REMARK Name = BDB053331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.077 -2.961 2.241 0.00 0.00 +0.060 C ATOM 2 C LIG 1 -4.864 -2.622 0.760 0.00 0.00 +0.124 C ATOM 3 O LIG 1 -3.515 -2.142 0.624 0.00 0.00 -0.481 OA ATOM 4 C LIG 1 -3.319 -0.804 0.424 0.00 0.00 +0.133 A ATOM 5 C LIG 1 -4.343 0.093 0.111 0.00 0.00 +0.024 A ATOM 6 C LIG 1 -4.011 1.440 -0.083 0.00 0.00 +0.016 A ATOM 7 C LIG 1 -2.685 1.868 0.028 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -1.665 0.966 0.333 0.00 0.00 +0.124 A ATOM 9 C LIG 1 -5.728 -0.386 -0.017 0.00 0.00 -0.007 C ATOM 10 C LIG 1 -1.989 -0.375 0.526 0.00 0.00 +0.092 A ATOM 11 C LIG 1 -5.943 -1.672 0.300 0.00 0.00 +0.029 C ATOM 12 C LIG 1 -4.936 -3.906 -0.076 0.00 0.00 +0.060 C ENDROOT BRANCH 9 13 ATOM 13 C LIG 1 -6.893 0.405 -0.454 0.00 0.00 -0.017 A ATOM 14 C LIG 1 -7.805 0.904 0.485 0.00 0.00 +0.021 A ATOM 15 C LIG 1 -8.919 1.654 0.074 0.00 0.00 +0.055 A ATOM 16 C LIG 1 -9.098 1.910 -1.294 0.00 0.00 +0.012 A ATOM 17 C LIG 1 -8.192 1.415 -2.233 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -7.094 0.663 -1.815 0.00 0.00 +0.008 A BRANCH 15 19 ATOM 19 C LIG 1 -9.883 2.207 1.094 0.00 0.00 +0.417 C ATOM 20 F LIG 1 -10.053 1.383 2.166 0.00 0.00 -0.166 F ATOM 21 F LIG 1 -9.472 3.401 1.601 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -11.131 2.423 0.592 0.00 0.00 -0.166 F ENDBRANCH 15 19 ENDBRANCH 9 13 BRANCH 8 23 ATOM 23 O LIG 1 -0.420 1.521 0.399 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 0.690 0.699 0.764 0.00 0.00 +0.232 C BRANCH 24 25 ATOM 25 C LIG 1 1.286 -0.013 -0.451 0.00 0.00 +0.082 C BRANCH 25 26 ATOM 26 C LIG 1 1.823 0.966 -1.496 0.00 0.00 +0.232 C BRANCH 26 27 ATOM 27 O LIG 1 2.872 1.776 -0.967 0.00 0.00 -0.492 OA BRANCH 27 28 ATOM 28 C LIG 1 4.154 1.306 -0.994 0.00 0.00 +0.121 A ATOM 29 C LIG 1 5.106 2.197 -0.493 0.00 0.00 +0.046 A ATOM 30 C LIG 1 6.459 1.852 -0.452 0.00 0.00 +0.007 A ATOM 31 C LIG 1 6.884 0.600 -0.908 0.00 0.00 -0.046 A ATOM 32 C LIG 1 5.928 -0.289 -1.414 0.00 0.00 +0.007 A ATOM 33 C LIG 1 4.573 0.059 -1.455 0.00 0.00 +0.046 A BRANCH 31 34 ATOM 34 C LIG 1 8.346 0.219 -0.863 0.00 0.00 +0.052 C BRANCH 34 35 ATOM 35 C LIG 1 8.841 -0.459 0.438 0.00 0.00 +0.066 C ATOM 36 C LIG 1 8.695 0.451 1.670 0.00 0.00 +0.023 C ATOM 37 C LIG 1 8.101 -1.779 0.717 0.00 0.00 +0.023 C BRANCH 35 38 ATOM 38 C LIG 1 10.315 -0.783 0.218 0.00 0.00 +0.311 C ATOM 39 O LIG 1 10.787 -1.869 -0.078 0.00 0.00 -0.250 OA BRANCH 38 40 ATOM 40 O LIG 1 11.127 0.287 0.325 0.00 0.00 -0.480 OA ATOM 41 H LIG 1 12.021 -0.074 0.143 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 35 38 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 8 23 TORSDOF 12