REMARK Name = BDB045894 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.667 -3.021 0.514 0.00 0.00 -0.314 N ATOM 2 H LIG 1 4.235 -3.421 1.251 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 4.278 -2.611 -0.651 0.00 0.00 +0.234 C ATOM 4 O LIG 1 3.656 -2.239 -1.646 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 5.815 -2.678 -0.641 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 6.274 -1.681 -1.606 0.00 0.00 -0.304 N ATOM 7 H LIG 1 5.560 -1.268 -2.204 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 7.569 -1.224 -1.641 0.00 0.00 +0.215 C ATOM 9 O LIG 1 8.448 -1.660 -0.905 0.00 0.00 -0.276 OA BRANCH 8 10 ATOM 10 C LIG 1 7.772 -0.120 -2.657 0.00 0.00 +0.114 C BRANCH 10 11 ATOM 11 C LIG 1 9.235 0.227 -2.888 0.00 0.00 +0.113 C BRANCH 11 12 ATOM 12 N LIG 1 9.827 0.950 -1.772 0.00 0.00 -0.314 N ATOM 13 H LIG 1 9.856 0.401 -0.913 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 10.948 1.731 -1.992 0.00 0.00 +0.220 C ATOM 15 O LIG 1 11.355 1.970 -3.128 0.00 0.00 -0.275 OA BRANCH 14 16 ATOM 16 C LIG 1 11.608 2.354 -0.730 0.00 0.00 +0.053 C ATOM 17 C LIG 1 12.925 3.081 -1.124 0.00 0.00 +0.020 C ATOM 18 C LIG 1 12.734 4.411 -1.867 0.00 0.00 +0.045 C ATOM 19 C LIG 1 11.796 5.364 -1.127 0.00 0.00 +0.174 C ATOM 20 C LIG 1 10.457 4.663 -0.873 0.00 0.00 +0.045 C ATOM 21 C LIG 1 10.623 3.363 -0.084 0.00 0.00 +0.020 C BRANCH 16 22 ATOM 22 C LIG 1 11.928 1.272 0.342 0.00 0.00 +0.071 C BRANCH 22 23 ATOM 23 C LIG 1 12.474 -0.035 -0.173 0.00 0.00 +0.044 A ATOM 24 N LIG 1 11.560 -1.021 -0.344 0.00 0.00 -0.237 NA ATOM 25 C LIG 1 11.952 -2.232 -0.805 0.00 0.00 +0.125 A ATOM 26 C LIG 1 13.283 -2.459 -1.119 0.00 0.00 +0.044 A ATOM 27 C LIG 1 14.225 -1.444 -0.933 0.00 0.00 +0.005 A ATOM 28 C LIG 1 13.818 -0.209 -0.452 0.00 0.00 +0.023 A BRANCH 25 29 ATOM 29 N LIG 1 10.917 -3.150 -0.935 0.00 0.00 -0.279 N ATOM 30 H LIG 1 10.031 -2.676 -0.738 0.00 0.00 +0.155 HD BRANCH 29 31 ATOM 31 C LIG 1 10.840 -4.495 -1.030 0.00 0.00 +0.163 A ATOM 32 S LIG 1 12.161 -5.608 -1.118 0.00 0.00 -0.061 S ATOM 33 C LIG 1 11.080 -6.927 -1.196 0.00 0.00 +0.068 A ATOM 34 C LIG 1 9.791 -6.463 -1.119 0.00 0.00 +0.120 A ATOM 35 N LIG 1 9.663 -5.093 -1.032 0.00 0.00 -0.233 NA ENDBRANCH 29 31 ENDBRANCH 25 29 ENDBRANCH 22 23 ENDBRANCH 16 22 BRANCH 19 36 ATOM 36 O LIG 1 12.340 5.712 0.156 0.00 0.00 -0.486 OA BRANCH 36 37 ATOM 37 C LIG 1 13.269 6.710 0.263 0.00 0.00 +0.157 A ATOM 38 C LIG 1 13.764 7.538 -0.748 0.00 0.00 +0.183 A ATOM 39 F LIG 1 13.351 7.408 -2.018 0.00 0.00 -0.200 F ATOM 40 C LIG 1 14.713 8.521 -0.450 0.00 0.00 +0.080 A ATOM 41 CL LIG 1 15.317 9.553 -1.690 0.00 0.00 -0.080 Cl ATOM 42 C LIG 1 15.184 8.683 0.852 0.00 0.00 +0.023 A ATOM 43 C LIG 1 14.703 7.856 1.864 0.00 0.00 +0.005 A ATOM 44 C LIG 1 13.748 6.882 1.570 0.00 0.00 +0.049 A ENDBRANCH 36 37 ENDBRANCH 19 36 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 45 ATOM 45 C LIG 1 6.281 -4.093 -1.016 0.00 0.00 +0.067 C BRANCH 45 46 ATOM 46 C LIG 1 6.104 -5.095 0.102 0.00 0.00 -0.045 A ATOM 47 C LIG 1 5.089 -6.055 0.046 0.00 0.00 +0.006 A ATOM 48 C LIG 1 4.907 -6.949 1.106 0.00 0.00 +0.031 A ATOM 49 C LIG 1 5.720 -6.911 2.243 0.00 0.00 +0.100 A ATOM 50 C LIG 1 6.747 -5.954 2.286 0.00 0.00 +0.031 A ATOM 51 C LIG 1 6.935 -5.058 1.228 0.00 0.00 +0.006 A BRANCH 49 52 ATOM 52 N LIG 1 5.443 -7.854 3.251 0.00 0.00 -0.072 NA ATOM 53 N LIG 1 6.067 -7.719 4.320 0.00 0.00 -0.162 NA ATOM 54 N LIG 1 6.622 -7.609 5.310 0.00 0.00 +0.068 NA ENDBRANCH 49 52 ENDBRANCH 45 46 ENDBRANCH 5 45 ENDBRANCH 3 5 BRANCH 1 55 ATOM 55 C LIG 1 2.227 -3.065 0.655 0.00 0.00 +0.106 C BRANCH 55 56 ATOM 56 C LIG 1 1.710 -2.134 1.749 0.00 0.00 +0.047 C BRANCH 56 57 ATOM 57 C LIG 1 2.029 -0.655 1.525 0.00 0.00 +0.161 C BRANCH 57 58 ATOM 58 O LIG 1 1.739 -0.174 0.220 0.00 0.00 -0.377 OA BRANCH 58 59 ATOM 59 C LIG 1 0.363 -0.152 -0.162 0.00 0.00 +0.188 C BRANCH 59 60 ATOM 60 C LIG 1 -0.461 0.894 0.595 0.00 0.00 +0.188 C BRANCH 60 61 ATOM 61 O LIG 1 -0.916 0.422 1.867 0.00 0.00 -0.375 OA BRANCH 61 62 ATOM 62 C LIG 1 -2.085 -0.394 1.829 0.00 0.00 +0.188 C BRANCH 62 63 ATOM 63 C LIG 1 -3.359 0.414 1.575 0.00 0.00 +0.188 C BRANCH 63 64 ATOM 64 O LIG 1 -4.554 -0.308 1.878 0.00 0.00 -0.377 OA BRANCH 64 65 ATOM 65 C LIG 1 -4.827 -1.398 0.999 0.00 0.00 +0.161 C BRANCH 65 66 ATOM 66 C LIG 1 -6.215 -1.952 1.324 0.00 0.00 +0.047 C BRANCH 66 67 ATOM 67 C LIG 1 -7.341 -0.979 0.971 0.00 0.00 +0.107 C BRANCH 67 69 ATOM 68 C LIG 1 -8.071 1.354 1.514 0.00 0.00 +0.244 C ATOM 69 N LIG 1 -7.249 0.275 1.701 0.00 0.00 -0.311 N ATOM 70 H LIG 1 -6.302 0.555 1.957 0.00 0.00 +0.149 HD ATOM 71 O LIG 1 -7.695 2.505 1.698 0.00 0.00 -0.270 OA BRANCH 68 75 ATOM 72 C LIG 1 -12.175 0.871 0.441 0.00 0.00 -0.003 A ATOM 73 C LIG 1 -11.679 0.319 1.638 0.00 0.00 +0.067 A ATOM 74 C LIG 1 -10.329 0.446 1.981 0.00 0.00 +0.028 A ATOM 75 C LIG 1 -9.466 1.111 1.108 0.00 0.00 +0.038 A ATOM 76 C LIG 1 -9.931 1.643 -0.097 0.00 0.00 +0.014 A ATOM 77 C LIG 1 -11.280 1.509 -0.436 0.00 0.00 +0.010 A BRANCH 72 82 ATOM 78 C LIG 1 -15.668 -2.196 -2.175 0.00 0.00 +0.033 A ATOM 79 C LIG 1 -16.328 -1.063 -1.670 0.00 0.00 +0.070 A ATOM 80 C LIG 1 -15.658 -0.070 -0.938 0.00 0.00 +0.138 A ATOM 81 C LIG 1 -14.296 -0.159 -0.675 0.00 0.00 +0.026 A ATOM 82 C LIG 1 -13.627 0.899 0.117 0.00 0.00 +0.004 A ATOM 83 C LIG 1 -14.402 1.919 0.581 0.00 0.00 +0.026 A ATOM 84 C LIG 1 -15.842 1.955 0.299 0.00 0.00 +0.138 A ATOM 85 C LIG 1 -16.631 2.925 0.786 0.00 0.00 +0.072 A ATOM 86 C LIG 1 -16.092 4.035 1.635 0.00 0.00 +0.041 A ATOM 87 N LIG 1 -16.856 4.967 2.133 0.00 0.00 -0.377 N ATOM 88 C LIG 1 -18.347 4.934 2.008 0.00 0.00 +0.142 C ATOM 89 C LIG 1 -16.309 6.146 2.878 0.00 0.00 +0.142 C ATOM 90 C LIG 1 -14.614 4.006 1.869 0.00 0.00 +0.026 A ATOM 91 C LIG 1 -13.852 3.022 1.374 0.00 0.00 +0.014 A ATOM 92 C LIG 1 -13.617 -1.277 -1.166 0.00 0.00 +0.014 A ATOM 93 O LIG 1 -16.427 0.974 -0.486 0.00 0.00 -0.455 OA ATOM 94 C LIG 1 -14.295 -2.271 -1.889 0.00 0.00 +0.024 A BRANCH 78 96 ATOM 95 C LIG 1 -17.661 -2.932 -3.432 0.00 0.00 +0.129 C ATOM 96 N LIG 1 -16.340 -3.204 -2.871 0.00 0.00 -0.336 N ATOM 97 C LIG 1 -15.574 -4.271 -3.519 0.00 0.00 +0.129 C ENDBRANCH 78 96 ENDBRANCH 72 82 BRANCH 73 98 ATOM 98 C LIG 1 -12.562 -0.308 2.633 0.00 0.00 +0.337 C ATOM 99 O LIG 1 -12.732 0.081 3.773 0.00 0.00 -0.245 OA BRANCH 98 100 ATOM 100 O LIG 1 -13.139 -1.415 2.140 0.00 0.00 -0.477 OA ATOM 101 H LIG 1 -13.692 -1.769 2.864 0.00 0.00 +0.295 HD ENDBRANCH 98 100 ENDBRANCH 73 98 ENDBRANCH 68 75 ENDBRANCH 67 69 ENDBRANCH 66 67 ENDBRANCH 65 66 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 62 63 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 1 55 TORSDOF 34