REMARK Name = BDB054704 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.258 -3.108 0.670 0.00 0.00 +0.090 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.222 -1.953 0.497 0.00 0.00 +0.026 A ATOM 3 C LIG 1 2.484 -1.962 -0.080 0.00 0.00 +0.050 A ATOM 4 C LIG 1 3.197 -3.134 -0.658 0.00 0.00 +0.066 C ATOM 5 N LIG 1 3.116 -0.731 -0.129 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 2.360 0.214 0.395 0.00 0.00 +0.109 A ATOM 7 S LIG 1 0.864 -0.355 1.021 0.00 0.00 -0.071 S BRANCH 6 8 ATOM 8 C LIG 1 2.753 1.637 0.467 0.00 0.00 +0.007 A ATOM 9 C LIG 1 4.078 1.988 0.156 0.00 0.00 +0.011 A ATOM 10 C LIG 1 4.509 3.319 0.201 0.00 0.00 +0.013 A ATOM 11 C LIG 1 3.623 4.341 0.564 0.00 0.00 +0.055 A ATOM 12 C LIG 1 2.296 4.003 0.862 0.00 0.00 +0.013 A ATOM 13 C LIG 1 1.869 2.670 0.815 0.00 0.00 +0.011 A BRANCH 11 14 ATOM 14 C LIG 1 4.075 5.780 0.593 0.00 0.00 +0.417 C ATOM 15 F LIG 1 5.404 5.921 0.861 0.00 0.00 -0.166 F ATOM 16 F LIG 1 3.426 6.524 1.532 0.00 0.00 -0.166 F ATOM 17 F LIG 1 3.864 6.412 -0.595 0.00 0.00 -0.166 F ENDBRANCH 11 14 ENDBRANCH 6 8 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 S LIG 1 -0.627 -3.492 -0.916 0.00 0.00 -0.117 S BRANCH 18 24 ATOM 19 C LIG 1 -4.518 0.048 -0.459 0.00 0.00 +0.047 C ATOM 20 C LIG 1 -3.197 -0.326 -1.075 0.00 0.00 -0.008 A ATOM 21 C LIG 1 -2.539 0.554 -1.954 0.00 0.00 +0.124 A ATOM 22 C LIG 1 -1.322 0.174 -2.523 0.00 0.00 +0.047 A ATOM 23 C LIG 1 -0.750 -1.063 -2.209 0.00 0.00 +0.018 A ATOM 24 C LIG 1 -1.380 -1.928 -1.312 0.00 0.00 +0.009 A ATOM 25 C LIG 1 -2.613 -1.566 -0.768 0.00 0.00 +0.021 A BRANCH 21 26 ATOM 26 O LIG 1 -3.177 1.744 -2.187 0.00 0.00 -0.481 OA BRANCH 26 27 ATOM 27 C LIG 1 -2.520 2.689 -3.021 0.00 0.00 +0.349 C BRANCH 27 28 ATOM 28 C LIG 1 -3.327 3.967 -3.130 0.00 0.00 +0.343 C ATOM 29 O LIG 1 -3.426 4.664 -4.130 0.00 0.00 -0.247 OA BRANCH 28 30 ATOM 30 O LIG 1 -3.912 4.354 -1.978 0.00 0.00 -0.478 OA ATOM 31 H LIG 1 -4.384 5.180 -2.211 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 -0.678 -2.992 1.892 0.00 0.00 +0.023 C BRANCH 32 33 ATOM 33 C LIG 1 -1.407 -4.271 2.212 0.00 0.00 -0.010 C ATOM 34 C LIG 1 -1.824 -4.562 3.631 0.00 0.00 +0.004 C ATOM 35 C LIG 1 -0.727 -5.367 2.991 0.00 0.00 +0.004 C ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 11