REMARK Name = BDB026898 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.887 -1.081 -1.643 0.00 0.00 +0.156 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.009 0.418 -1.893 0.00 0.00 -0.023 A ATOM 3 C LIG 1 -1.157 1.343 -0.846 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -1.252 2.711 -1.112 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -1.194 3.174 -2.424 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -1.039 2.272 -3.473 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -0.944 0.905 -3.211 0.00 0.00 +0.005 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 N LIG 1 0.504 -1.603 -1.762 0.00 0.00 -0.303 NA ATOM 9 H LIG 1 0.728 -1.647 -2.755 0.00 0.00 +0.123 HD BRANCH 8 10 ATOM 10 C LIG 1 1.574 -0.829 -1.116 0.00 0.00 +0.086 C BRANCH 10 11 ATOM 11 C LIG 1 1.583 -0.800 0.417 0.00 0.00 +0.050 C BRANCH 11 15 ATOM 12 C LIG 1 5.028 1.325 1.895 0.00 0.00 +0.105 A ATOM 13 C LIG 1 5.024 -0.072 1.898 0.00 0.00 +0.029 A ATOM 14 C LIG 1 3.907 -0.759 1.419 0.00 0.00 +0.005 A ATOM 15 C LIG 1 2.789 -0.055 0.949 0.00 0.00 -0.046 A ATOM 16 C LIG 1 2.804 1.348 0.961 0.00 0.00 +0.005 A ATOM 17 C LIG 1 3.918 2.040 1.438 0.00 0.00 +0.029 A BRANCH 12 18 ATOM 18 S LIG 1 6.429 2.195 2.530 0.00 0.00 +0.056 S ATOM 19 O LIG 1 7.154 1.337 3.438 0.00 0.00 -0.153 OA ATOM 20 O LIG 1 6.039 3.541 2.881 0.00 0.00 -0.153 OA BRANCH 18 21 ATOM 21 N LIG 1 7.396 2.341 1.165 0.00 0.00 -0.204 NA ATOM 22 H LIG 1 7.519 3.327 0.934 0.00 0.00 +0.144 HD ATOM 23 H LIG 1 8.272 1.838 1.308 0.00 0.00 +0.144 HD ENDBRANCH 18 21 ENDBRANCH 12 18 ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 1 24 ATOM 24 C LIG 1 -1.639 -1.612 -0.387 0.00 0.00 +0.186 C ATOM 25 O LIG 1 -1.049 -2.100 0.578 0.00 0.00 -0.290 OA BRANCH 24 26 ATOM 26 C LIG 1 -3.116 -1.536 -0.367 0.00 0.00 +0.044 A ATOM 27 C LIG 1 -3.986 -1.924 0.712 0.00 0.00 +0.012 A ATOM 28 C LIG 1 -5.301 -1.679 0.311 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -6.410 -1.942 1.132 0.00 0.00 +0.083 A ATOM 30 C LIG 1 -6.170 -2.475 2.406 0.00 0.00 +0.061 A ATOM 31 C LIG 1 -4.868 -2.731 2.834 0.00 0.00 +0.022 A ATOM 32 CL LIG 1 -7.458 -2.840 3.501 0.00 0.00 -0.082 Cl ATOM 33 CL LIG 1 -7.995 -1.601 0.537 0.00 0.00 -0.080 Cl ATOM 34 N LIG 1 -5.241 -1.163 -0.963 0.00 0.00 -0.359 N ATOM 35 H LIG 1 -6.054 -0.890 -1.501 0.00 0.00 +0.165 HD ATOM 36 C LIG 1 -3.775 -2.461 2.001 0.00 0.00 +0.012 A ATOM 37 C LIG 1 -3.941 -1.078 -1.381 0.00 0.00 +0.095 A ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 9