REMARK Name = BDB054723 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.245 -0.828 -0.835 0.00 0.00 +0.090 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.806 0.250 -0.988 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -1.163 0.949 -2.134 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -0.572 0.802 -3.492 0.00 0.00 +0.066 C ATOM 5 N LIG 1 -2.193 1.860 -1.969 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 -2.630 1.862 -0.726 0.00 0.00 +0.109 A ATOM 7 S LIG 1 -1.776 0.800 0.320 0.00 0.00 -0.071 S BRANCH 6 8 ATOM 8 C LIG 1 -3.732 2.718 -0.243 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -4.416 2.490 0.962 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -5.459 3.333 1.370 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -5.854 4.419 0.577 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -5.178 4.652 -0.627 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -4.137 3.809 -1.030 0.00 0.00 +0.011 A BRANCH 11 14 ATOM 14 C LIG 1 -6.962 5.340 1.027 0.00 0.00 +0.417 C ATOM 15 F LIG 1 -7.896 4.714 1.798 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -6.499 6.382 1.771 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -7.650 5.895 -0.010 0.00 0.00 -0.166 F ENDBRANCH 11 14 ENDBRANCH 6 8 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 S LIG 1 -0.371 -2.471 -1.437 0.00 0.00 -0.117 S BRANCH 18 24 ATOM 19 C LIG 1 -2.951 -3.940 2.929 0.00 0.00 +0.047 C ATOM 20 C LIG 1 -3.016 -3.384 1.533 0.00 0.00 -0.008 A ATOM 21 C LIG 1 -4.248 -3.020 0.962 0.00 0.00 +0.124 A ATOM 22 C LIG 1 -4.280 -2.506 -0.337 0.00 0.00 +0.047 A ATOM 23 C LIG 1 -3.095 -2.349 -1.063 0.00 0.00 +0.018 A ATOM 24 C LIG 1 -1.865 -2.687 -0.495 0.00 0.00 +0.009 A ATOM 25 C LIG 1 -1.833 -3.223 0.793 0.00 0.00 +0.021 A BRANCH 21 26 ATOM 26 O LIG 1 -5.346 -3.194 1.760 0.00 0.00 -0.481 OA BRANCH 26 27 ATOM 27 C LIG 1 -6.624 -3.103 1.146 0.00 0.00 +0.349 C BRANCH 27 28 ATOM 28 C LIG 1 -7.730 -3.466 2.132 0.00 0.00 +0.343 C ATOM 29 O LIG 1 -7.576 -3.740 3.312 0.00 0.00 -0.247 OA BRANCH 28 30 ATOM 30 O LIG 1 -8.964 -3.454 1.561 0.00 0.00 -0.478 OA ATOM 31 H LIG 1 -8.973 -3.232 0.611 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 18 24 ENDBRANCH 1 18 BRANCH 1 32 ATOM 32 C LIG 1 0.911 -0.887 0.557 0.00 0.00 +0.020 C BRANCH 32 33 ATOM 33 C LIG 1 2.181 -1.751 0.641 0.00 0.00 +0.001 C BRANCH 33 34 ATOM 34 C LIG 1 3.492 -0.962 0.523 0.00 0.00 +0.000 C BRANCH 34 35 ATOM 35 C LIG 1 3.688 -0.275 -0.829 0.00 0.00 +0.000 C BRANCH 35 36 ATOM 36 C LIG 1 5.095 0.301 -1.019 0.00 0.00 +0.000 C BRANCH 36 37 ATOM 37 C LIG 1 5.434 1.413 -0.020 0.00 0.00 +0.005 C BRANCH 37 38 ATOM 38 C LIG 1 6.745 2.136 -0.352 0.00 0.00 +0.035 C BRANCH 38 39 ATOM 39 C LIG 1 7.971 1.267 -0.224 0.00 0.00 -0.047 A ATOM 40 C LIG 1 8.448 0.890 1.039 0.00 0.00 +0.003 A ATOM 41 C LIG 1 9.581 0.083 1.156 0.00 0.00 +0.000 A ATOM 42 C LIG 1 10.247 -0.356 0.014 0.00 0.00 +0.000 A ATOM 43 C LIG 1 9.780 0.011 -1.247 0.00 0.00 +0.000 A ATOM 44 C LIG 1 8.649 0.819 -1.366 0.00 0.00 +0.003 A ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 17