REMARK Name = BDB054367 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.096 3.003 1.741 0.00 0.00 +0.118 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.906 2.201 0.782 0.00 0.00 +0.020 A ATOM 3 S LIG 1 -0.608 2.245 -0.897 0.00 0.00 +0.008 S ATOM 4 N LIG 1 -1.806 1.191 -1.318 0.00 0.00 -0.210 NA ATOM 5 C LIG 1 -2.456 0.771 -0.226 0.00 0.00 +0.080 A ATOM 6 C LIG 1 -1.971 1.347 1.004 0.00 0.00 +0.042 A BRANCH 5 7 ATOM 7 C LIG 1 -3.564 -0.189 -0.355 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -4.265 -0.307 -1.565 0.00 0.00 +0.010 A ATOM 9 C LIG 1 -5.323 -1.213 -1.699 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -5.699 -2.032 -0.626 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -5.003 -1.915 0.585 0.00 0.00 +0.013 A ATOM 12 C LIG 1 -3.945 -1.008 0.718 0.00 0.00 +0.010 A BRANCH 10 13 ATOM 13 C LIG 1 -6.853 -2.995 -0.760 0.00 0.00 +0.417 C ATOM 14 F LIG 1 -7.034 -3.444 -2.034 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -8.038 -2.435 -0.389 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -6.710 -4.109 0.010 0.00 0.00 -0.166 F ENDBRANCH 10 13 ENDBRANCH 5 7 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 S LIG 1 0.938 1.945 2.813 0.00 0.00 -0.120 S BRANCH 17 23 ATOM 18 C LIG 1 4.997 2.543 -0.515 0.00 0.00 +0.047 C ATOM 19 C LIG 1 3.951 1.637 0.075 0.00 0.00 -0.008 A ATOM 20 C LIG 1 3.842 0.298 -0.337 0.00 0.00 +0.124 A ATOM 21 C LIG 1 2.882 -0.532 0.248 0.00 0.00 +0.047 A ATOM 22 C LIG 1 2.007 -0.024 1.212 0.00 0.00 +0.018 A ATOM 23 C LIG 1 2.083 1.313 1.602 0.00 0.00 +0.009 A ATOM 24 C LIG 1 3.065 2.135 1.043 0.00 0.00 +0.021 A BRANCH 20 25 ATOM 25 O LIG 1 4.755 -0.120 -1.271 0.00 0.00 -0.481 OA BRANCH 25 26 ATOM 26 C LIG 1 4.386 -1.225 -2.099 0.00 0.00 +0.349 C BRANCH 26 27 ATOM 27 C LIG 1 4.946 -2.535 -1.567 0.00 0.00 +0.343 C ATOM 28 O LIG 1 4.636 -3.637 -1.997 0.00 0.00 -0.247 OA BRANCH 27 29 ATOM 29 O LIG 1 5.850 -2.367 -0.571 0.00 0.00 -0.478 OA ATOM 30 H LIG 1 5.949 -1.413 -0.359 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 20 25 ENDBRANCH 17 23 ENDBRANCH 1 17 TORSDOF 9