REMARK Name = BDB058273 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.347 -2.614 -2.632 0.00 0.00 +0.093 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.321 -1.181 -2.122 0.00 0.00 +0.229 C ATOM 3 N LIG 1 -2.450 -1.455 -2.835 0.00 0.00 -0.310 N ATOM 4 H LIG 1 -2.241 -1.325 -3.823 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.358 -0.774 -2.778 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -1.313 -1.347 -0.606 0.00 0.00 +0.205 C BRANCH 6 7 ATOM 7 N LIG 1 0.085 -1.372 -0.067 0.00 0.00 -0.166 NA BRANCH 7 8 ATOM 8 S LIG 1 0.420 -2.539 1.130 0.00 0.00 +0.061 S ATOM 9 O LIG 1 1.860 -2.611 1.279 0.00 0.00 -0.153 OA ATOM 10 O LIG 1 -0.427 -2.226 2.264 0.00 0.00 -0.153 OA BRANCH 8 11 ATOM 11 C LIG 1 -0.104 -4.110 0.487 0.00 0.00 +0.106 A ATOM 12 C LIG 1 0.658 -4.742 -0.492 0.00 0.00 +0.030 A ATOM 13 C LIG 1 0.304 -6.018 -0.943 0.00 0.00 +0.022 A ATOM 14 C LIG 1 -0.817 -6.654 -0.409 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -1.262 -8.214 -0.980 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -1.565 -6.040 0.593 0.00 0.00 +0.022 A ATOM 17 C LIG 1 -1.212 -4.765 1.048 0.00 0.00 +0.030 A ENDBRANCH 8 11 ENDBRANCH 7 8 BRANCH 7 18 ATOM 18 C LIG 1 0.569 0.006 0.358 0.00 0.00 +0.132 C BRANCH 18 19 ATOM 19 C LIG 1 1.336 0.747 -0.764 0.00 0.00 +0.089 C BRANCH 19 21 ATOM 20 C LIG 1 0.755 2.055 -2.797 0.00 0.00 +0.229 C ATOM 21 N LIG 1 0.475 1.686 -1.492 0.00 0.00 -0.310 N ATOM 22 H LIG 1 -0.030 2.393 -0.964 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 1.674 1.589 -3.462 0.00 0.00 -0.274 OA BRANCH 20 24 ATOM 24 C LIG 1 -0.174 3.137 -3.338 0.00 0.00 +0.204 C BRANCH 24 25 ATOM 25 N LIG 1 -0.283 4.247 -2.330 0.00 0.00 -0.171 NA BRANCH 25 26 ATOM 26 S LIG 1 0.825 5.532 -2.572 0.00 0.00 +0.029 S ATOM 27 O LIG 1 0.901 6.275 -1.335 0.00 0.00 -0.158 OA ATOM 28 O LIG 1 0.421 6.182 -3.800 0.00 0.00 -0.158 OA ATOM 29 C LIG 1 2.408 4.747 -2.835 0.00 0.00 +0.215 C ENDBRANCH 25 26 BRANCH 25 30 ATOM 30 C LIG 1 -1.724 4.708 -2.222 0.00 0.00 +0.132 C BRANCH 30 31 ATOM 31 C LIG 1 -2.082 5.504 -0.939 0.00 0.00 +0.093 C BRANCH 31 33 ATOM 32 C LIG 1 -1.602 4.415 1.282 0.00 0.00 +0.229 C ATOM 33 N LIG 1 -1.218 5.139 0.187 0.00 0.00 -0.310 N ATOM 34 H LIG 1 -0.513 5.839 0.413 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 -1.217 4.790 2.391 0.00 0.00 -0.274 OA BRANCH 32 36 ATOM 36 C LIG 1 -2.422 3.143 1.039 0.00 0.00 +0.204 C BRANCH 36 37 ATOM 37 N LIG 1 -3.031 2.575 2.265 0.00 0.00 -0.171 NA BRANCH 37 38 ATOM 38 S LIG 1 -1.949 1.931 3.410 0.00 0.00 +0.029 S ATOM 39 O LIG 1 -2.302 2.446 4.706 0.00 0.00 -0.158 OA ATOM 40 O LIG 1 -0.610 2.031 2.869 0.00 0.00 -0.158 OA ATOM 41 C LIG 1 -2.336 0.186 3.414 0.00 0.00 +0.215 C ENDBRANCH 37 38 BRANCH 37 42 ATOM 42 C LIG 1 -4.391 1.985 2.178 0.00 0.00 +0.131 C BRANCH 42 43 ATOM 43 C LIG 1 -5.482 2.868 1.524 0.00 0.00 +0.089 C BRANCH 43 46 ATOM 44 C LIG 1 -7.674 1.366 3.203 0.00 0.00 +0.109 C ATOM 45 C LIG 1 -7.487 1.239 1.718 0.00 0.00 +0.210 C ATOM 46 N LIG 1 -6.600 2.034 1.055 0.00 0.00 -0.311 N ATOM 47 H LIG 1 -6.589 1.818 0.065 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 -8.146 0.437 1.051 0.00 0.00 -0.276 OA ENDBRANCH 43 46 BRANCH 43 49 ATOM 49 C LIG 1 -5.910 4.078 2.371 0.00 0.00 +0.026 C BRANCH 49 50 ATOM 50 C LIG 1 -6.375 5.298 1.538 0.00 0.00 -0.015 C ATOM 51 C LIG 1 -7.485 4.982 0.532 0.00 0.00 +0.007 C ATOM 52 C LIG 1 -6.839 6.415 2.479 0.00 0.00 +0.007 C ENDBRANCH 49 50 ENDBRANCH 43 49 ENDBRANCH 42 43 ENDBRANCH 37 42 ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 31 33 BRANCH 31 53 ATOM 53 C LIG 1 -2.131 7.039 -1.182 0.00 0.00 +0.058 C BRANCH 53 54 ATOM 54 C LIG 1 -2.860 7.809 -0.096 0.00 0.00 -0.046 A ATOM 55 C LIG 1 -4.167 8.269 -0.302 0.00 0.00 +0.004 A ATOM 56 C LIG 1 -4.828 8.998 0.693 0.00 0.00 +0.000 A ATOM 57 C LIG 1 -4.197 9.257 1.909 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -2.900 8.806 2.124 0.00 0.00 +0.000 A ATOM 59 C LIG 1 -2.231 8.092 1.129 0.00 0.00 +0.004 A ENDBRANCH 53 54 ENDBRANCH 31 53 ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 19 21 BRANCH 19 60 ATOM 60 C LIG 1 2.596 1.473 -0.249 0.00 0.00 +0.035 C BRANCH 60 61 ATOM 61 C LIG 1 2.325 2.606 0.733 0.00 0.00 +0.122 C BRANCH 61 62 ATOM 62 C LIG 1 3.628 3.263 1.096 0.00 0.00 +0.305 C ATOM 63 O LIG 1 4.450 2.830 1.887 0.00 0.00 -0.251 OA BRANCH 62 64 ATOM 64 O LIG 1 3.886 4.353 0.346 0.00 0.00 -0.481 OA ATOM 65 H LIG 1 4.733 4.694 0.704 0.00 0.00 +0.295 HD ENDBRANCH 62 64 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 19 60 ENDBRANCH 18 19 ENDBRANCH 7 18 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 66 ATOM 66 C LIG 1 -4.644 -2.412 -3.445 0.00 0.00 +0.060 C BRANCH 66 67 ATOM 67 C LIG 1 -5.580 -1.421 -2.802 0.00 0.00 -0.021 A ATOM 68 C LIG 1 -5.762 -0.045 -3.157 0.00 0.00 +0.003 A ATOM 69 C LIG 1 -6.775 0.468 -2.341 0.00 0.00 +0.047 A ATOM 70 C LIG 1 -7.243 1.784 -2.450 0.00 0.00 +0.026 A ATOM 71 C LIG 1 -6.646 2.612 -3.404 0.00 0.00 +0.002 A ATOM 72 C LIG 1 -5.635 2.133 -4.234 0.00 0.00 +0.001 A ATOM 73 N LIG 1 -7.190 -0.551 -1.518 0.00 0.00 -0.360 N ATOM 74 H LIG 1 -7.904 -0.457 -0.799 0.00 0.00 +0.165 HD ATOM 75 C LIG 1 -5.183 0.811 -4.119 0.00 0.00 +0.010 A ATOM 76 C LIG 1 -6.476 -1.690 -1.783 0.00 0.00 +0.087 A ENDBRANCH 66 67 ENDBRANCH 1 66 BRANCH 1 77 ATOM 77 C LIG 1 -2.615 -3.940 -3.014 0.00 0.00 +0.132 C BRANCH 77 78 ATOM 78 N LIG 1 -1.708 -3.737 -4.189 0.00 0.00 -0.171 NA BRANCH 78 79 ATOM 79 S LIG 1 -2.257 -4.279 -5.702 0.00 0.00 +0.029 S ATOM 80 O LIG 1 -3.699 -4.323 -5.629 0.00 0.00 -0.158 OA ATOM 81 O LIG 1 -1.605 -3.483 -6.713 0.00 0.00 -0.158 OA ATOM 82 C LIG 1 -1.659 -5.962 -5.797 0.00 0.00 +0.215 C ENDBRANCH 78 79 BRANCH 78 83 ATOM 83 C LIG 1 -0.264 -3.940 -3.881 0.00 0.00 +0.204 C BRANCH 83 84 ATOM 84 C LIG 1 0.781 -3.468 -4.866 0.00 0.00 +0.229 C ATOM 85 N LIG 1 0.993 -2.105 -4.866 0.00 0.00 -0.310 N ATOM 86 H LIG 1 0.507 -1.547 -4.159 0.00 0.00 +0.149 HD ATOM 87 O LIG 1 1.416 -4.274 -5.542 0.00 0.00 -0.274 OA BRANCH 85 88 ATOM 88 C LIG 1 2.165 -1.484 -5.501 0.00 0.00 +0.089 C BRANCH 88 89 ATOM 89 C LIG 1 1.701 -0.331 -6.411 0.00 0.00 +0.023 C BRANCH 89 90 ATOM 90 C LIG 1 0.969 -0.811 -7.672 0.00 0.00 +0.003 C BRANCH 90 91 ATOM 91 C LIG 1 0.435 0.352 -8.520 0.00 0.00 +0.015 C BRANCH 91 92 ATOM 92 C LIG 1 -0.742 1.065 -7.857 0.00 0.00 +0.077 C BRANCH 92 93 ATOM 93 N LIG 1 -1.202 2.182 -8.678 0.00 0.00 -0.330 NA ATOM 94 H LIG 1 -0.489 2.910 -8.698 0.00 0.00 +0.118 HD ATOM 95 H LIG 1 -2.033 2.598 -8.253 0.00 0.00 +0.118 HD ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 88 89 BRANCH 88 96 ATOM 96 C LIG 1 3.136 -0.927 -4.418 0.00 0.00 +0.131 C BRANCH 96 97 ATOM 97 N LIG 1 4.437 -1.662 -4.368 0.00 0.00 -0.171 NA BRANCH 97 98 ATOM 98 S LIG 1 5.566 -1.288 -5.590 0.00 0.00 +0.029 S ATOM 99 O LIG 1 6.756 -2.091 -5.376 0.00 0.00 -0.158 OA ATOM 100 O LIG 1 4.883 -1.270 -6.866 0.00 0.00 -0.158 OA ATOM 101 C LIG 1 6.024 0.406 -5.219 0.00 0.00 +0.215 C ENDBRANCH 97 98 BRANCH 97 102 ATOM 102 C LIG 1 5.021 -1.829 -3.007 0.00 0.00 +0.204 C BRANCH 102 103 ATOM 103 C LIG 1 4.107 -2.394 -1.931 0.00 0.00 +0.229 C ATOM 104 N LIG 1 4.268 -1.940 -0.643 0.00 0.00 -0.310 N ATOM 105 H LIG 1 3.429 -2.228 -0.132 0.00 0.00 +0.149 HD ATOM 106 O LIG 1 3.170 -3.161 -2.163 0.00 0.00 -0.274 OA BRANCH 104 107 ATOM 107 C LIG 1 5.434 -2.166 0.256 0.00 0.00 +0.089 C BRANCH 107 108 ATOM 108 C LIG 1 6.843 -2.112 -0.374 0.00 0.00 +0.026 C BRANCH 108 109 ATOM 109 C LIG 1 7.339 -3.465 -0.930 0.00 0.00 -0.015 C ATOM 110 C LIG 1 7.758 -4.412 0.198 0.00 0.00 +0.007 C ATOM 111 C LIG 1 8.523 -3.251 -1.875 0.00 0.00 +0.007 C ENDBRANCH 108 109 ENDBRANCH 107 108 BRANCH 107 112 ATOM 112 C LIG 1 5.344 -1.154 1.432 0.00 0.00 +0.131 C BRANCH 112 113 ATOM 113 N LIG 1 5.672 -1.788 2.735 0.00 0.00 -0.171 NA BRANCH 113 114 ATOM 114 S LIG 1 6.777 -0.998 3.742 0.00 0.00 +0.033 S ATOM 115 O LIG 1 7.971 -0.787 2.953 0.00 0.00 -0.158 OA ATOM 116 O LIG 1 6.826 -1.736 4.986 0.00 0.00 -0.158 OA BRANCH 114 117 ATOM 117 C LIG 1 6.012 0.597 4.074 0.00 0.00 +0.188 C BRANCH 117 118 ATOM 118 C LIG 1 6.938 1.541 4.859 0.00 0.00 +0.005 C ATOM 119 C LIG 1 6.098 2.489 5.726 0.00 0.00 +0.009 C ATOM 120 C LIG 1 7.824 2.367 3.923 0.00 0.00 +0.009 C ENDBRANCH 117 118 ENDBRANCH 114 117 ENDBRANCH 113 114 BRANCH 113 121 ATOM 121 C LIG 1 4.556 -2.514 3.395 0.00 0.00 +0.204 C BRANCH 121 122 ATOM 122 C LIG 1 3.514 -1.632 4.058 0.00 0.00 +0.229 C ATOM 123 N LIG 1 3.000 -1.925 5.283 0.00 0.00 -0.310 N ATOM 124 H LIG 1 2.323 -1.226 5.581 0.00 0.00 +0.149 HD ATOM 125 O LIG 1 3.071 -0.618 3.503 0.00 0.00 -0.274 OA BRANCH 123 126 ATOM 126 C LIG 1 3.361 -2.968 6.251 0.00 0.00 +0.086 C ATOM 127 C LIG 1 4.122 -2.337 7.416 0.00 0.00 +0.029 C BRANCH 126 128 ATOM 128 C LIG 1 2.093 -3.693 6.766 0.00 0.00 +0.131 C BRANCH 128 129 ATOM 129 N LIG 1 1.520 -4.538 5.669 0.00 0.00 -0.171 NA BRANCH 129 130 ATOM 130 S LIG 1 1.662 -6.200 5.903 0.00 0.00 +0.029 S ATOM 131 O LIG 1 0.601 -6.587 6.808 0.00 0.00 -0.158 OA ATOM 132 O LIG 1 3.043 -6.450 6.245 0.00 0.00 -0.158 OA ATOM 133 C LIG 1 1.342 -6.881 4.284 0.00 0.00 +0.215 C ENDBRANCH 129 130 BRANCH 129 134 ATOM 134 C LIG 1 0.318 -3.969 5.011 0.00 0.00 +0.204 C BRANCH 134 135 ATOM 135 C LIG 1 -1.038 -4.517 5.405 0.00 0.00 +0.226 C ATOM 136 O LIG 1 -1.898 -4.853 4.592 0.00 0.00 -0.275 OA ATOM 137 N LIG 1 -1.293 -4.619 6.747 0.00 0.00 -0.328 N ATOM 138 H LIG 1 -0.520 -5.006 7.290 0.00 0.00 +0.145 HD ATOM 139 H LIG 1 -2.148 -5.130 6.925 0.00 0.00 +0.145 HD ENDBRANCH 134 135 ENDBRANCH 129 134 ENDBRANCH 128 129 ENDBRANCH 126 128 ENDBRANCH 123 126 ENDBRANCH 121 122 ENDBRANCH 113 121 ENDBRANCH 112 113 ENDBRANCH 107 112 ENDBRANCH 104 107 ENDBRANCH 102 103 ENDBRANCH 97 102 ENDBRANCH 96 97 ENDBRANCH 88 96 ENDBRANCH 85 88 ENDBRANCH 83 84 ENDBRANCH 78 83 ENDBRANCH 77 78 ENDBRANCH 1 77 TORSDOF 62