REMARK Name = BDB055424 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.316 2.258 -0.357 0.00 0.00 -0.203 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.843 1.362 -1.351 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -1.312 0.057 -1.077 0.00 0.00 -0.020 A ATOM 4 C LIG 1 -1.348 -0.528 0.314 0.00 0.00 +0.046 C ATOM 5 C LIG 1 -1.774 -0.744 -2.158 0.00 0.00 -0.013 A ATOM 6 C LIG 1 -1.759 -0.226 -3.466 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -1.291 1.058 -3.721 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -0.833 1.841 -2.669 0.00 0.00 +0.025 A BRANCH 5 9 ATOM 9 C LIG 1 -2.263 -2.118 -1.965 0.00 0.00 -0.017 A ATOM 10 C LIG 1 -3.632 -2.374 -1.788 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -4.095 -3.679 -1.606 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.191 -4.740 -1.602 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -3.760 -6.347 -1.376 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.829 -4.506 -1.780 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.368 -3.200 -1.963 0.00 0.00 +0.010 A ENDBRANCH 5 9 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 S LIG 1 1.381 2.353 -0.175 0.00 0.00 +0.075 S ATOM 17 O LIG 1 2.008 2.419 -1.479 0.00 0.00 -0.150 OA ATOM 18 O LIG 1 1.665 3.390 0.799 0.00 0.00 -0.150 OA BRANCH 16 19 ATOM 19 C LIG 1 1.827 0.789 0.603 0.00 0.00 +0.112 A ATOM 20 C LIG 1 2.268 -0.352 -0.107 0.00 0.00 -0.017 A ATOM 21 C LIG 1 2.391 -0.363 -1.611 0.00 0.00 +0.046 C ATOM 22 C LIG 1 2.658 -1.505 0.639 0.00 0.00 -0.004 A ATOM 23 C LIG 1 3.168 -2.740 -0.074 0.00 0.00 +0.048 C ATOM 24 C LIG 1 2.558 -1.513 2.051 0.00 0.00 +0.125 A ATOM 25 C LIG 1 2.124 -0.372 2.721 0.00 0.00 +0.048 A ATOM 26 C LIG 1 1.782 0.773 2.005 0.00 0.00 +0.032 A BRANCH 24 27 ATOM 27 O LIG 1 2.904 -2.686 2.671 0.00 0.00 -0.481 OA BRANCH 27 28 ATOM 28 C LIG 1 3.005 -2.718 4.085 0.00 0.00 +0.349 C BRANCH 28 29 ATOM 29 C LIG 1 4.180 -1.959 4.678 0.00 0.00 +0.343 C ATOM 30 O LIG 1 4.130 -1.205 5.638 0.00 0.00 -0.247 OA BRANCH 29 31 ATOM 31 O LIG 1 5.353 -2.210 4.063 0.00 0.00 -0.478 OA ATOM 32 H LIG 1 6.004 -1.646 4.529 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 16 19 ENDBRANCH 1 16 BRANCH 1 33 ATOM 33 C LIG 1 -1.185 2.688 0.760 0.00 0.00 +0.131 C BRANCH 33 34 ATOM 34 C LIG 1 -1.477 4.189 0.694 0.00 0.00 +0.020 C BRANCH 34 36 ATOM 35 C LIG 1 -2.745 6.048 -0.441 0.00 0.00 +0.004 C ATOM 36 C LIG 1 -2.381 4.572 -0.480 0.00 0.00 -0.002 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 11