REMARK Name = BDB052079 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.647 0.008 0.655 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -1.764 0.601 -0.596 0.00 0.00 +0.047 A ATOM 3 S LIG 1 -0.215 1.167 -1.097 0.00 0.00 -0.068 S ATOM 4 C LIG 1 0.485 0.541 0.340 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.359 -0.029 1.174 0.00 0.00 -0.240 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -4.825 -1.760 2.905 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -3.598 -2.409 2.763 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -2.562 -1.824 2.030 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -2.743 -0.580 1.417 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -3.969 0.078 1.576 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -5.006 -0.511 2.311 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -7.019 -1.822 3.819 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -5.752 -2.443 3.643 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -2.909 0.759 -1.497 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -3.630 -0.365 -1.921 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -4.733 -0.226 -2.769 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -5.141 1.042 -3.206 0.00 0.00 +0.055 A ATOM 18 C LIG 1 -4.413 2.166 -2.789 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -3.311 2.026 -1.940 0.00 0.00 +0.009 A BRANCH 17 20 ATOM 20 C LIG 1 -6.318 1.192 -4.139 0.00 0.00 +0.417 C ATOM 21 F LIG 1 -6.983 2.370 -3.973 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -7.254 0.215 -3.982 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -5.950 1.152 -5.449 0.00 0.00 -0.166 F ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 24 ATOM 24 C LIG 1 1.957 0.690 0.595 0.00 0.00 +0.291 C BRANCH 24 25 ATOM 25 O LIG 1 2.640 -0.133 -0.352 0.00 0.00 -0.485 OA BRANCH 25 26 ATOM 26 C LIG 1 4.006 -0.120 -0.314 0.00 0.00 +0.121 A ATOM 27 C LIG 1 4.623 -0.880 -1.308 0.00 0.00 +0.049 A ATOM 28 C LIG 1 6.016 -0.953 -1.383 0.00 0.00 +0.049 A ATOM 29 C LIG 1 6.812 -0.270 -0.464 0.00 0.00 +0.122 A ATOM 30 C LIG 1 6.199 0.488 0.533 0.00 0.00 +0.049 A ATOM 31 C LIG 1 4.800 0.563 0.609 0.00 0.00 +0.049 A BRANCH 29 32 ATOM 32 O LIG 1 8.157 -0.425 -0.648 0.00 0.00 -0.481 OA BRANCH 32 33 ATOM 33 C LIG 1 9.018 0.235 0.271 0.00 0.00 +0.349 C BRANCH 33 34 ATOM 34 C LIG 1 10.469 -0.047 -0.071 0.00 0.00 +0.343 C ATOM 35 O LIG 1 10.913 -0.726 -0.982 0.00 0.00 -0.247 OA BRANCH 34 36 ATOM 36 O LIG 1 11.318 0.566 0.785 0.00 0.00 -0.478 OA ATOM 37 H LIG 1 12.204 0.303 0.456 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 11