REMARK Name = BDB051974 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.046 0.467 -0.935 0.00 0.00 +0.117 A ATOM 2 S LIG 1 -0.731 1.886 -0.362 0.00 0.00 -0.068 S ATOM 3 C LIG 1 -2.226 1.037 -0.272 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -2.038 -0.264 -0.719 0.00 0.00 +0.086 A ATOM 5 N LIG 1 -0.738 -0.580 -1.089 0.00 0.00 -0.240 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -3.402 1.721 0.271 0.00 0.00 -0.009 A ATOM 7 C LIG 1 -4.024 1.236 1.430 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -5.157 1.872 1.947 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -5.686 3.010 1.319 0.00 0.00 +0.055 A ATOM 10 C LIG 1 -5.064 3.492 0.158 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -3.933 2.854 -0.360 0.00 0.00 +0.009 A BRANCH 9 12 ATOM 12 C LIG 1 -6.919 3.681 1.876 0.00 0.00 +0.417 C ATOM 13 F LIG 1 -8.059 3.005 1.563 0.00 0.00 -0.166 F ATOM 14 F LIG 1 -7.099 4.950 1.414 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -6.902 3.778 3.235 0.00 0.00 -0.166 F ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 16 ATOM 16 C LIG 1 -3.074 -1.290 -0.790 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -2.788 -2.583 -0.334 0.00 0.00 +0.010 A ATOM 18 C LIG 1 -3.756 -3.590 -0.391 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -5.033 -3.322 -0.907 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -5.311 -2.032 -1.382 0.00 0.00 +0.013 A ATOM 21 C LIG 1 -4.340 -1.027 -1.328 0.00 0.00 +0.010 A BRANCH 19 22 ATOM 22 C LIG 1 -6.067 -4.419 -0.982 0.00 0.00 +0.417 C ATOM 23 F LIG 1 -6.099 -5.192 0.140 0.00 0.00 -0.166 F ATOM 24 F LIG 1 -7.337 -3.953 -1.146 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -5.845 -5.271 -2.019 0.00 0.00 -0.166 F ENDBRANCH 19 22 ENDBRANCH 4 16 BRANCH 1 26 ATOM 26 C LIG 1 1.516 0.480 -1.239 0.00 0.00 +0.291 C BRANCH 26 27 ATOM 27 O LIG 1 2.201 0.446 0.013 0.00 0.00 -0.485 OA BRANCH 27 33 ATOM 28 C LIG 1 6.613 0.603 -2.307 0.00 0.00 +0.047 C ATOM 29 C LIG 1 5.767 0.545 -1.068 0.00 0.00 -0.005 A ATOM 30 C LIG 1 6.354 0.495 0.203 0.00 0.00 +0.124 A ATOM 31 C LIG 1 5.566 0.474 1.352 0.00 0.00 +0.049 A ATOM 32 C LIG 1 4.177 0.455 1.236 0.00 0.00 +0.049 A ATOM 33 C LIG 1 3.568 0.471 -0.021 0.00 0.00 +0.122 A ATOM 34 C LIG 1 4.364 0.516 -1.169 0.00 0.00 +0.052 A BRANCH 30 35 ATOM 35 O LIG 1 7.719 0.526 0.310 0.00 0.00 -0.481 OA BRANCH 35 36 ATOM 36 C LIG 1 8.245 -0.753 0.653 0.00 0.00 +0.349 C BRANCH 36 37 ATOM 37 C LIG 1 8.651 -0.901 2.117 0.00 0.00 +0.343 C ATOM 38 O LIG 1 8.523 -0.050 2.984 0.00 0.00 -0.247 OA BRANCH 37 39 ATOM 39 O LIG 1 9.188 -2.119 2.390 0.00 0.00 -0.478 OA ATOM 40 H LIG 1 9.242 -2.721 1.622 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 30 35 ENDBRANCH 27 33 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 11