REMARK Name = BDB065154 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.449 -1.961 -2.043 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.539 -2.586 -1.147 0.00 0.00 +0.234 C ATOM 3 N LIG 1 2.086 -3.621 -0.353 0.00 0.00 -0.303 N ATOM 4 H LIG 1 1.082 -3.730 -0.282 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 3.728 -2.269 -1.207 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 2.925 -4.296 0.651 0.00 0.00 +0.156 C ATOM 7 C LIG 1 4.149 -4.981 0.037 0.00 0.00 +0.038 C BRANCH 6 8 ATOM 8 C LIG 1 3.242 -3.245 1.732 0.00 0.00 +0.234 C ATOM 9 N LIG 1 4.540 -3.222 2.202 0.00 0.00 -0.302 N ATOM 10 H LIG 1 4.827 -4.080 2.668 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 2.385 -2.454 2.138 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 5.063 -1.992 2.805 0.00 0.00 +0.159 C BRANCH 12 13 ATOM 13 C LIG 1 4.436 -1.820 4.208 0.00 0.00 +0.234 C ATOM 14 N LIG 1 3.662 -0.699 4.421 0.00 0.00 -0.302 N ATOM 15 H LIG 1 3.167 -0.362 3.599 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 4.600 -2.683 5.072 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 2.862 -0.604 5.641 0.00 0.00 +0.159 C BRANCH 17 18 ATOM 18 C LIG 1 1.562 -1.373 5.316 0.00 0.00 +0.234 C ATOM 19 N LIG 1 1.323 -2.470 6.125 0.00 0.00 -0.302 N ATOM 20 H LIG 1 2.135 -2.781 6.645 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 0.846 -1.073 4.365 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 0.457 -3.554 5.657 0.00 0.00 +0.159 C BRANCH 22 23 ATOM 23 C LIG 1 -1.008 -3.108 5.417 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -1.253 -2.749 4.103 0.00 0.00 -0.303 N ATOM 25 H LIG 1 -0.454 -2.298 3.646 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -1.867 -3.096 6.295 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -2.581 -2.320 3.658 0.00 0.00 +0.156 C ATOM 28 C LIG 1 -2.579 -0.851 3.272 0.00 0.00 +0.038 C BRANCH 27 29 ATOM 29 C LIG 1 -3.103 -3.212 2.508 0.00 0.00 +0.234 C ATOM 30 N LIG 1 -2.366 -4.363 2.289 0.00 0.00 -0.303 N ATOM 31 H LIG 1 -1.624 -4.495 2.973 0.00 0.00 +0.149 HD ATOM 32 O LIG 1 -4.116 -2.929 1.875 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 -2.903 -5.590 1.698 0.00 0.00 +0.156 C ATOM 34 C LIG 1 -3.884 -5.425 0.540 0.00 0.00 +0.038 C BRANCH 33 35 ATOM 35 C LIG 1 -1.731 -6.494 1.265 0.00 0.00 +0.234 C ATOM 36 N LIG 1 -1.059 -6.085 0.133 0.00 0.00 -0.303 N ATOM 37 H LIG 1 -0.111 -5.861 0.432 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 -1.350 -7.456 1.927 0.00 0.00 -0.274 OA BRANCH 36 39 ATOM 39 C LIG 1 -0.896 -7.078 -0.952 0.00 0.00 +0.156 C ATOM 40 C LIG 1 -1.630 -6.600 -2.199 0.00 0.00 +0.038 C BRANCH 39 41 ATOM 41 C LIG 1 0.616 -7.269 -1.208 0.00 0.00 +0.234 C ATOM 42 N LIG 1 0.973 -7.960 -2.346 0.00 0.00 -0.303 N ATOM 43 H LIG 1 0.292 -7.966 -3.102 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 1.456 -6.864 -0.398 0.00 0.00 -0.274 OA BRANCH 42 45 ATOM 45 C LIG 1 2.355 -7.912 -2.812 0.00 0.00 +0.156 C ATOM 46 C LIG 1 2.732 -9.185 -3.560 0.00 0.00 +0.038 C BRANCH 45 47 ATOM 47 C LIG 1 2.505 -6.708 -3.754 0.00 0.00 +0.234 C ATOM 48 N LIG 1 3.768 -6.155 -3.781 0.00 0.00 -0.303 N ATOM 49 H LIG 1 4.517 -6.701 -3.372 0.00 0.00 +0.149 HD ATOM 50 O LIG 1 1.570 -6.307 -4.447 0.00 0.00 -0.274 OA BRANCH 48 51 ATOM 51 C LIG 1 4.181 -5.186 -4.800 0.00 0.00 +0.156 C ATOM 52 C LIG 1 3.366 -3.898 -4.768 0.00 0.00 +0.038 C BRANCH 51 53 ATOM 53 C LIG 1 5.657 -4.827 -4.549 0.00 0.00 +0.234 C ATOM 54 N LIG 1 5.943 -4.566 -3.219 0.00 0.00 -0.303 N ATOM 55 H LIG 1 5.144 -4.482 -2.609 0.00 0.00 +0.149 HD ATOM 56 O LIG 1 6.464 -4.702 -5.463 0.00 0.00 -0.274 OA BRANCH 54 57 ATOM 57 C LIG 1 7.173 -3.892 -2.790 0.00 0.00 +0.156 C ATOM 58 C LIG 1 8.462 -4.547 -3.281 0.00 0.00 +0.038 C BRANCH 57 59 ATOM 59 C LIG 1 7.110 -2.383 -3.120 0.00 0.00 +0.231 C ATOM 60 O LIG 1 8.087 -1.697 -3.415 0.00 0.00 -0.274 OA ATOM 61 N LIG 1 5.894 -1.785 -2.930 0.00 0.00 -0.328 N ATOM 62 H LIG 1 5.891 -0.776 -3.039 0.00 0.00 +0.145 HD ATOM 63 H LIG 1 5.229 -2.157 -2.252 0.00 0.00 +0.145 HD ENDBRANCH 57 59 ENDBRANCH 54 57 ENDBRANCH 51 53 ENDBRANCH 48 51 ENDBRANCH 45 47 ENDBRANCH 42 45 ENDBRANCH 39 41 ENDBRANCH 36 39 ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 27 29 ENDBRANCH 24 27 ENDBRANCH 22 23 BRANCH 22 64 ATOM 64 C LIG 1 0.472 -4.699 6.692 0.00 0.00 +0.034 C BRANCH 64 65 ATOM 65 C LIG 1 -0.270 -5.980 6.254 0.00 0.00 -0.015 C ATOM 66 C LIG 1 -0.283 -6.989 7.408 0.00 0.00 +0.007 C ATOM 67 C LIG 1 0.347 -6.616 5.011 0.00 0.00 +0.007 C ENDBRANCH 64 65 ENDBRANCH 22 64 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 68 ATOM 68 C LIG 1 2.531 0.846 6.004 0.00 0.00 +0.034 C BRANCH 68 69 ATOM 69 C LIG 1 3.649 1.583 6.777 0.00 0.00 -0.015 C ATOM 70 C LIG 1 4.988 1.617 6.040 0.00 0.00 +0.007 C ATOM 71 C LIG 1 3.196 3.010 7.088 0.00 0.00 +0.007 C ENDBRANCH 68 69 ENDBRANCH 17 68 ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 72 ATOM 72 C LIG 1 4.959 -0.856 1.776 0.00 0.00 +0.041 C BRANCH 72 73 ATOM 73 C LIG 1 5.907 0.313 2.006 0.00 0.00 +0.098 C BRANCH 73 74 ATOM 74 C LIG 1 5.862 1.377 0.922 0.00 0.00 +0.211 C ATOM 75 O LIG 1 6.392 2.476 1.071 0.00 0.00 -0.276 OA ATOM 76 N LIG 1 5.235 1.087 -0.255 0.00 0.00 -0.329 N ATOM 77 H LIG 1 5.166 1.851 -0.913 0.00 0.00 +0.145 HD ATOM 78 H LIG 1 4.579 0.333 -0.357 0.00 0.00 +0.145 HD ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 12 72 ENDBRANCH 9 12 ENDBRANCH 6 8 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 80 ATOM 79 C LIG 1 -0.966 -2.143 -1.455 0.00 0.00 +0.234 C ATOM 80 N LIG 1 0.270 -1.550 -1.276 0.00 0.00 -0.302 N ATOM 81 H LIG 1 0.317 -0.679 -0.743 0.00 0.00 +0.150 HD ATOM 82 O LIG 1 -1.063 -3.267 -1.940 0.00 0.00 -0.274 OA BRANCH 79 83 ATOM 83 C LIG 1 -2.151 -1.304 -0.915 0.00 0.00 +0.163 C BRANCH 83 85 ATOM 84 C LIG 1 -2.602 1.153 -0.760 0.00 0.00 +0.234 C ATOM 85 N LIG 1 -1.888 0.094 -1.279 0.00 0.00 -0.302 N ATOM 86 H LIG 1 -1.335 0.235 -2.111 0.00 0.00 +0.150 HD ATOM 87 O LIG 1 -3.591 0.981 -0.058 0.00 0.00 -0.274 OA BRANCH 84 88 ATOM 88 C LIG 1 -2.149 2.566 -1.227 0.00 0.00 +0.159 C BRANCH 88 90 ATOM 89 C LIG 1 0.190 2.598 -0.342 0.00 0.00 +0.234 C ATOM 90 N LIG 1 -0.684 2.618 -1.405 0.00 0.00 -0.302 N ATOM 91 H LIG 1 -0.357 1.921 -2.061 0.00 0.00 +0.150 HD ATOM 92 O LIG 1 1.046 1.708 -0.371 0.00 0.00 -0.274 OA BRANCH 89 93 ATOM 93 C LIG 1 0.302 3.863 0.567 0.00 0.00 +0.159 C BRANCH 93 95 ATOM 94 C LIG 1 -1.778 4.140 1.926 0.00 0.00 +0.234 C ATOM 95 N LIG 1 -0.922 4.575 0.921 0.00 0.00 -0.302 N ATOM 96 H LIG 1 -0.906 5.583 0.807 0.00 0.00 +0.150 HD ATOM 97 O LIG 1 -1.732 2.997 2.364 0.00 0.00 -0.274 OA BRANCH 94 98 ATOM 98 C LIG 1 -2.649 5.278 2.511 0.00 0.00 +0.163 C BRANCH 98 100 ATOM 99 C LIG 1 -2.733 7.565 1.490 0.00 0.00 +0.236 C ATOM 100 N LIG 1 -3.017 6.217 1.444 0.00 0.00 -0.302 N ATOM 101 H LIG 1 -3.733 5.909 0.791 0.00 0.00 +0.150 HD ATOM 102 O LIG 1 -2.220 8.097 2.470 0.00 0.00 -0.274 OA BRANCH 99 103 ATOM 103 C LIG 1 -3.145 8.364 0.241 0.00 0.00 +0.187 C BRANCH 103 105 ATOM 104 C LIG 1 -1.983 8.206 -1.968 0.00 0.00 +0.234 C ATOM 105 N LIG 1 -2.712 7.621 -0.950 0.00 0.00 -0.300 N ATOM 106 H LIG 1 -3.251 6.796 -1.207 0.00 0.00 +0.150 HD ATOM 107 O LIG 1 -1.553 9.354 -1.905 0.00 0.00 -0.274 OA BRANCH 104 108 ATOM 108 C LIG 1 -1.848 7.305 -3.214 0.00 0.00 +0.159 C BRANCH 108 111 ATOM 109 C LIG 1 -5.354 7.149 -4.710 0.00 0.00 +0.109 C ATOM 110 C LIG 1 -4.276 6.965 -3.678 0.00 0.00 +0.211 C ATOM 111 N LIG 1 -3.054 7.484 -4.029 0.00 0.00 -0.304 N ATOM 112 H LIG 1 -2.969 8.016 -4.889 0.00 0.00 +0.149 HD ATOM 113 O LIG 1 -4.491 6.433 -2.588 0.00 0.00 -0.276 OA ENDBRANCH 108 111 BRANCH 108 114 ATOM 114 C LIG 1 -0.596 7.656 -4.036 0.00 0.00 +0.034 C BRANCH 114 115 ATOM 115 C LIG 1 0.679 6.892 -3.616 0.00 0.00 -0.015 C ATOM 116 C LIG 1 0.997 6.981 -2.127 0.00 0.00 +0.007 C ATOM 117 C LIG 1 1.872 7.404 -4.433 0.00 0.00 +0.007 C ENDBRANCH 114 115 ENDBRANCH 108 114 ENDBRANCH 104 108 ENDBRANCH 103 105 BRANCH 103 118 ATOM 118 C LIG 1 -4.666 8.614 0.226 0.00 0.00 +0.141 C ATOM 119 C LIG 1 -5.063 9.697 -0.772 0.00 0.00 +0.040 C BRANCH 118 120 ATOM 120 O LIG 1 -5.384 7.415 -0.101 0.00 0.00 -0.390 OA ATOM 121 H LIG 1 -5.230 7.192 -1.040 0.00 0.00 +0.210 HD ENDBRANCH 118 120 ENDBRANCH 103 118 ENDBRANCH 99 103 ENDBRANCH 98 100 BRANCH 98 122 ATOM 122 C LIG 1 -3.838 4.802 3.357 0.00 0.00 +0.067 C BRANCH 122 123 ATOM 123 C LIG 1 -5.033 4.330 2.567 0.00 0.00 -0.045 A ATOM 124 C LIG 1 -6.087 5.210 2.276 0.00 0.00 +0.004 A ATOM 125 C LIG 1 -7.192 4.779 1.539 0.00 0.00 +0.000 A ATOM 126 C LIG 1 -7.258 3.469 1.081 0.00 0.00 +0.000 A ATOM 127 C LIG 1 -6.212 2.590 1.352 0.00 0.00 +0.000 A ATOM 128 C LIG 1 -5.107 3.016 2.092 0.00 0.00 +0.004 A ENDBRANCH 122 123 ENDBRANCH 98 122 ENDBRANCH 94 98 ENDBRANCH 93 95 BRANCH 93 129 ATOM 129 C LIG 1 1.194 3.631 1.805 0.00 0.00 +0.034 C BRANCH 129 130 ATOM 130 C LIG 1 2.720 3.602 1.547 0.00 0.00 -0.015 C ATOM 131 C LIG 1 3.441 3.340 2.872 0.00 0.00 +0.007 C ATOM 132 C LIG 1 3.243 4.897 0.928 0.00 0.00 +0.007 C ENDBRANCH 129 130 ENDBRANCH 93 129 ENDBRANCH 89 93 ENDBRANCH 88 90 BRANCH 88 133 ATOM 133 C LIG 1 -2.866 3.033 -2.507 0.00 0.00 +0.043 C BRANCH 133 134 ATOM 134 C LIG 1 -2.594 2.146 -3.719 0.00 0.00 +0.123 C BRANCH 134 135 ATOM 135 C LIG 1 -3.130 2.617 -5.044 0.00 0.00 +0.305 C ATOM 136 O LIG 1 -3.277 1.892 -6.024 0.00 0.00 -0.251 OA BRANCH 135 137 ATOM 137 O LIG 1 -3.388 3.930 -5.134 0.00 0.00 -0.481 OA ATOM 138 H LIG 1 -3.716 4.029 -6.051 0.00 0.00 +0.295 HD ENDBRANCH 135 137 ENDBRANCH 134 135 ENDBRANCH 133 134 ENDBRANCH 88 133 ENDBRANCH 84 88 ENDBRANCH 83 85 BRANCH 83 139 ATOM 139 C LIG 1 -3.526 -1.861 -1.335 0.00 0.00 +0.067 C BRANCH 139 140 ATOM 140 C LIG 1 -4.102 -1.363 -2.643 0.00 0.00 -0.045 A ATOM 141 C LIG 1 -5.212 -0.502 -2.623 0.00 0.00 +0.007 A ATOM 142 C LIG 1 -5.773 -0.038 -3.810 0.00 0.00 +0.045 A ATOM 143 C LIG 1 -5.223 -0.429 -5.022 0.00 0.00 +0.117 A ATOM 144 C LIG 1 -4.136 -1.300 -5.069 0.00 0.00 +0.045 A ATOM 145 C LIG 1 -3.578 -1.774 -3.877 0.00 0.00 +0.007 A BRANCH 143 146 ATOM 146 O LIG 1 -5.764 0.094 -6.159 0.00 0.00 -0.507 OA ATOM 147 H LIG 1 -5.029 0.192 -6.794 0.00 0.00 +0.292 HD ENDBRANCH 143 146 ENDBRANCH 139 140 ENDBRANCH 83 139 ENDBRANCH 79 83 ENDBRANCH 1 80 BRANCH 1 148 ATOM 148 C LIG 1 2.021 -0.781 -2.834 0.00 0.00 +0.069 C BRANCH 148 149 ATOM 149 C LIG 1 1.129 -0.250 -3.926 0.00 0.00 -0.020 A ATOM 150 C LIG 1 1.195 1.063 -4.506 0.00 0.00 +0.003 A ATOM 151 C LIG 1 0.302 1.095 -5.580 0.00 0.00 +0.047 A ATOM 152 C LIG 1 0.134 2.220 -6.397 0.00 0.00 +0.026 A ATOM 153 C LIG 1 0.906 3.345 -6.113 0.00 0.00 +0.002 A ATOM 154 C LIG 1 1.803 3.350 -5.045 0.00 0.00 +0.001 A ATOM 155 N LIG 1 -0.338 -0.118 -5.607 0.00 0.00 -0.360 N ATOM 156 H LIG 1 -1.072 -0.353 -6.258 0.00 0.00 +0.165 HD ATOM 157 C LIG 1 1.956 2.217 -4.233 0.00 0.00 +0.010 A ATOM 158 C LIG 1 0.172 -0.947 -4.645 0.00 0.00 +0.087 A ENDBRANCH 148 149 ENDBRANCH 1 148 TORSDOF 58