REMARK Name = BDB045153 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.550 0.190 -0.791 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.995 1.396 -0.221 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -0.053 2.292 0.292 0.00 0.00 +0.050 A ATOM 4 C LIG 1 1.316 1.995 0.243 0.00 0.00 +0.049 A ATOM 5 C LIG 1 1.759 0.801 -0.322 0.00 0.00 +0.122 A ATOM 6 C LIG 1 0.822 -0.095 -0.839 0.00 0.00 +0.057 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -2.163 -1.717 -0.640 0.00 0.00 +0.037 C ATOM 8 C LIG 1 -1.486 -0.794 -1.355 0.00 0.00 +0.022 C BRANCH 7 9 ATOM 9 C LIG 1 -3.079 -2.568 -1.437 0.00 0.00 +0.333 C ATOM 10 O LIG 1 -3.110 -2.664 -2.651 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 -3.935 -3.268 -0.678 0.00 0.00 -0.477 OA ATOM 12 H LIG 1 -4.471 -3.760 -1.334 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 7 9 BRANCH 7 13 ATOM 13 C LIG 1 -2.083 -1.887 0.859 0.00 0.00 +0.042 C BRANCH 13 14 ATOM 14 C LIG 1 -0.948 -2.812 1.322 0.00 0.00 +0.005 C BRANCH 14 16 ATOM 15 C LIG 1 -2.229 -4.964 1.788 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -1.122 -4.295 0.987 0.00 0.00 -0.003 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 7 13 ENDBRANCH 1 8 BRANCH 2 17 ATOM 17 O LIG 1 -2.350 1.596 -0.218 0.00 0.00 -0.487 OA BRANCH 17 18 ATOM 18 C LIG 1 -2.852 2.782 0.392 0.00 0.00 +0.264 C BRANCH 18 19 ATOM 19 C LIG 1 -4.362 2.780 0.306 0.00 0.00 -0.010 A ATOM 20 C LIG 1 -5.138 3.133 1.418 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -6.533 3.157 1.331 0.00 0.00 +0.013 A ATOM 22 C LIG 1 -7.180 2.842 0.127 0.00 0.00 +0.055 A ATOM 23 C LIG 1 -6.403 2.490 -0.985 0.00 0.00 +0.013 A ATOM 24 C LIG 1 -5.009 2.467 -0.898 0.00 0.00 +0.007 A BRANCH 22 25 ATOM 25 C LIG 1 -8.686 2.843 0.042 0.00 0.00 +0.417 C ATOM 26 F LIG 1 -9.153 3.152 -1.200 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -9.268 3.739 0.888 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -9.225 1.632 0.353 0.00 0.00 -0.166 F ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 2 17 BRANCH 5 29 ATOM 29 O LIG 1 3.058 0.393 -0.431 0.00 0.00 -0.487 OA BRANCH 29 30 ATOM 30 C LIG 1 4.064 1.271 0.068 0.00 0.00 +0.264 C BRANCH 30 31 ATOM 31 C LIG 1 5.414 0.643 -0.194 0.00 0.00 -0.009 A ATOM 32 C LIG 1 6.270 0.310 0.865 0.00 0.00 +0.019 A ATOM 33 C LIG 1 7.528 -0.267 0.625 0.00 0.00 +0.056 A ATOM 34 C LIG 1 7.917 -0.523 -0.700 0.00 0.00 +0.024 A ATOM 35 C LIG 1 7.080 -0.192 -1.777 0.00 0.00 +0.056 A ATOM 36 C LIG 1 5.829 0.386 -1.509 0.00 0.00 +0.019 A BRANCH 33 37 ATOM 37 C LIG 1 8.428 -0.644 1.779 0.00 0.00 +0.417 C ATOM 38 F LIG 1 8.184 -1.903 2.236 0.00 0.00 -0.166 F ATOM 39 F LIG 1 8.288 0.180 2.854 0.00 0.00 -0.166 F ATOM 40 F LIG 1 9.751 -0.611 1.456 0.00 0.00 -0.166 F ENDBRANCH 33 37 BRANCH 35 41 ATOM 41 C LIG 1 7.496 -0.489 -3.198 0.00 0.00 +0.417 C ATOM 42 F LIG 1 6.989 0.399 -4.099 0.00 0.00 -0.166 F ATOM 43 F LIG 1 8.847 -0.462 -3.372 0.00 0.00 -0.166 F ATOM 44 F LIG 1 7.090 -1.719 -3.611 0.00 0.00 -0.166 F ENDBRANCH 35 41 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 15