REMARK Name = BDB062411 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.387 -2.229 0.764 0.00 0.00 -0.300 N ATOM 2 H LIG 1 1.049 -2.009 -0.164 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 0.572 -2.009 1.849 0.00 0.00 +0.245 C ATOM 4 O LIG 1 0.953 -2.089 3.011 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.852 -1.704 1.546 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -1.230 -0.961 0.424 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -2.586 -0.734 0.159 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -3.590 -1.236 1.008 0.00 0.00 -0.018 A ATOM 9 C LIG 1 -3.189 -1.952 2.148 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -1.835 -2.180 2.420 0.00 0.00 +0.013 A BRANCH 8 11 ATOM 11 C LIG 1 -5.018 -1.022 0.702 0.00 0.00 -0.016 A ATOM 12 C LIG 1 -5.511 0.258 0.395 0.00 0.00 +0.033 A ATOM 13 C LIG 1 -6.857 0.452 0.070 0.00 0.00 +0.055 A ATOM 14 C LIG 1 -7.762 -0.638 0.056 0.00 0.00 +0.051 A ATOM 15 C LIG 1 -7.274 -1.906 0.377 0.00 0.00 +0.025 A ATOM 16 C LIG 1 -5.923 -2.095 0.692 0.00 0.00 +0.010 A BRANCH 14 17 ATOM 17 N LIG 1 -9.110 -0.384 -0.273 0.00 0.00 -0.326 N ATOM 18 C LIG 1 -10.001 -0.273 0.905 0.00 0.00 +0.120 C ATOM 19 C LIG 1 -10.710 -1.600 1.256 0.00 0.00 +0.103 C ATOM 20 N LIG 1 -11.396 -2.269 0.130 0.00 0.00 -0.302 NA ATOM 21 C LIG 1 -12.597 -1.544 -0.280 0.00 0.00 +0.105 C ATOM 22 C LIG 1 -10.447 -2.424 -0.993 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -9.670 -1.151 -1.406 0.00 0.00 +0.120 C ENDBRANCH 14 17 BRANCH 13 24 ATOM 24 N LIG 1 -7.410 1.704 -0.279 0.00 0.00 -0.280 N ATOM 25 H LIG 1 -8.404 1.626 -0.489 0.00 0.00 +0.155 HD ATOM 26 C LIG 1 -6.769 2.908 -0.417 0.00 0.00 +0.250 C ATOM 27 O LIG 1 -5.576 3.147 -0.270 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -7.686 3.995 -0.865 0.00 0.00 +0.065 A ATOM 29 C LIG 1 -8.754 4.558 -0.045 0.00 0.00 +0.073 A ATOM 30 C LIG 1 -9.511 5.554 -0.547 0.00 0.00 +0.083 A ATOM 31 C LIG 1 -9.270 6.075 -1.915 0.00 0.00 +0.249 A ATOM 32 O LIG 1 -9.965 6.966 -2.386 0.00 0.00 -0.268 OA ATOM 33 N LIG 1 -8.232 5.493 -2.599 0.00 0.00 -0.328 N ATOM 34 H LIG 1 -8.058 5.855 -3.532 0.00 0.00 +0.168 HD ATOM 35 C LIG 1 -7.451 4.485 -2.092 0.00 0.00 +0.099 A BRANCH 29 36 ATOM 36 C LIG 1 -8.954 4.038 1.345 0.00 0.00 +0.418 C ATOM 37 F LIG 1 -9.839 4.789 2.052 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -7.809 4.012 2.067 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -9.457 2.776 1.333 0.00 0.00 -0.166 F ENDBRANCH 29 36 ENDBRANCH 26 28 ENDBRANCH 13 24 ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 1 40 ATOM 40 C LIG 1 2.842 -2.373 0.885 0.00 0.00 +0.165 C BRANCH 40 43 ATOM 41 C LIG 1 5.150 0.705 0.392 0.00 0.00 +0.164 C ATOM 42 N LIG 1 4.534 -0.504 0.929 0.00 0.00 -0.286 N ATOM 43 C LIG 1 3.414 -1.039 0.337 0.00 0.00 +0.237 C ATOM 44 O LIG 1 2.886 -0.481 -0.633 0.00 0.00 -0.274 OA ATOM 45 C LIG 1 5.120 -0.868 2.210 0.00 0.00 +0.140 C ATOM 46 C LIG 1 6.377 -0.004 2.318 0.00 0.00 +0.134 C ATOM 47 C LIG 1 5.986 1.255 1.546 0.00 0.00 +0.065 C BRANCH 41 50 ATOM 48 N LIG 1 6.437 1.508 -1.532 0.00 0.00 -0.310 N ATOM 49 H LIG 1 6.204 2.428 -1.186 0.00 0.00 +0.149 HD ATOM 50 C LIG 1 6.048 0.387 -0.822 0.00 0.00 +0.234 C ATOM 51 O LIG 1 6.429 -0.748 -1.103 0.00 0.00 -0.274 OA BRANCH 48 52 ATOM 52 C LIG 1 7.344 1.415 -2.652 0.00 0.00 +0.139 C BRANCH 52 56 ATOM 53 C LIG 1 11.473 1.677 -1.356 0.00 0.00 -0.010 A ATOM 54 C LIG 1 10.714 2.839 -1.559 0.00 0.00 +0.009 A ATOM 55 C LIG 1 9.379 2.760 -1.975 0.00 0.00 +0.006 A ATOM 56 C LIG 1 8.779 1.515 -2.204 0.00 0.00 -0.030 A ATOM 57 C LIG 1 9.529 0.353 -1.978 0.00 0.00 +0.006 A ATOM 58 C LIG 1 10.864 0.433 -1.570 0.00 0.00 +0.009 A BRANCH 53 61 ATOM 59 C LIG 1 12.926 0.245 1.166 0.00 0.00 +0.067 C ATOM 60 C LIG 1 13.526 1.135 0.136 0.00 0.00 +0.053 A ATOM 61 C LIG 1 12.873 1.748 -0.928 0.00 0.00 +0.042 A ATOM 62 S LIG 1 14.005 2.691 -1.820 0.00 0.00 -0.075 S ATOM 63 C LIG 1 15.240 2.222 -0.735 0.00 0.00 +0.156 A ATOM 64 N LIG 1 14.882 1.415 0.236 0.00 0.00 -0.252 NA ENDBRANCH 53 61 ENDBRANCH 52 56 ENDBRANCH 48 52 ENDBRANCH 41 50 BRANCH 46 65 ATOM 65 O LIG 1 6.699 0.305 3.662 0.00 0.00 -0.390 OA ATOM 66 H LIG 1 7.483 0.879 3.654 0.00 0.00 +0.210 HD ENDBRANCH 46 65 ENDBRANCH 40 43 BRANCH 40 67 ATOM 67 C LIG 1 3.348 -3.637 0.113 0.00 0.00 -0.011 C ATOM 68 C LIG 1 2.598 -4.888 0.625 0.00 0.00 +0.013 C ATOM 69 C LIG 1 3.124 -3.531 -1.409 0.00 0.00 +0.013 C ATOM 70 C LIG 1 4.848 -3.875 0.359 0.00 0.00 +0.013 C ENDBRANCH 40 67 ENDBRANCH 1 40 TORSDOF 14