REMARK Name = BDB054706 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.018 -2.157 -0.773 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.971 -1.002 -0.980 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -1.677 -0.577 -2.096 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -1.697 -1.182 -3.456 0.00 0.00 +0.066 C ATOM 5 N LIG 1 -2.455 0.552 -1.894 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 -2.357 0.992 -0.654 0.00 0.00 +0.109 A ATOM 7 S LIG 1 -1.325 0.044 0.341 0.00 0.00 -0.071 S BRANCH 6 8 ATOM 8 C LIG 1 -3.065 2.188 -0.150 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -3.905 2.895 -1.027 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -4.603 4.035 -0.612 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -4.474 4.507 0.700 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -3.646 3.806 1.586 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -2.949 2.665 1.166 0.00 0.00 +0.011 A BRANCH 11 14 ATOM 14 C LIG 1 -5.244 5.722 1.159 0.00 0.00 +0.417 C ATOM 15 F LIG 1 -6.483 5.403 1.624 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -4.627 6.395 2.171 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -5.438 6.637 0.169 0.00 0.00 -0.166 F ENDBRANCH 11 14 ENDBRANCH 6 8 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 S LIG 1 1.500 -1.940 -1.805 0.00 0.00 -0.116 S BRANCH 18 24 ATOM 19 C LIG 1 4.031 0.464 2.152 0.00 0.00 +0.047 C ATOM 20 C LIG 1 3.353 0.582 0.814 0.00 0.00 -0.008 A ATOM 21 C LIG 1 3.237 1.826 0.168 0.00 0.00 +0.124 A ATOM 22 C LIG 1 2.609 1.899 -1.078 0.00 0.00 +0.047 A ATOM 23 C LIG 1 2.092 0.747 -1.678 0.00 0.00 +0.018 A ATOM 24 C LIG 1 2.188 -0.487 -1.036 0.00 0.00 +0.009 A ATOM 25 C LIG 1 2.828 -0.568 0.202 0.00 0.00 +0.021 A BRANCH 21 26 ATOM 26 O LIG 1 3.773 2.894 0.839 0.00 0.00 -0.481 OA BRANCH 26 27 ATOM 27 C LIG 1 3.643 4.181 0.227 0.00 0.00 +0.349 C BRANCH 27 28 ATOM 28 C LIG 1 4.280 5.214 1.141 0.00 0.00 +0.343 C ATOM 29 O LIG 1 4.316 6.412 0.900 0.00 0.00 -0.247 OA BRANCH 28 30 ATOM 30 O LIG 1 4.817 4.679 2.266 0.00 0.00 -0.478 OA ATOM 31 H LIG 1 4.678 3.706 2.259 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 18 24 ENDBRANCH 1 18 BRANCH 1 32 ATOM 32 C LIG 1 -0.721 -3.510 -1.043 0.00 0.00 +0.058 C BRANCH 32 33 ATOM 33 C LIG 1 -0.001 -4.726 -0.487 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -0.164 -5.178 0.845 0.00 0.00 +0.061 A ATOM 35 C LIG 1 0.565 -6.306 1.277 0.00 0.00 +0.013 A ATOM 36 C LIG 1 1.432 -6.981 0.418 0.00 0.00 +0.003 A ATOM 37 C LIG 1 1.576 -6.548 -0.894 0.00 0.00 +0.038 A ATOM 38 C LIG 1 0.863 -5.439 -1.334 0.00 0.00 +0.127 A ATOM 39 F LIG 1 1.004 -5.062 -2.613 0.00 0.00 -0.205 F BRANCH 34 40 ATOM 40 C LIG 1 -1.124 -4.519 1.815 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -0.886 -3.187 1.962 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -1.074 -5.040 3.072 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -2.421 -4.628 1.419 0.00 0.00 -0.166 F ENDBRANCH 34 40 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 12