REMARK Name = BDB060639 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.416 1.404 3.527 0.00 0.00 +0.019 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.646 0.546 3.193 0.00 0.00 +0.011 C BRANCH 2 3 ATOM 3 C LIG 1 -2.119 0.705 1.749 0.00 0.00 +0.096 C BRANCH 3 4 ATOM 4 C LIG 1 -3.472 0.066 1.475 0.00 0.00 +0.214 C ATOM 5 N LIG 1 -3.809 0.149 0.140 0.00 0.00 -0.304 N ATOM 6 H LIG 1 -3.017 0.233 -0.494 0.00 0.00 +0.149 HD ATOM 7 O LIG 1 -4.191 -0.438 2.336 0.00 0.00 -0.276 OA BRANCH 5 8 ATOM 8 C LIG 1 -4.959 -0.565 -0.458 0.00 0.00 +0.164 C BRANCH 8 9 ATOM 9 C LIG 1 -4.306 -1.847 -1.062 0.00 0.00 +0.237 C ATOM 10 N LIG 1 -4.965 -3.062 -1.046 0.00 0.00 -0.286 N ATOM 11 C LIG 1 -6.384 -3.349 -0.788 0.00 0.00 +0.164 C ATOM 12 C LIG 1 -6.542 -4.856 -1.083 0.00 0.00 +0.065 C ATOM 13 C LIG 1 -5.466 -5.114 -2.122 0.00 0.00 +0.134 C ATOM 14 C LIG 1 -4.317 -4.234 -1.632 0.00 0.00 +0.140 C ATOM 15 O LIG 1 -3.157 -1.762 -1.529 0.00 0.00 -0.274 OA BRANCH 11 16 ATOM 16 C LIG 1 -6.926 -3.096 0.629 0.00 0.00 +0.234 C ATOM 17 N LIG 1 -8.286 -2.851 0.637 0.00 0.00 -0.310 N ATOM 18 H LIG 1 -8.793 -2.818 -0.239 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 -6.242 -3.155 1.639 0.00 0.00 -0.274 OA BRANCH 17 20 ATOM 20 C LIG 1 -9.000 -2.437 1.828 0.00 0.00 +0.139 C BRANCH 20 21 ATOM 21 C LIG 1 -9.904 -1.285 1.463 0.00 0.00 -0.030 A ATOM 22 C LIG 1 -11.189 -1.515 0.943 0.00 0.00 +0.006 A ATOM 23 C LIG 1 -11.976 -0.447 0.500 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -11.490 0.864 0.561 0.00 0.00 -0.010 A ATOM 25 C LIG 1 -10.215 1.095 1.092 0.00 0.00 +0.009 A ATOM 26 C LIG 1 -9.427 0.028 1.529 0.00 0.00 +0.006 A BRANCH 24 27 ATOM 27 C LIG 1 -12.312 1.972 0.089 0.00 0.00 +0.042 A ATOM 28 C LIG 1 -13.498 2.483 0.599 0.00 0.00 +0.053 A ATOM 29 C LIG 1 -14.220 2.013 1.812 0.00 0.00 +0.067 C ATOM 30 N LIG 1 -14.033 3.543 -0.118 0.00 0.00 -0.252 NA ATOM 31 C LIG 1 -13.259 3.814 -1.147 0.00 0.00 +0.156 A ATOM 32 S LIG 1 -11.862 2.842 -1.323 0.00 0.00 -0.075 S ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 11 16 BRANCH 13 33 ATOM 33 O LIG 1 -5.935 -4.670 -3.390 0.00 0.00 -0.390 OA ATOM 34 H LIG 1 -6.532 -5.348 -3.743 0.00 0.00 +0.210 HD ENDBRANCH 13 33 ENDBRANCH 8 9 BRANCH 8 35 ATOM 35 C LIG 1 -5.671 0.388 -1.481 0.00 0.00 -0.011 C ATOM 36 C LIG 1 -4.709 0.899 -2.577 0.00 0.00 +0.013 C ATOM 37 C LIG 1 -6.226 1.618 -0.721 0.00 0.00 +0.013 C ATOM 38 C LIG 1 -6.865 -0.286 -2.171 0.00 0.00 +0.013 C ENDBRANCH 8 35 ENDBRANCH 5 8 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 39 ATOM 39 C LIG 1 0.911 0.865 2.982 0.00 0.00 +0.104 C BRANCH 39 41 ATOM 40 C LIG 1 1.270 2.098 0.873 0.00 0.00 +0.213 C ATOM 41 N LIG 1 1.039 0.910 1.541 0.00 0.00 -0.315 N ATOM 42 H LIG 1 1.405 0.075 1.093 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 1.226 3.201 1.412 0.00 0.00 -0.276 OA BRANCH 40 44 ATOM 44 C LIG 1 1.471 1.922 -0.619 0.00 0.00 +0.102 C BRANCH 44 45 ATOM 45 C LIG 1 2.541 2.861 -1.173 0.00 0.00 +0.064 C BRANCH 45 51 ATOM 46 C LIG 1 5.627 0.060 1.385 0.00 0.00 +0.066 C ATOM 47 C LIG 1 5.460 1.092 0.306 0.00 0.00 +0.046 A ATOM 48 C LIG 1 6.561 1.659 -0.344 0.00 0.00 +0.008 A ATOM 49 C LIG 1 6.313 2.655 -1.298 0.00 0.00 +0.012 A ATOM 50 C LIG 1 5.007 3.050 -1.572 0.00 0.00 +0.024 A ATOM 51 C LIG 1 3.961 2.420 -0.898 0.00 0.00 +0.042 A ATOM 52 N LIG 1 4.175 1.444 0.021 0.00 0.00 -0.256 NA BRANCH 48 53 ATOM 53 C LIG 1 7.952 1.258 -0.072 0.00 0.00 +0.047 A ATOM 54 C LIG 1 8.762 1.818 0.946 0.00 0.00 +0.173 A ATOM 55 N LIG 1 10.036 1.322 1.075 0.00 0.00 -0.253 N ATOM 56 C LIG 1 10.604 2.033 2.093 0.00 0.00 +0.232 A ATOM 57 N LIG 1 9.734 2.888 2.576 0.00 0.00 -0.137 NA ATOM 58 C LIG 1 10.561 0.309 0.258 0.00 0.00 +0.203 A ATOM 59 N LIG 1 9.806 -0.198 -0.681 0.00 0.00 -0.223 NA ATOM 60 N LIG 1 8.565 2.748 1.857 0.00 0.00 -0.129 NA ATOM 61 C LIG 1 8.518 0.282 -0.818 0.00 0.00 +0.126 A BRANCH 58 62 ATOM 62 N LIG 1 11.861 -0.108 0.462 0.00 0.00 -0.310 N ATOM 63 H LIG 1 12.259 0.026 1.385 0.00 0.00 +0.149 HD BRANCH 62 64 ATOM 64 C LIG 1 12.373 -1.298 -0.196 0.00 0.00 +0.143 C BRANCH 64 65 ATOM 65 C LIG 1 13.865 -1.330 -0.053 0.00 0.00 +0.012 A ATOM 66 C LIG 1 14.705 -0.607 -0.895 0.00 0.00 +0.005 A ATOM 67 C LIG 1 14.377 0.322 -2.004 0.00 0.00 +0.080 C ATOM 68 C LIG 1 15.768 0.458 -2.621 0.00 0.00 +0.234 C ATOM 69 O LIG 1 16.764 0.165 -1.612 0.00 0.00 -0.491 OA ATOM 70 C LIG 1 16.085 -0.616 -0.716 0.00 0.00 +0.124 A ATOM 71 C LIG 1 16.689 -1.335 0.295 0.00 0.00 +0.049 A ATOM 72 C LIG 1 15.867 -2.067 1.152 0.00 0.00 +0.042 A ATOM 73 C LIG 1 14.475 -2.059 0.976 0.00 0.00 +0.129 A ATOM 74 F LIG 1 13.715 -2.750 1.838 0.00 0.00 -0.205 F ENDBRANCH 64 65 ENDBRANCH 62 64 ENDBRANCH 58 62 ENDBRANCH 48 53 ENDBRANCH 45 51 ENDBRANCH 44 45 ENDBRANCH 40 44 ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 20