REMARK Name = BDB001256 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.157 -0.387 -1.400 0.00 0.00 +0.135 A ATOM 2 C LIG 1 0.675 0.720 -1.655 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.331 1.978 -1.140 0.00 0.00 +0.019 A ATOM 4 C LIG 1 -0.816 2.140 -0.362 0.00 0.00 +0.008 A ATOM 5 C LIG 1 -1.646 1.048 -0.093 0.00 0.00 -0.007 A ATOM 6 C LIG 1 -1.303 -0.213 -0.613 0.00 0.00 +0.053 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.227 -1.585 -1.946 0.00 0.00 -0.489 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.629 -2.711 -1.766 0.00 0.00 +0.257 C BRANCH 8 9 ATOM 9 C LIG 1 -0.003 -3.908 -2.480 0.00 0.00 +0.200 C BRANCH 9 11 ATOM 10 C LIG 1 -1.855 -5.200 -3.214 0.00 0.00 +0.194 C ATOM 11 O LIG 1 -0.770 -5.099 -2.302 0.00 0.00 -0.380 OA ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 12 ATOM 12 S LIG 1 2.150 0.582 -2.673 0.00 0.00 -0.086 S BRANCH 12 13 ATOM 13 C LIG 1 3.430 0.829 -1.439 0.00 0.00 +0.016 A ATOM 14 C LIG 1 3.879 -0.177 -0.555 0.00 0.00 -0.030 A ATOM 15 C LIG 1 3.311 -1.576 -0.622 0.00 0.00 +0.045 C ATOM 16 C LIG 1 4.850 0.152 0.433 0.00 0.00 -0.005 A ATOM 17 C LIG 1 5.301 -0.889 1.432 0.00 0.00 +0.048 C ATOM 18 C LIG 1 5.429 1.441 0.452 0.00 0.00 +0.125 A ATOM 19 C LIG 1 5.005 2.405 -0.462 0.00 0.00 +0.047 A ATOM 20 C LIG 1 4.011 2.102 -1.392 0.00 0.00 +0.019 A BRANCH 18 21 ATOM 21 O LIG 1 6.405 1.652 1.393 0.00 0.00 -0.481 OA BRANCH 21 22 ATOM 22 C LIG 1 6.995 2.953 1.451 0.00 0.00 +0.349 C BRANCH 22 23 ATOM 23 C LIG 1 8.040 2.965 2.555 0.00 0.00 +0.343 C ATOM 24 O LIG 1 8.691 3.950 2.867 0.00 0.00 -0.247 OA BRANCH 23 25 ATOM 25 O LIG 1 8.190 1.765 3.167 0.00 0.00 -0.478 OA ATOM 26 H LIG 1 7.570 1.117 2.766 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 12 13 ENDBRANCH 2 12 BRANCH 5 27 ATOM 27 C LIG 1 -2.881 1.208 0.764 0.00 0.00 +0.264 C BRANCH 27 28 ATOM 28 O LIG 1 -4.002 0.691 0.048 0.00 0.00 -0.487 OA BRANCH 28 29 ATOM 29 C LIG 1 -5.214 0.718 0.679 0.00 0.00 +0.121 A ATOM 30 C LIG 1 -6.271 0.202 -0.074 0.00 0.00 +0.046 A ATOM 31 C LIG 1 -7.567 0.165 0.445 0.00 0.00 +0.016 A ATOM 32 C LIG 1 -7.826 0.641 1.737 0.00 0.00 +0.055 A ATOM 33 C LIG 1 -6.762 1.167 2.486 0.00 0.00 +0.016 A ATOM 34 C LIG 1 -5.464 1.202 1.962 0.00 0.00 +0.046 A BRANCH 32 35 ATOM 35 C LIG 1 -9.228 0.622 2.295 0.00 0.00 +0.417 C ATOM 36 F LIG 1 -9.963 -0.438 1.856 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -9.935 1.735 1.955 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -9.261 0.559 3.655 0.00 0.00 -0.166 F ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 5 27 TORSDOF 14