REMARK Name = BDB064516 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.331 -0.068 -1.700 0.00 0.00 -0.376 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.251 -1.145 -1.877 0.00 0.00 +0.183 C BRANCH 2 3 ATOM 3 C LIG 1 3.627 -0.730 -2.390 0.00 0.00 +0.173 C BRANCH 3 7 ATOM 4 C LIG 1 5.240 1.374 0.019 0.00 0.00 +0.083 A ATOM 5 N LIG 1 5.436 2.033 -1.168 0.00 0.00 -0.135 NA ATOM 6 N LIG 1 4.844 1.341 -2.131 0.00 0.00 -0.065 NA ATOM 7 N LIG 1 4.291 0.252 -1.564 0.00 0.00 -0.249 N ATOM 8 C LIG 1 4.523 0.220 -0.222 0.00 0.00 +0.133 A BRANCH 4 9 ATOM 9 C LIG 1 5.798 1.908 1.285 0.00 0.00 +0.059 C BRANCH 9 10 ATOM 10 C LIG 1 6.718 0.929 2.021 0.00 0.00 +0.007 C BRANCH 10 11 ATOM 11 C LIG 1 7.878 0.369 1.192 0.00 0.00 +0.010 C BRANCH 11 12 ATOM 12 C LIG 1 8.846 1.437 0.689 0.00 0.00 +0.096 C BRANCH 12 15 ATOM 13 N LIG 1 9.708 0.768 -1.482 0.00 0.00 -0.304 N ATOM 14 H LIG 1 9.057 1.458 -1.855 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 9.935 0.779 -0.126 0.00 0.00 +0.214 C ATOM 16 O LIG 1 10.900 0.227 0.396 0.00 0.00 -0.276 OA BRANCH 13 17 ATOM 17 C LIG 1 10.762 0.347 -2.405 0.00 0.00 +0.164 C BRANCH 17 20 ATOM 18 C LIG 1 13.727 1.036 -2.449 0.00 0.00 +0.164 C ATOM 19 N LIG 1 12.693 1.789 -3.153 0.00 0.00 -0.286 N ATOM 20 C LIG 1 11.328 1.651 -3.028 0.00 0.00 +0.237 C ATOM 21 O LIG 1 10.559 2.527 -3.441 0.00 0.00 -0.274 OA ATOM 22 C LIG 1 13.259 2.982 -3.764 0.00 0.00 +0.140 C ATOM 23 C LIG 1 14.783 2.790 -3.707 0.00 0.00 +0.134 C ATOM 24 C LIG 1 14.979 1.336 -3.264 0.00 0.00 +0.065 C BRANCH 18 27 ATOM 25 N LIG 1 14.491 0.594 -0.160 0.00 0.00 -0.307 N ATOM 26 H LIG 1 14.449 -0.383 -0.420 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 13.930 1.533 -0.998 0.00 0.00 +0.234 C ATOM 28 O LIG 1 13.697 2.686 -0.650 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 14.789 0.886 1.233 0.00 0.00 +0.100 C ATOM 30 C LIG 1 13.522 0.922 2.094 0.00 0.00 +0.033 C BRANCH 29 34 ATOM 31 C LIG 1 17.865 -1.936 2.487 0.00 0.00 -0.010 A ATOM 32 C LIG 1 16.509 -2.233 2.685 0.00 0.00 +0.009 A ATOM 33 C LIG 1 15.508 -1.334 2.298 0.00 0.00 +0.006 A ATOM 34 C LIG 1 15.837 -0.104 1.714 0.00 0.00 -0.027 A ATOM 35 C LIG 1 17.194 0.186 1.503 0.00 0.00 +0.006 A ATOM 36 C LIG 1 18.193 -0.715 1.887 0.00 0.00 +0.009 A BRANCH 31 39 ATOM 37 C LIG 1 20.539 -1.403 4.248 0.00 0.00 +0.067 C ATOM 38 C LIG 1 20.088 -2.670 3.607 0.00 0.00 +0.053 A ATOM 39 C LIG 1 18.920 -2.875 2.881 0.00 0.00 +0.042 A ATOM 40 S LIG 1 18.831 -4.532 2.410 0.00 0.00 -0.075 S ATOM 41 C LIG 1 20.327 -4.823 3.179 0.00 0.00 +0.156 A ATOM 42 N LIG 1 20.899 -3.788 3.751 0.00 0.00 -0.252 NA ENDBRANCH 31 39 ENDBRANCH 29 34 ENDBRANCH 25 29 ENDBRANCH 18 27 BRANCH 23 43 ATOM 43 O LIG 1 15.415 2.998 -4.963 0.00 0.00 -0.390 OA ATOM 44 H LIG 1 14.912 2.512 -5.640 0.00 0.00 +0.210 HD ENDBRANCH 23 43 ENDBRANCH 17 20 BRANCH 17 45 ATOM 45 C LIG 1 10.251 -0.678 -3.468 0.00 0.00 -0.011 C ATOM 46 C LIG 1 9.715 -1.931 -2.742 0.00 0.00 +0.013 C ATOM 47 C LIG 1 9.122 -0.111 -4.350 0.00 0.00 +0.013 C ATOM 48 C LIG 1 11.410 -1.125 -4.383 0.00 0.00 +0.013 C ENDBRANCH 17 45 ENDBRANCH 13 17 ENDBRANCH 12 15 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 4 9 ENDBRANCH 3 7 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 49 ATOM 49 C LIG 1 0.940 0.644 -2.876 0.00 0.00 +0.188 C BRANCH 49 50 ATOM 50 C LIG 1 0.276 -0.222 -3.952 0.00 0.00 +0.188 C BRANCH 50 51 ATOM 51 O LIG 1 -0.710 -1.119 -3.444 0.00 0.00 -0.375 OA BRANCH 51 52 ATOM 52 C LIG 1 -1.895 -0.490 -2.957 0.00 0.00 +0.188 C BRANCH 52 53 ATOM 53 C LIG 1 -1.960 -0.567 -1.429 0.00 0.00 +0.188 C BRANCH 53 54 ATOM 54 O LIG 1 -3.256 -0.230 -0.937 0.00 0.00 -0.376 OA BRANCH 54 55 ATOM 55 C LIG 1 -3.496 1.176 -0.784 0.00 0.00 +0.178 C BRANCH 55 56 ATOM 56 C LIG 1 -2.931 1.695 0.543 0.00 0.00 +0.132 C BRANCH 56 57 ATOM 57 N LIG 1 -3.456 0.947 1.672 0.00 0.00 -0.313 N ATOM 58 H LIG 1 -3.143 -0.014 1.737 0.00 0.00 +0.149 HD ATOM 59 C LIG 1 -4.667 1.271 2.243 0.00 0.00 +0.216 C ATOM 60 O LIG 1 -5.267 2.315 1.988 0.00 0.00 -0.276 OA BRANCH 59 61 ATOM 61 C LIG 1 -5.157 0.256 3.275 0.00 0.00 +0.079 C ATOM 62 C LIG 1 -5.307 -1.153 2.692 0.00 0.00 +0.017 C BRANCH 61 63 ATOM 63 C LIG 1 -6.430 0.747 3.978 0.00 0.00 +0.086 C BRANCH 63 64 ATOM 64 C LIG 1 -7.668 0.896 3.096 0.00 0.00 +0.134 C ATOM 65 O LIG 1 -7.758 0.361 1.993 0.00 0.00 -0.297 OA BRANCH 64 66 ATOM 66 C LIG 1 -8.816 1.674 3.732 0.00 0.00 +0.078 C BRANCH 66 67 ATOM 67 C LIG 1 -10.048 1.986 2.848 0.00 0.00 -0.003 C ATOM 68 C LIG 1 -9.654 2.971 1.741 0.00 0.00 +0.008 C BRANCH 67 69 ATOM 69 C LIG 1 -10.779 0.724 2.305 0.00 0.00 +0.002 C ATOM 70 C LIG 1 -12.168 0.874 1.601 0.00 0.00 -0.010 C ATOM 71 C LIG 1 -12.693 -0.612 1.603 0.00 0.00 +0.024 C ATOM 72 C LIG 1 -14.106 -0.695 0.993 0.00 0.00 -0.026 C ATOM 73 C LIG 1 -14.994 -1.832 1.461 0.00 0.00 +0.142 C ATOM 74 C LIG 1 -16.418 -1.799 0.904 0.00 0.00 +0.041 C ATOM 75 C LIG 1 -16.430 -1.427 -0.578 0.00 0.00 +0.015 C ATOM 76 C LIG 1 -15.830 0.008 -0.786 0.00 0.00 +0.000 C ATOM 77 C LIG 1 -15.639 0.097 -2.324 0.00 0.00 +0.019 C ATOM 78 C LIG 1 -16.918 -0.037 -3.140 0.00 0.00 +0.076 C ATOM 79 C LIG 1 -18.066 -0.752 -2.472 0.00 0.00 +0.139 C ATOM 80 O LIG 1 -19.202 -0.610 -2.934 0.00 0.00 -0.297 OA ATOM 81 C LIG 1 -16.757 1.128 -0.267 0.00 0.00 +0.016 C ATOM 82 C LIG 1 -17.801 -1.698 -1.292 0.00 0.00 +0.027 C ATOM 83 C LIG 1 -17.785 -3.122 -1.892 0.00 0.00 +0.019 C ATOM 84 C LIG 1 -19.013 -1.605 -0.333 0.00 0.00 +0.019 C ATOM 85 C LIG 1 -14.483 0.137 -0.020 0.00 0.00 +0.004 C ATOM 86 C LIG 1 -13.560 1.286 -0.414 0.00 0.00 +0.160 C ATOM 87 O LIG 1 -13.953 2.189 -1.147 0.00 0.00 -0.292 OA ATOM 88 C LIG 1 -11.855 -1.605 0.732 0.00 0.00 +0.019 C ATOM 89 C LIG 1 -12.446 -0.948 3.098 0.00 0.00 +0.125 C ATOM 90 C LIG 1 -13.062 1.856 2.431 0.00 0.00 +0.013 C ATOM 91 C LIG 1 -12.152 1.356 0.154 0.00 0.00 +0.087 C ATOM 92 C LIG 1 -11.075 -0.325 3.416 0.00 0.00 +0.036 C BRANCH 89 93 ATOM 93 O LIG 1 -12.437 -2.337 3.388 0.00 0.00 -0.391 OA ATOM 94 H LIG 1 -13.384 -2.576 3.437 0.00 0.00 +0.210 HD ENDBRANCH 89 93 BRANCH 73 95 ATOM 95 O LIG 1 -15.069 -1.837 2.885 0.00 0.00 -0.387 OA ATOM 96 H LIG 1 -15.953 -2.159 3.149 0.00 0.00 +0.210 HD ENDBRANCH 73 95 ENDBRANCH 67 69 ENDBRANCH 66 67 ENDBRANCH 64 66 ENDBRANCH 63 64 ENDBRANCH 61 63 ENDBRANCH 59 61 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 33