REMARK Name = BDB052091 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.691 0.291 0.582 0.00 0.00 +0.117 A ATOM 2 S LIG 1 -1.211 -1.141 -0.212 0.00 0.00 -0.068 S ATOM 3 C LIG 1 -2.820 -0.529 -0.274 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -2.859 0.711 0.352 0.00 0.00 +0.086 A ATOM 5 N LIG 1 -1.638 1.171 0.827 0.00 0.00 -0.240 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -3.853 -1.307 -0.962 0.00 0.00 -0.009 A ATOM 7 C LIG 1 -4.176 -2.606 -0.548 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -5.175 -3.334 -1.201 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -5.868 -2.780 -2.287 0.00 0.00 +0.055 A ATOM 10 C LIG 1 -5.550 -1.477 -2.697 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -4.551 -0.750 -2.043 0.00 0.00 +0.009 A BRANCH 9 12 ATOM 12 C LIG 1 -6.965 -3.554 -2.977 0.00 0.00 +0.417 C ATOM 13 F LIG 1 -8.191 -3.301 -2.439 0.00 0.00 -0.166 F ATOM 14 F LIG 1 -7.071 -3.265 -4.304 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -6.797 -4.904 -2.903 0.00 0.00 -0.166 F ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 16 ATOM 16 C LIG 1 -4.049 1.538 0.511 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -5.268 1.006 0.951 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -6.396 1.824 1.092 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -6.316 3.186 0.805 0.00 0.00 +0.120 A ATOM 20 C LIG 1 -5.098 3.723 0.384 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -3.971 2.909 0.243 0.00 0.00 +0.013 A BRANCH 19 22 ATOM 22 O LIG 1 -7.338 4.090 0.898 0.00 0.00 -0.495 OA ATOM 23 C LIG 1 -8.595 3.595 1.341 0.00 0.00 +0.277 C ENDBRANCH 19 22 ENDBRANCH 4 16 BRANCH 1 24 ATOM 24 C LIG 1 0.747 0.458 0.977 0.00 0.00 +0.291 C BRANCH 24 25 ATOM 25 O LIG 1 1.504 0.609 -0.225 0.00 0.00 -0.485 OA BRANCH 25 29 ATOM 26 C LIG 1 5.665 0.960 -0.115 0.00 0.00 -0.044 A ATOM 27 C LIG 1 4.964 0.880 1.095 0.00 0.00 +0.007 A ATOM 28 C LIG 1 3.570 0.766 1.107 0.00 0.00 +0.046 A ATOM 29 C LIG 1 2.860 0.724 -0.092 0.00 0.00 +0.121 A ATOM 30 C LIG 1 3.557 0.803 -1.300 0.00 0.00 +0.046 A ATOM 31 C LIG 1 4.949 0.918 -1.315 0.00 0.00 +0.007 A BRANCH 26 32 ATOM 32 C LIG 1 7.175 1.058 -0.123 0.00 0.00 +0.078 C BRANCH 32 33 ATOM 33 C LIG 1 7.840 -0.323 -0.020 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 9.291 -0.212 -0.498 0.00 0.00 +0.334 C ATOM 35 O LIG 1 10.306 -0.400 0.154 0.00 0.00 -0.248 OA BRANCH 34 36 ATOM 36 O LIG 1 9.389 0.085 -1.813 0.00 0.00 -0.479 OA ATOM 37 H LIG 1 10.357 0.100 -1.975 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 38 ATOM 38 O LIG 1 7.757 -0.752 1.345 0.00 0.00 -0.365 OA BRANCH 38 40 ATOM 39 C LIG 1 6.595 -2.874 1.359 0.00 0.00 +0.034 C ATOM 40 C LIG 1 7.924 -2.157 1.520 0.00 0.00 +0.157 C ENDBRANCH 38 40 ENDBRANCH 33 38 ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 13