REMARK Name = BDB058269 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.300 -1.567 1.466 0.00 0.00 -0.171 NA ATOM 2 S LIG 1 -1.347 -2.529 2.507 0.00 0.00 +0.032 S ATOM 3 O LIG 1 -2.157 -3.635 2.970 0.00 0.00 -0.158 OA ATOM 4 O LIG 1 -0.049 -2.743 1.907 0.00 0.00 -0.158 OA ATOM 5 C LIG 1 -1.151 -1.411 3.889 0.00 0.00 +0.185 C ATOM 6 C LIG 1 -0.269 -0.195 3.615 0.00 0.00 +0.024 C ATOM 7 C LIG 1 1.222 -0.482 3.834 0.00 0.00 +0.006 C ATOM 8 C LIG 1 2.048 0.811 3.900 0.00 0.00 +0.027 C ATOM 9 C LIG 1 3.463 0.534 4.333 0.00 0.00 -0.031 C ATOM 10 C LIG 1 4.599 1.028 3.817 0.00 0.00 -0.029 C ATOM 11 C LIG 1 4.747 2.009 2.686 0.00 0.00 +0.051 C ATOM 12 C LIG 1 5.471 1.381 1.501 0.00 0.00 +0.189 C ATOM 13 S LIG 1 5.739 2.604 0.220 0.00 0.00 +0.033 S ATOM 14 O LIG 1 4.490 3.013 -0.386 0.00 0.00 -0.158 OA ATOM 15 O LIG 1 6.645 3.591 0.771 0.00 0.00 -0.158 OA ATOM 16 N LIG 1 6.631 1.714 -0.977 0.00 0.00 -0.171 NA ATOM 17 C LIG 1 5.768 0.955 -1.962 0.00 0.00 +0.131 C ATOM 18 C LIG 1 5.340 -0.473 -1.542 0.00 0.00 +0.089 C ATOM 19 N LIG 1 4.559 -1.068 -2.648 0.00 0.00 -0.310 N ATOM 20 H LIG 1 4.986 -0.948 -3.560 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 3.196 -1.004 -2.769 0.00 0.00 +0.229 C ATOM 22 O LIG 1 2.725 -0.697 -3.866 0.00 0.00 -0.274 OA ATOM 23 C LIG 1 2.316 -1.381 -1.587 0.00 0.00 +0.204 C ATOM 24 N LIG 1 1.122 -0.523 -1.392 0.00 0.00 -0.171 NA ATOM 25 C LIG 1 0.032 -0.580 -2.410 0.00 0.00 +0.132 C ATOM 26 C LIG 1 -0.448 -2.002 -2.783 0.00 0.00 +0.093 C ATOM 27 N LIG 1 -0.777 -2.933 -1.686 0.00 0.00 -0.310 N ATOM 28 H LIG 1 -0.808 -3.902 -1.982 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 -1.684 -2.782 -0.673 0.00 0.00 +0.229 C ATOM 30 O LIG 1 -2.396 -3.753 -0.404 0.00 0.00 -0.274 OA ATOM 31 C LIG 1 -1.783 -1.464 0.074 0.00 0.00 +0.204 C ENDROOT BRANCH 24 32 ATOM 32 S LIG 1 1.364 0.966 -0.621 0.00 0.00 +0.029 S ATOM 33 O LIG 1 2.529 0.830 0.226 0.00 0.00 -0.158 OA ATOM 34 O LIG 1 0.091 1.384 -0.073 0.00 0.00 -0.158 OA ATOM 35 C LIG 1 1.755 2.076 -1.960 0.00 0.00 +0.215 C ENDBRANCH 24 32 BRANCH 26 36 ATOM 36 C LIG 1 -1.545 -1.974 -3.878 0.00 0.00 +0.060 C BRANCH 36 37 ATOM 37 C LIG 1 -2.805 -1.241 -3.535 0.00 0.00 -0.021 A ATOM 38 C LIG 1 -3.140 0.112 -3.875 0.00 0.00 +0.003 A ATOM 39 C LIG 1 -4.423 0.360 -3.390 0.00 0.00 +0.047 A ATOM 40 C LIG 1 -5.082 1.582 -3.570 0.00 0.00 +0.026 A ATOM 41 C LIG 1 -4.398 2.594 -4.250 0.00 0.00 +0.002 A ATOM 42 C LIG 1 -3.110 2.384 -4.734 0.00 0.00 +0.001 A ATOM 43 N LIG 1 -4.846 -0.781 -2.753 0.00 0.00 -0.360 N ATOM 44 H LIG 1 -5.719 -0.871 -2.240 0.00 0.00 +0.165 HD ATOM 45 C LIG 1 -2.473 1.150 -4.561 0.00 0.00 +0.010 A ATOM 46 C LIG 1 -3.897 -1.761 -2.869 0.00 0.00 +0.087 A ENDBRANCH 36 37 ENDBRANCH 26 36 BRANCH 18 47 ATOM 47 C LIG 1 6.562 -1.351 -1.227 0.00 0.00 +0.023 C BRANCH 47 48 ATOM 48 C LIG 1 6.162 -2.744 -0.726 0.00 0.00 +0.003 C BRANCH 48 49 ATOM 49 C LIG 1 7.394 -3.567 -0.343 0.00 0.00 +0.015 C BRANCH 49 50 ATOM 50 C LIG 1 7.057 -4.991 0.105 0.00 0.00 +0.077 C BRANCH 50 51 ATOM 51 N LIG 1 6.213 -4.997 1.290 0.00 0.00 -0.330 NA ATOM 52 H LIG 1 6.705 -4.546 2.063 0.00 0.00 +0.118 HD ATOM 53 H LIG 1 6.043 -5.957 1.586 0.00 0.00 +0.118 HD ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 18 47 BRANCH 1 54 ATOM 54 C LIG 1 -3.771 -1.712 1.611 0.00 0.00 +0.131 C BRANCH 54 55 ATOM 55 C LIG 1 -4.559 -0.443 1.201 0.00 0.00 +0.089 C BRANCH 55 57 ATOM 56 C LIG 1 -6.925 -0.909 0.520 0.00 0.00 +0.229 C ATOM 57 N LIG 1 -5.985 -0.628 1.494 0.00 0.00 -0.310 N ATOM 58 H LIG 1 -6.256 -0.707 2.469 0.00 0.00 +0.149 HD ATOM 59 O LIG 1 -6.649 -0.981 -0.675 0.00 0.00 -0.274 OA BRANCH 56 60 ATOM 60 C LIG 1 -8.330 -1.085 1.071 0.00 0.00 +0.204 C BRANCH 60 61 ATOM 61 N LIG 1 -9.432 -1.110 0.086 0.00 0.00 -0.171 NA BRANCH 61 62 ATOM 62 S LIG 1 -9.796 -2.576 -0.657 0.00 0.00 +0.029 S ATOM 63 O LIG 1 -11.089 -2.428 -1.292 0.00 0.00 -0.158 OA ATOM 64 O LIG 1 -9.583 -3.628 0.314 0.00 0.00 -0.158 OA ATOM 65 C LIG 1 -8.581 -2.763 -1.948 0.00 0.00 +0.215 C ENDBRANCH 61 62 BRANCH 61 66 ATOM 66 C LIG 1 -9.666 0.155 -0.677 0.00 0.00 +0.132 C BRANCH 66 67 ATOM 67 C LIG 1 -10.794 1.020 -0.053 0.00 0.00 +0.093 C BRANCH 67 69 ATOM 68 C LIG 1 -12.945 0.024 -0.808 0.00 0.00 +0.229 C ATOM 69 N LIG 1 -12.004 0.227 0.169 0.00 0.00 -0.310 N ATOM 70 H LIG 1 -11.969 -0.451 0.932 0.00 0.00 +0.149 HD ATOM 71 O LIG 1 -12.957 0.655 -1.866 0.00 0.00 -0.274 OA BRANCH 68 72 ATOM 72 C LIG 1 -13.977 -1.050 -0.526 0.00 0.00 +0.205 C BRANCH 72 73 ATOM 73 N LIG 1 -14.739 -1.019 0.753 0.00 0.00 -0.166 NA BRANCH 73 74 ATOM 74 S LIG 1 -14.050 -1.901 2.045 0.00 0.00 +0.061 S ATOM 75 O LIG 1 -12.678 -1.455 2.180 0.00 0.00 -0.153 OA ATOM 76 O LIG 1 -14.962 -1.863 3.168 0.00 0.00 -0.153 OA BRANCH 74 77 ATOM 77 C LIG 1 -14.055 -3.571 1.444 0.00 0.00 +0.106 A ATOM 78 C LIG 1 -15.278 -4.181 1.139 0.00 0.00 +0.030 A ATOM 79 C LIG 1 -15.290 -5.492 0.658 0.00 0.00 +0.022 A ATOM 80 C LIG 1 -14.087 -6.180 0.488 0.00 0.00 +0.041 A ATOM 81 CL LIG 1 -14.107 -7.793 -0.111 0.00 0.00 -0.084 Cl ATOM 82 C LIG 1 -12.870 -5.573 0.804 0.00 0.00 +0.022 A ATOM 83 C LIG 1 -12.852 -4.265 1.291 0.00 0.00 +0.030 A ENDBRANCH 74 77 ENDBRANCH 73 74 BRANCH 73 84 ATOM 84 C LIG 1 -15.286 0.321 1.161 0.00 0.00 +0.132 C BRANCH 84 85 ATOM 85 C LIG 1 -16.363 0.901 0.204 0.00 0.00 +0.089 C BRANCH 85 88 ATOM 86 C LIG 1 -14.539 3.542 -1.820 0.00 0.00 +0.109 C ATOM 87 C LIG 1 -15.329 2.954 -0.683 0.00 0.00 +0.210 C ATOM 88 N LIG 1 -15.747 1.654 -0.888 0.00 0.00 -0.311 N ATOM 89 H LIG 1 -15.311 1.153 -1.654 0.00 0.00 +0.149 HD ATOM 90 O LIG 1 -15.580 3.590 0.337 0.00 0.00 -0.276 OA ENDBRANCH 85 88 BRANCH 85 91 ATOM 91 C LIG 1 -17.361 -0.158 -0.302 0.00 0.00 +0.026 C BRANCH 91 92 ATOM 92 C LIG 1 -18.742 0.399 -0.717 0.00 0.00 -0.015 C ATOM 93 C LIG 1 -18.680 1.358 -1.907 0.00 0.00 +0.007 C ATOM 94 C LIG 1 -19.683 -0.764 -1.050 0.00 0.00 +0.007 C ENDBRANCH 91 92 ENDBRANCH 85 91 ENDBRANCH 84 85 ENDBRANCH 73 84 ENDBRANCH 72 73 ENDBRANCH 68 72 ENDBRANCH 67 69 BRANCH 67 95 ATOM 95 C LIG 1 -10.338 1.702 1.250 0.00 0.00 +0.058 C BRANCH 95 96 ATOM 96 C LIG 1 -11.216 2.868 1.643 0.00 0.00 -0.046 A ATOM 97 C LIG 1 -11.010 4.133 1.072 0.00 0.00 +0.004 A ATOM 98 C LIG 1 -11.831 5.206 1.421 0.00 0.00 +0.000 A ATOM 99 C LIG 1 -12.864 5.024 2.338 0.00 0.00 +0.000 A ATOM 100 C LIG 1 -13.075 3.771 2.911 0.00 0.00 +0.000 A ATOM 101 C LIG 1 -12.255 2.697 2.566 0.00 0.00 +0.004 A ENDBRANCH 95 96 ENDBRANCH 67 95 ENDBRANCH 66 67 ENDBRANCH 61 66 ENDBRANCH 60 61 ENDBRANCH 56 60 ENDBRANCH 55 57 BRANCH 55 102 ATOM 102 C LIG 1 -4.042 0.824 1.913 0.00 0.00 +0.035 C BRANCH 102 103 ATOM 103 C LIG 1 -4.851 2.085 1.596 0.00 0.00 +0.122 C BRANCH 103 104 ATOM 104 C LIG 1 -4.987 2.341 0.121 0.00 0.00 +0.305 C ATOM 105 O LIG 1 -6.040 2.464 -0.486 0.00 0.00 -0.251 OA BRANCH 104 106 ATOM 106 O LIG 1 -3.791 2.446 -0.490 0.00 0.00 -0.481 OA ATOM 107 H LIG 1 -3.976 2.567 -1.446 0.00 0.00 +0.295 HD ENDBRANCH 104 106 ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 55 102 ENDBRANCH 54 55 ENDBRANCH 1 54 BRANCH 16 108 ATOM 108 C LIG 1 7.564 2.625 -1.750 0.00 0.00 +0.204 C BRANCH 108 109 ATOM 109 C LIG 1 8.838 3.094 -1.067 0.00 0.00 +0.229 C ATOM 110 N LIG 1 9.277 2.326 -0.011 0.00 0.00 -0.310 N ATOM 111 H LIG 1 8.609 1.663 0.373 0.00 0.00 +0.149 HD ATOM 112 O LIG 1 9.478 4.050 -1.503 0.00 0.00 -0.274 OA BRANCH 110 113 ATOM 113 C LIG 1 10.386 2.779 0.838 0.00 0.00 +0.089 C BRANCH 113 114 ATOM 114 C LIG 1 9.928 3.907 1.793 0.00 0.00 +0.026 C BRANCH 114 115 ATOM 115 C LIG 1 10.951 5.033 2.065 0.00 0.00 -0.015 C ATOM 116 C LIG 1 11.230 5.873 0.814 0.00 0.00 +0.007 C ATOM 117 C LIG 1 12.264 4.543 2.668 0.00 0.00 +0.007 C ENDBRANCH 114 115 ENDBRANCH 113 114 BRANCH 113 118 ATOM 118 C LIG 1 10.982 1.587 1.623 0.00 0.00 +0.131 C BRANCH 118 119 ATOM 119 N LIG 1 11.741 0.698 0.685 0.00 0.00 -0.171 NA BRANCH 119 120 ATOM 120 S LIG 1 11.343 -0.945 0.736 0.00 0.00 +0.033 S ATOM 121 O LIG 1 12.252 -1.615 1.631 0.00 0.00 -0.158 OA ATOM 122 O LIG 1 9.906 -1.037 0.896 0.00 0.00 -0.158 OA BRANCH 120 123 ATOM 123 C LIG 1 11.707 -1.467 -0.943 0.00 0.00 +0.188 C BRANCH 123 124 ATOM 124 C LIG 1 11.288 -2.922 -1.216 0.00 0.00 +0.005 C ATOM 125 C LIG 1 12.259 -3.933 -0.600 0.00 0.00 +0.009 C ATOM 126 C LIG 1 11.194 -3.158 -2.725 0.00 0.00 +0.009 C ENDBRANCH 123 124 ENDBRANCH 120 123 ENDBRANCH 119 120 BRANCH 119 127 ATOM 127 C LIG 1 13.170 1.070 0.553 0.00 0.00 +0.204 C BRANCH 127 128 ATOM 128 C LIG 1 14.066 0.945 1.779 0.00 0.00 +0.229 C ATOM 129 N LIG 1 15.402 1.218 1.637 0.00 0.00 -0.310 N ATOM 130 H LIG 1 15.925 1.076 2.498 0.00 0.00 +0.149 HD ATOM 131 O LIG 1 13.657 0.642 2.899 0.00 0.00 -0.274 OA BRANCH 129 132 ATOM 132 C LIG 1 16.113 1.823 0.506 0.00 0.00 +0.086 C ATOM 133 C LIG 1 17.262 2.679 1.038 0.00 0.00 +0.029 C BRANCH 132 134 ATOM 134 C LIG 1 16.565 0.794 -0.563 0.00 0.00 +0.131 C BRANCH 134 135 ATOM 135 N LIG 1 17.439 -0.267 -0.028 0.00 0.00 -0.171 NA BRANCH 135 136 ATOM 136 S LIG 1 19.103 -0.211 -0.250 0.00 0.00 +0.029 S ATOM 137 O LIG 1 19.726 -0.932 0.837 0.00 0.00 -0.158 OA ATOM 138 O LIG 1 19.457 1.158 -0.557 0.00 0.00 -0.158 OA ATOM 139 C LIG 1 19.353 -1.151 -1.741 0.00 0.00 +0.215 C ENDBRANCH 135 136 BRANCH 135 140 ATOM 140 C LIG 1 16.808 -1.492 0.515 0.00 0.00 +0.204 C BRANCH 140 141 ATOM 141 C LIG 1 16.645 -2.634 -0.475 0.00 0.00 +0.226 C ATOM 142 O LIG 1 16.800 -3.816 -0.186 0.00 0.00 -0.275 OA ATOM 143 N LIG 1 16.235 -2.301 -1.737 0.00 0.00 -0.328 N ATOM 144 H LIG 1 16.210 -3.074 -2.394 0.00 0.00 +0.145 HD ATOM 145 H LIG 1 16.424 -1.385 -2.115 0.00 0.00 +0.145 HD ENDBRANCH 140 141 ENDBRANCH 135 140 ENDBRANCH 134 135 ENDBRANCH 132 134 ENDBRANCH 129 132 ENDBRANCH 127 128 ENDBRANCH 119 127 ENDBRANCH 118 119 ENDBRANCH 113 118 ENDBRANCH 110 113 ENDBRANCH 108 109 ENDBRANCH 16 108 TORSDOF 50