 C ATOM 35 C LIG 1 8.825 0.634 1.875 0.00 0.00 -0.003 C ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 13