REMARK Name = BDB065284 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.098 7.545 1.875 0.00 0.00 -0.375 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.373 7.101 0.602 0.00 0.00 +0.188 C BRANCH 2 3 ATOM 3 C LIG 1 1.852 6.701 0.688 0.00 0.00 +0.188 C BRANCH 3 4 ATOM 4 O LIG 1 2.192 5.783 1.730 0.00 0.00 -0.375 OA BRANCH 4 5 ATOM 5 C LIG 1 1.382 4.615 1.782 0.00 0.00 +0.188 C BRANCH 5 6 ATOM 6 C LIG 1 1.892 3.692 2.890 0.00 0.00 +0.188 C BRANCH 6 7 ATOM 7 O LIG 1 0.956 2.652 3.174 0.00 0.00 -0.375 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.043 3.067 4.117 0.00 0.00 +0.188 C BRANCH 8 9 ATOM 9 C LIG 1 -1.264 2.156 4.006 0.00 0.00 +0.188 C BRANCH 9 10 ATOM 10 O LIG 1 -2.005 2.515 2.838 0.00 0.00 -0.375 OA BRANCH 10 11 ATOM 11 C LIG 1 -3.347 2.046 2.837 0.00 0.00 +0.188 C BRANCH 11 12 ATOM 12 C LIG 1 -3.483 0.534 2.680 0.00 0.00 +0.188 C BRANCH 12 13 ATOM 13 O LIG 1 -4.872 0.212 2.607 0.00 0.00 -0.375 OA BRANCH 13 14 ATOM 14 C LIG 1 -5.135 -1.162 2.308 0.00 0.00 +0.188 C BRANCH 14 15 ATOM 15 C LIG 1 -4.790 -1.531 0.858 0.00 0.00 +0.188 C BRANCH 15 16 ATOM 16 O LIG 1 -3.554 -2.252 0.806 0.00 0.00 -0.375 OA BRANCH 16 17 ATOM 17 C LIG 1 -3.720 -3.670 0.953 0.00 0.00 +0.188 C BRANCH 17 18 ATOM 18 C LIG 1 -3.809 -4.343 -0.422 0.00 0.00 +0.188 C BRANCH 18 19 ATOM 19 O LIG 1 -2.494 -4.494 -0.973 0.00 0.00 -0.376 OA BRANCH 19 20 ATOM 20 C LIG 1 -2.541 -4.956 -2.321 0.00 0.00 +0.178 C BRANCH 20 21 ATOM 21 C LIG 1 -1.115 -5.139 -2.836 0.00 0.00 +0.132 C BRANCH 21 22 ATOM 22 N LIG 1 -1.072 -5.670 -4.189 0.00 0.00 -0.309 N ATOM 23 H LIG 1 -1.919 -5.626 -4.748 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 0.026 -5.848 -4.994 0.00 0.00 +0.244 C ATOM 25 O LIG 1 -0.130 -6.072 -6.194 0.00 0.00 -0.270 OA BRANCH 24 26 ATOM 26 C LIG 1 1.391 -5.766 -4.435 0.00 0.00 +0.039 A ATOM 27 C LIG 1 1.763 -6.530 -3.321 0.00 0.00 +0.041 A ATOM 28 C LIG 1 3.095 -6.431 -2.846 0.00 0.00 +0.079 A ATOM 29 C LIG 1 4.050 -5.650 -3.506 0.00 0.00 +0.028 A ATOM 30 C LIG 1 5.270 -5.852 -2.787 0.00 0.00 +0.101 A ATOM 31 N LIG 1 5.074 -6.681 -1.758 0.00 0.00 -0.163 NA ATOM 32 C LIG 1 3.650 -4.897 -4.633 0.00 0.00 +0.013 A ATOM 33 N LIG 1 3.758 -6.985 -1.760 0.00 0.00 -0.195 N ATOM 34 C LIG 1 3.244 -7.715 -0.659 0.00 0.00 +0.281 C ATOM 35 O LIG 1 4.015 -8.161 0.194 0.00 0.00 -0.265 OA ATOM 36 C LIG 1 2.325 -4.965 -5.090 0.00 0.00 +0.014 A BRANCH 34 37 ATOM 37 C LIG 1 1.815 -7.965 -0.408 0.00 0.00 +0.071 A ATOM 38 C LIG 1 1.052 -7.024 0.318 0.00 0.00 +0.069 A ATOM 39 C LIG 1 -0.307 -7.303 0.554 0.00 0.00 +0.013 A ATOM 40 C LIG 1 -0.884 -8.492 0.098 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -0.111 -9.421 -0.595 0.00 0.00 +0.021 A ATOM 42 C LIG 1 1.237 -9.165 -0.848 0.00 0.00 +0.054 A ATOM 43 CL LIG 1 2.132 -10.341 -1.740 0.00 0.00 -0.083 Cl BRANCH 38 44 ATOM 44 C LIG 1 1.653 -5.724 0.800 0.00 0.00 +0.418 C ATOM 45 F LIG 1 1.986 -4.919 -0.249 0.00 0.00 -0.166 F ATOM 46 F LIG 1 0.798 -4.995 1.568 0.00 0.00 -0.166 F ATOM 47 F LIG 1 2.777 -5.882 1.538 0.00 0.00 -0.166 F ENDBRANCH 38 44 ENDBRANCH 34 37 BRANCH 30 48 ATOM 48 C LIG 1 6.603 -5.271 -3.001 0.00 0.00 +0.003 A ATOM 49 C LIG 1 7.445 -5.057 -1.892 0.00 0.00 +0.011 A ATOM 50 C LIG 1 8.692 -4.440 -2.041 0.00 0.00 +0.015 A ATOM 51 C LIG 1 9.121 -4.033 -3.311 0.00 0.00 +0.059 A ATOM 52 C LIG 1 8.311 -4.284 -4.425 0.00 0.00 +0.015 A ATOM 53 C LIG 1 7.062 -4.902 -4.273 0.00 0.00 +0.011 A BRANCH 51 54 ATOM 54 C LIG 1 10.407 -3.325 -3.509 0.00 0.00 +0.337 C ATOM 55 O LIG 1 10.815 -2.852 -4.554 0.00 0.00 -0.245 OA BRANCH 54 56 ATOM 56 O LIG 1 11.110 -3.204 -2.367 0.00 0.00 -0.477 OA ATOM 57 H LIG 1 11.895 -2.677 -2.632 0.00 0.00 +0.295 HD ENDBRANCH 54 56 ENDBRANCH 51 54 ENDBRANCH 30 48 ENDBRANCH 24 26 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 58 ATOM 58 C LIG 1 -1.492 7.870 1.845 0.00 0.00 +0.188 C BRANCH 58 59 ATOM 59 C LIG 1 -2.013 8.038 3.274 0.00 0.00 +0.188 C BRANCH 59 60 ATOM 60 O LIG 1 -2.282 6.751 3.843 0.00 0.00 -0.375 OA BRANCH 60 61 ATOM 61 C LIG 1 -2.736 6.851 5.191 0.00 0.00 +0.188 C BRANCH 61 62 ATOM 62 C LIG 1 -3.119 5.462 5.703 0.00 0.00 +0.188 C BRANCH 62 63 ATOM 63 O LIG 1 -3.480 5.542 7.078 0.00 0.00 -0.375 OA BRANCH 63 64 ATOM 64 C LIG 1 -3.639 4.269 7.719 0.00 0.00 +0.188 C BRANCH 64 65 ATOM 65 C LIG 1 -4.796 3.417 7.178 0.00 0.00 +0.188 C BRANCH 65 66 ATOM 66 O LIG 1 -6.026 4.117 7.333 0.00 0.00 -0.375 OA BRANCH 66 67 ATOM 67 C LIG 1 -7.194 3.361 6.991 0.00 0.00 +0.188 C BRANCH 67 68 ATOM 68 C LIG 1 -7.229 2.837 5.549 0.00 0.00 +0.188 C BRANCH 68 69 ATOM 69 O LIG 1 -7.010 3.906 4.629 0.00 0.00 -0.375 OA BRANCH 69 70 ATOM 70 C LIG 1 -6.980 3.458 3.275 0.00 0.00 +0.188 C BRANCH 70 71 ATOM 71 C LIG 1 -6.283 4.506 2.414 0.00 0.00 +0.188 C BRANCH 71 72 ATOM 72 O LIG 1 -6.076 3.978 1.104 0.00 0.00 -0.375 OA BRANCH 72 73 ATOM 73 C LIG 1 -5.293 4.862 0.301 0.00 0.00 +0.188 C BRANCH 73 74 ATOM 74 C LIG 1 -4.907 4.148 -0.993 0.00 0.00 +0.188 C BRANCH 74 75 ATOM 75 O LIG 1 -4.188 5.044 -1.840 0.00 0.00 -0.375 OA BRANCH 75 76 ATOM 76 C LIG 1 -3.779 4.404 -3.057 0.00 0.00 +0.188 C BRANCH 76 77 ATOM 77 C LIG 1 -3.276 5.457 -4.047 0.00 0.00 +0.188 C BRANCH 77 78 ATOM 78 O LIG 1 -1.997 6.017 -3.736 0.00 0.00 -0.375 OA BRANCH 78 79 ATOM 79 C LIG 1 -0.863 5.160 -3.901 0.00 0.00 +0.188 C BRANCH 79 80 ATOM 80 C LIG 1 -0.694 4.620 -5.325 0.00 0.00 +0.188 C BRANCH 80 81 ATOM 81 O LIG 1 -1.179 3.277 -5.374 0.00 0.00 -0.376 OA BRANCH 81 82 ATOM 82 C LIG 1 -1.840 2.938 -6.598 0.00 0.00 +0.178 C BRANCH 82 83 ATOM 83 C LIG 1 -1.416 1.540 -7.052 0.00 0.00 +0.132 C BRANCH 83 85 ATOM 84 C LIG 1 -2.555 -0.018 -5.504 0.00 0.00 +0.213 C ATOM 85 N LIG 1 -1.401 0.542 -6.004 0.00 0.00 -0.313 N ATOM 86 H LIG 1 -0.606 0.572 -5.382 0.00 0.00 +0.149 HD ATOM 87 O LIG 1 -3.674 0.315 -5.881 0.00 0.00 -0.276 OA BRANCH 84 88 ATOM 88 C LIG 1 -2.330 -1.078 -4.446 0.00 0.00 +0.096 C BRANCH 88 89 ATOM 89 C LIG 1 -2.352 -0.545 -3.013 0.00 0.00 +0.013 C BRANCH 89 91 ATOM 90 C LIG 1 -1.656 1.121 -1.301 0.00 0.00 +0.008 C ATOM 91 C LIG 1 -1.151 0.310 -2.508 0.00 0.00 -0.010 C BRANCH 91 92 ATOM 92 C LIG 1 0.112 -0.541 -2.136 0.00 0.00 -0.002 C ATOM 93 C LIG 1 1.353 0.156 -1.470 0.00 0.00 -0.026 C ATOM 94 C LIG 1 2.424 -0.951 -1.675 0.00 0.00 -0.001 C ATOM 95 C LIG 1 3.832 -0.546 -1.224 0.00 0.00 +0.000 C ATOM 96 C LIG 1 3.826 -0.185 0.288 0.00 0.00 +0.003 C ATOM 97 C LIG 1 2.653 0.762 0.651 0.00 0.00 +0.005 C ATOM 98 C LIG 1 5.256 0.314 0.770 0.00 0.00 -0.008 C ATOM 99 C LIG 1 6.394 -0.467 0.093 0.00 0.00 -0.065 C ATOM 100 C LIG 1 7.795 -0.205 0.607 0.00 0.00 +0.062 C ATOM 101 C LIG 1 7.901 -0.345 2.130 0.00 0.00 +0.119 C ATOM 102 C LIG 1 6.782 0.399 2.859 0.00 0.00 +0.032 C ATOM 103 C LIG 1 6.187 -1.357 -0.893 0.00 0.00 -0.027 C ATOM 104 C LIG 1 5.432 1.829 0.467 0.00 0.00 +0.016 C ATOM 105 C LIG 1 5.394 0.070 2.300 0.00 0.00 +0.014 C ATOM 106 C LIG 1 4.848 -1.664 -1.491 0.00 0.00 +0.031 C ATOM 107 C LIG 1 2.255 -1.356 -3.127 0.00 0.00 +0.004 C ATOM 108 C LIG 1 1.687 1.481 -2.201 0.00 0.00 +0.012 C ATOM 109 C LIG 1 1.285 0.368 0.057 0.00 0.00 +0.007 C ATOM 110 C LIG 1 0.746 -1.256 -3.363 0.00 0.00 +0.004 C BRANCH 101 111 ATOM 111 O LIG 1 9.154 0.207 2.552 0.00 0.00 -0.391 OA ATOM 112 H LIG 1 9.306 -0.066 3.473 0.00 0.00 +0.210 HD ENDBRANCH 101 111 ENDBRANCH 91 92 ENDBRANCH 89 91 ENDBRANCH 88 89 ENDBRANCH 84 88 ENDBRANCH 83 85 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 68 69 ENDBRANCH 67 68 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 1 58 TORSDOF 59