REMARK Name = BDB045145 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.288 -0.381 -0.921 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -1.855 0.765 -0.337 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -1.025 1.687 0.302 0.00 0.00 +0.050 A ATOM 4 C LIG 1 0.348 1.447 0.393 0.00 0.00 +0.049 A ATOM 5 C LIG 1 0.915 0.298 -0.163 0.00 0.00 +0.122 A ATOM 6 C LIG 1 0.094 -0.612 -0.827 0.00 0.00 +0.057 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -2.692 -2.431 -1.016 0.00 0.00 +0.037 C ATOM 8 C LIG 1 -2.124 -1.367 -1.617 0.00 0.00 +0.022 C BRANCH 7 9 ATOM 9 C LIG 1 -3.556 -3.312 -1.837 0.00 0.00 +0.333 C ATOM 10 O LIG 1 -3.486 -4.529 -1.824 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 -4.472 -2.626 -2.552 0.00 0.00 -0.477 OA ATOM 12 H LIG 1 -4.491 -1.673 -2.342 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 7 9 BRANCH 7 13 ATOM 13 C LIG 1 -2.554 -2.824 0.432 0.00 0.00 +0.042 C BRANCH 13 14 ATOM 14 C LIG 1 -1.421 -3.828 0.666 0.00 0.00 +0.005 C BRANCH 14 16 ATOM 15 C LIG 1 -0.152 -5.153 2.394 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -1.281 -4.165 2.150 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 -3.209 0.936 -0.484 0.00 0.00 -0.487 OA BRANCH 17 18 ATOM 18 C LIG 1 -3.893 1.543 0.619 0.00 0.00 +0.264 C BRANCH 18 19 ATOM 19 C LIG 1 -4.159 3.017 0.402 0.00 0.00 -0.010 A ATOM 20 C LIG 1 -4.205 3.886 1.501 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -4.476 5.246 1.321 0.00 0.00 +0.013 A ATOM 22 C LIG 1 -4.723 5.762 0.041 0.00 0.00 +0.055 A ATOM 23 C LIG 1 -4.681 4.891 -1.058 0.00 0.00 +0.013 A ATOM 24 C LIG 1 -4.411 3.532 -0.877 0.00 0.00 +0.007 A BRANCH 22 25 ATOM 25 C LIG 1 -4.993 7.234 -0.155 0.00 0.00 +0.417 C ATOM 26 F LIG 1 -3.850 7.949 -0.350 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -5.787 7.495 -1.231 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -5.616 7.809 0.913 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 2.267 0.191 0.008 0.00 0.00 -0.488 OA BRANCH 29 30 ATOM 30 C LIG 1 2.904 -0.963 -0.537 0.00 0.00 +0.256 C BRANCH 30 31 ATOM 31 C LIG 1 4.360 -0.876 -0.193 0.00 0.00 +0.014 C ATOM 32 C LIG 1 5.351 -0.915 -1.099 0.00 0.00 +0.007 C BRANCH 32 33 ATOM 33 C LIG 1 6.779 -0.821 -0.764 0.00 0.00 -0.025 A ATOM 34 C LIG 1 7.638 -0.153 -1.648 0.00 0.00 +0.008 A ATOM 35 C LIG 1 9.008 -0.066 -1.382 0.00 0.00 +0.001 A ATOM 36 C LIG 1 9.534 -0.657 -0.235 0.00 0.00 +0.000 A ATOM 37 C LIG 1 8.693 -1.338 0.644 0.00 0.00 +0.001 A ATOM 38 C LIG 1 7.323 -1.423 0.378 0.00 0.00 +0.008 A ENDBRANCH 32 33 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 14