REMARK Name = BDB001277 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.058 0.243 -0.037 0.00 0.00 +0.136 A ATOM 2 C LIG 1 -0.259 -0.401 -0.992 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.407 -1.782 -1.169 0.00 0.00 +0.019 A ATOM 4 C LIG 1 -1.321 -2.506 -0.396 0.00 0.00 +0.008 A ATOM 5 C LIG 1 -2.110 -1.863 0.567 0.00 0.00 -0.007 A ATOM 6 C LIG 1 -1.952 -0.484 0.755 0.00 0.00 +0.053 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -0.925 1.588 0.200 0.00 0.00 -0.478 OA BRANCH 7 8 ATOM 8 C LIG 1 -1.961 2.317 -0.472 0.00 0.00 +0.317 C BRANCH 8 10 ATOM 9 C LIG 1 -1.554 4.931 -0.102 0.00 0.00 -0.099 C ATOM 10 C LIG 1 -1.737 3.755 -0.268 0.00 0.00 -0.061 C BRANCH 9 12 ATOM 11 C LIG 1 -2.483 7.014 0.835 0.00 0.00 +0.017 C ATOM 12 C LIG 1 -1.320 6.366 0.104 0.00 0.00 +0.085 C ENDBRANCH 9 12 ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 13 ATOM 13 S LIG 1 0.918 0.484 -2.007 0.00 0.00 -0.086 S BRANCH 13 14 ATOM 14 C LIG 1 2.437 0.155 -1.106 0.00 0.00 +0.016 A ATOM 15 C LIG 1 3.472 -0.653 -1.625 0.00 0.00 -0.027 A ATOM 16 C LIG 1 3.339 -1.287 -2.996 0.00 0.00 +0.036 C ATOM 17 C LIG 1 4.348 -2.397 -3.276 0.00 0.00 +0.005 C ATOM 18 C LIG 1 5.743 -1.942 -2.892 0.00 0.00 +0.005 C ATOM 19 C LIG 1 5.805 -1.669 -1.394 0.00 0.00 +0.039 C ATOM 20 C LIG 1 4.666 -0.815 -0.873 0.00 0.00 -0.001 A ATOM 21 C LIG 1 4.786 -0.216 0.402 0.00 0.00 +0.125 A ATOM 22 C LIG 1 3.752 0.576 0.896 0.00 0.00 +0.047 A ATOM 23 C LIG 1 2.595 0.767 0.143 0.00 0.00 +0.019 A BRANCH 21 24 ATOM 24 O LIG 1 5.955 -0.471 1.074 0.00 0.00 -0.481 OA BRANCH 24 25 ATOM 25 C LIG 1 6.104 0.105 2.375 0.00 0.00 +0.349 C BRANCH 25 26 ATOM 26 C LIG 1 7.449 -0.322 2.939 0.00 0.00 +0.343 C ATOM 27 O LIG 1 7.868 0.014 4.037 0.00 0.00 -0.247 OA BRANCH 26 28 ATOM 28 O LIG 1 8.153 -1.125 2.103 0.00 0.00 -0.478 OA ATOM 29 H LIG 1 7.635 -1.265 1.279 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 13 14 ENDBRANCH 2 13 BRANCH 5 30 ATOM 30 C LIG 1 -3.069 -2.663 1.420 0.00 0.00 +0.264 C BRANCH 30 31 ATOM 31 O LIG 1 -4.224 -1.918 1.814 0.00 0.00 -0.487 OA BRANCH 31 32 ATOM 32 C LIG 1 -5.280 -1.809 0.949 0.00 0.00 +0.124 A ATOM 33 C LIG 1 -6.417 -1.155 1.464 0.00 0.00 -0.007 A ATOM 34 C LIG 1 -6.431 -0.633 2.875 0.00 0.00 +0.047 C ATOM 35 C LIG 1 -7.549 -0.986 0.651 0.00 0.00 +0.027 A ATOM 36 C LIG 1 -7.548 -1.459 -0.659 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 -8.939 -1.247 -1.648 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 -6.425 -2.099 -1.173 0.00 0.00 +0.023 A ATOM 39 C LIG 1 -5.293 -2.273 -0.371 0.00 0.00 +0.047 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 13