REMARK Name = BDB054721 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.210 0.238 -0.363 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.246 0.154 -0.773 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -1.954 0.739 -1.815 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -1.448 1.641 -2.885 0.00 0.00 +0.066 C ATOM 5 N LIG 1 -3.308 0.441 -1.833 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 -3.641 -0.363 -0.843 0.00 0.00 +0.109 A ATOM 7 S LIG 1 -2.326 -0.796 0.173 0.00 0.00 -0.071 S BRANCH 6 8 ATOM 8 C LIG 1 -5.017 -0.854 -0.614 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -5.377 -1.697 0.450 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -6.699 -2.129 0.616 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -7.700 -1.736 -0.282 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -7.355 -0.888 -1.340 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -6.032 -0.458 -1.503 0.00 0.00 +0.011 A BRANCH 11 14 ATOM 14 C LIG 1 -9.128 -2.187 -0.089 0.00 0.00 +0.417 C ATOM 15 F LIG 1 -9.829 -2.267 -1.254 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -9.832 -1.343 0.715 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -9.224 -3.419 0.487 0.00 0.00 -0.166 F ENDBRANCH 11 14 ENDBRANCH 6 8 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 S LIG 1 1.265 -0.467 -1.709 0.00 0.00 -0.116 S BRANCH 18 24 ATOM 19 C LIG 1 6.371 0.724 -1.248 0.00 0.00 +0.047 C ATOM 20 C LIG 1 5.189 -0.038 -0.722 0.00 0.00 -0.008 A ATOM 21 C LIG 1 5.310 -0.875 0.394 0.00 0.00 +0.124 A ATOM 22 C LIG 1 4.205 -1.564 0.895 0.00 0.00 +0.047 A ATOM 23 C LIG 1 2.968 -1.452 0.259 0.00 0.00 +0.018 A ATOM 24 C LIG 1 2.828 -0.631 -0.864 0.00 0.00 +0.009 A ATOM 25 C LIG 1 3.941 0.062 -1.356 0.00 0.00 +0.021 A BRANCH 21 26 ATOM 26 O LIG 1 6.521 -0.960 1.030 0.00 0.00 -0.481 OA BRANCH 26 27 ATOM 27 C LIG 1 7.108 -2.248 0.838 0.00 0.00 +0.349 C BRANCH 27 28 ATOM 28 C LIG 1 8.532 -2.254 1.353 0.00 0.00 +0.343 C ATOM 29 O LIG 1 9.502 -2.717 0.773 0.00 0.00 -0.247 OA BRANCH 28 30 ATOM 30 O LIG 1 8.666 -1.737 2.591 0.00 0.00 -0.478 OA ATOM 31 H LIG 1 9.625 -1.799 2.778 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 0.641 1.678 -0.012 0.00 0.00 +0.058 C BRANCH 32 33 ATOM 33 C LIG 1 -0.097 2.250 1.178 0.00 0.00 -0.008 A ATOM 34 C LIG 1 0.148 1.760 2.467 0.00 0.00 +0.127 A ATOM 35 F LIG 1 1.046 0.781 2.644 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -0.527 2.262 3.578 0.00 0.00 +0.041 A ATOM 37 C LIG 1 -1.467 3.276 3.410 0.00 0.00 +0.041 A ATOM 38 C LIG 1 -1.717 3.771 2.134 0.00 0.00 +0.124 A ATOM 39 F LIG 1 -2.619 4.747 1.972 0.00 0.00 -0.205 F ATOM 40 C LIG 1 -1.045 3.269 1.020 0.00 0.00 +0.044 A ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 11