REMARK Name = BDB056944 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.393 -1.287 -0.398 0.00 0.00 +0.144 A ATOM 2 N LIG 1 2.078 -1.218 -0.774 0.00 0.00 -0.208 NA ATOM 3 C LIG 1 1.436 -0.685 0.261 0.00 0.00 +0.198 A ATOM 4 N LIG 1 2.294 -0.538 1.325 0.00 0.00 -0.328 N ATOM 5 C LIG 1 1.966 -0.008 2.627 0.00 0.00 +0.150 C ATOM 6 C LIG 1 3.538 -0.930 0.919 0.00 0.00 +0.131 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 5.692 -1.640 -1.295 0.00 0.00 +0.285 C ATOM 8 N LIG 1 4.316 -1.729 -1.304 0.00 0.00 -0.263 N ATOM 9 H LIG 1 3.929 -2.240 -2.082 0.00 0.00 +0.157 HD ATOM 10 O LIG 1 6.312 -2.434 -2.009 0.00 0.00 -0.266 OA BRANCH 7 13 ATOM 11 C LIG 1 6.744 1.308 0.433 0.00 0.00 +0.144 A ATOM 12 N LIG 1 5.772 0.514 -0.096 0.00 0.00 -0.208 NA ATOM 13 C LIG 1 6.368 -0.576 -0.554 0.00 0.00 +0.198 A ATOM 14 N LIG 1 7.724 -0.482 -0.320 0.00 0.00 -0.328 N ATOM 15 C LIG 1 8.740 -1.428 -0.718 0.00 0.00 +0.150 C ATOM 16 C LIG 1 7.965 0.696 0.338 0.00 0.00 +0.131 A BRANCH 11 18 ATOM 17 C LIG 1 7.082 3.571 1.428 0.00 0.00 +0.266 C ATOM 18 N LIG 1 6.354 2.510 0.954 0.00 0.00 -0.264 N ATOM 19 H LIG 1 5.354 2.608 1.056 0.00 0.00 +0.157 HD ATOM 20 O LIG 1 6.500 4.434 2.089 0.00 0.00 -0.268 OA BRANCH 17 25 ATOM 21 C LIG 1 10.755 3.841 1.286 0.00 0.00 +0.052 A ATOM 22 C LIG 1 10.419 3.742 -0.041 0.00 0.00 +0.109 A ATOM 23 N LIG 1 9.046 3.705 -0.145 0.00 0.00 -0.344 N ATOM 24 C LIG 1 8.344 3.716 -1.413 0.00 0.00 +0.149 C ATOM 25 C LIG 1 8.487 3.679 1.113 0.00 0.00 +0.106 A ATOM 26 C LIG 1 9.531 3.862 2.006 0.00 0.00 +0.055 A BRANCH 21 28 ATOM 27 C LIG 1 13.260 3.794 1.421 0.00 0.00 +0.219 C ATOM 28 N LIG 1 11.990 3.926 1.895 0.00 0.00 -0.284 N ATOM 29 H LIG 1 11.970 4.148 2.881 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 14.196 4.014 2.195 0.00 0.00 -0.275 OA BRANCH 27 31 ATOM 31 C LIG 1 13.548 3.329 0.018 0.00 0.00 +0.115 C BRANCH 31 32 ATOM 32 C LIG 1 13.272 1.839 -0.126 0.00 0.00 +0.113 C BRANCH 32 34 ATOM 33 C LIG 1 12.554 0.831 -2.284 0.00 0.00 +0.215 C ATOM 34 N LIG 1 13.525 1.395 -1.487 0.00 0.00 -0.315 N ATOM 35 H LIG 1 14.492 1.263 -1.762 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 11.378 0.701 -1.953 0.00 0.00 -0.276 OA BRANCH 33 37 ATOM 37 C LIG 1 13.066 0.379 -3.637 0.00 0.00 +0.114 C BRANCH 37 38 ATOM 38 C LIG 1 13.843 -0.921 -3.523 0.00 0.00 +0.113 C BRANCH 38 40 ATOM 39 C LIG 1 15.827 -1.772 -2.350 0.00 0.00 +0.244 C ATOM 40 N LIG 1 15.192 -0.727 -3.004 0.00 0.00 -0.311 N ATOM 41 H LIG 1 15.795 -0.085 -3.504 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 15.297 -2.855 -2.136 0.00 0.00 -0.270 OA BRANCH 39 46 ATOM 43 C LIG 1 19.872 -1.150 -0.965 0.00 0.00 +0.060 A ATOM 44 C LIG 1 19.014 -0.059 -1.169 0.00 0.00 +0.026 A ATOM 45 C LIG 1 17.704 -0.241 -1.638 0.00 0.00 +0.015 A ATOM 46 C LIG 1 17.230 -1.527 -1.913 0.00 0.00 +0.037 A ATOM 47 C LIG 1 18.073 -2.623 -1.715 0.00 0.00 +0.015 A ATOM 48 C LIG 1 19.382 -2.433 -1.251 0.00 0.00 +0.026 A BRANCH 43 55 ATOM 49 C LIG 1 24.210 -2.640 0.573 0.00 0.00 +0.068 C ATOM 50 C LIG 1 23.113 -1.698 0.222 0.00 0.00 +0.069 C ATOM 51 C LIG 1 23.145 -0.236 0.392 0.00 0.00 +0.065 C ATOM 52 C LIG 1 24.002 0.684 0.856 0.00 0.00 +0.061 C ATOM 53 C LIG 1 21.809 0.215 -0.084 0.00 0.00 +0.272 C ATOM 54 O LIG 1 21.421 1.370 -0.095 0.00 0.00 -0.268 OA ATOM 55 N LIG 1 21.190 -0.982 -0.468 0.00 0.00 -0.156 N ATOM 56 N LIG 1 21.981 -2.111 -0.285 0.00 0.00 -0.177 NA BRANCH 52 57 ATOM 57 C LIG 1 25.299 0.443 1.372 0.00 0.00 +0.129 A ATOM 58 O LIG 1 26.146 -0.559 0.968 0.00 0.00 -0.455 OA ATOM 59 C LIG 1 27.299 -0.483 1.694 0.00 0.00 +0.138 A ATOM 60 C LIG 1 27.235 0.598 2.541 0.00 0.00 +0.050 A ATOM 61 C LIG 1 25.970 1.189 2.334 0.00 0.00 +0.050 A BRANCH 59 62 ATOM 62 C LIG 1 28.293 -1.520 1.424 0.00 0.00 +0.048 A ATOM 63 C LIG 1 29.068 -2.127 2.418 0.00 0.00 +0.137 A ATOM 64 C LIG 1 30.058 -3.077 2.129 0.00 0.00 +0.037 A ATOM 65 C LIG 1 30.300 -3.449 0.803 0.00 0.00 -0.045 A ATOM 66 C LIG 1 31.379 -4.453 0.505 0.00 0.00 +0.044 C ATOM 67 C LIG 1 29.522 -2.872 -0.222 0.00 0.00 -0.047 A ATOM 68 C LIG 1 29.733 -3.252 -1.664 0.00 0.00 +0.044 C ATOM 69 C LIG 1 28.530 -1.923 0.099 0.00 0.00 +0.017 A BRANCH 63 70 ATOM 70 N LIG 1 28.851 -1.814 3.812 0.00 0.00 +0.057 N ATOM 71 O LIG 1 27.817 -2.245 4.340 0.00 0.00 -0.126 OA ATOM 72 O LIG 1 29.721 -1.132 4.371 0.00 0.00 -0.126 OA ENDBRANCH 63 70 ENDBRANCH 59 62 ENDBRANCH 52 57 ENDBRANCH 43 55 ENDBRANCH 39 46 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 21 28 ENDBRANCH 17 25 ENDBRANCH 11 18 ENDBRANCH 7 13 ENDBRANCH 1 8 BRANCH 3 73 ATOM 73 C LIG 1 0.036 -0.275 0.215 0.00 0.00 +0.284 C ATOM 74 N LIG 1 -0.519 -0.461 -1.037 0.00 0.00 -0.278 N ATOM 75 H LIG 1 0.079 -0.897 -1.731 0.00 0.00 +0.155 HD ATOM 76 O LIG 1 -0.545 0.203 1.186 0.00 0.00 -0.267 OA BRANCH 74 77 ATOM 77 C LIG 1 -1.760 -0.007 -1.433 0.00 0.00 +0.052 A ATOM 78 C LIG 1 -2.261 -0.183 -2.700 0.00 0.00 +0.109 A ATOM 79 N LIG 1 -3.498 0.413 -2.760 0.00 0.00 -0.344 N ATOM 80 C LIG 1 -4.333 0.436 -3.945 0.00 0.00 +0.149 C ATOM 81 C LIG 1 -3.799 1.017 -1.552 0.00 0.00 +0.106 A ATOM 82 C LIG 1 -2.735 0.715 -0.707 0.00 0.00 +0.055 A BRANCH 81 83 ATOM 83 C LIG 1 -5.004 1.784 -1.282 0.00 0.00 +0.261 C ATOM 84 N LIG 1 -4.939 2.573 -0.154 0.00 0.00 -0.310 N ATOM 85 H LIG 1 -4.059 2.640 0.337 0.00 0.00 +0.149 HD ATOM 86 O LIG 1 -5.995 1.764 -2.003 0.00 0.00 -0.269 OA BRANCH 84 87 ATOM 87 C LIG 1 -6.022 3.436 0.260 0.00 0.00 +0.105 C BRANCH 87 88 ATOM 88 C LIG 1 -6.073 4.735 -0.547 0.00 0.00 +0.028 C BRANCH 88 89 ATOM 89 C LIG 1 -6.982 5.786 0.094 0.00 0.00 +0.097 C BRANCH 89 90 ATOM 90 C LIG 1 -8.380 5.240 0.318 0.00 0.00 +0.217 C ATOM 91 N LIG 1 -8.787 5.327 1.638 0.00 0.00 -0.284 N ATOM 92 H LIG 1 -8.268 5.907 2.282 0.00 0.00 +0.155 HD ATOM 93 O LIG 1 -9.024 4.755 -0.608 0.00 0.00 -0.275 OA BRANCH 91 94 ATOM 94 C LIG 1 -9.898 4.684 2.152 0.00 0.00 +0.052 A ATOM 95 C LIG 1 -10.326 4.829 3.448 0.00 0.00 +0.109 A ATOM 96 N LIG 1 -11.427 4.024 3.627 0.00 0.00 -0.344 N ATOM 97 C LIG 1 -12.148 3.904 4.878 0.00 0.00 +0.149 C ATOM 98 C LIG 1 -11.711 3.332 2.461 0.00 0.00 +0.106 A ATOM 99 C LIG 1 -10.784 3.782 1.526 0.00 0.00 +0.055 A BRANCH 98 100 ATOM 100 C LIG 1 -12.798 2.369 2.292 0.00 0.00 +0.265 C ATOM 101 N LIG 1 -12.687 1.615 1.138 0.00 0.00 -0.279 N ATOM 102 H LIG 1 -11.842 1.695 0.591 0.00 0.00 +0.155 HD ATOM 103 O LIG 1 -13.691 2.233 3.123 0.00 0.00 -0.268 OA BRANCH 101 104 ATOM 104 C LIG 1 -13.655 0.782 0.620 0.00 0.00 +0.052 A ATOM 105 C LIG 1 -13.463 0.057 -0.529 0.00 0.00 +0.109 A ATOM 106 N LIG 1 -14.621 -0.621 -0.811 0.00 0.00 -0.344 N ATOM 107 C LIG 1 -14.785 -1.485 -1.962 0.00 0.00 +0.149 C ATOM 108 C LIG 1 -15.593 -0.323 0.133 0.00 0.00 +0.106 A ATOM 109 C LIG 1 -14.976 0.524 1.053 0.00 0.00 +0.055 A BRANCH 108 110 ATOM 110 C LIG 1 -16.975 -0.800 0.070 0.00 0.00 +0.265 C ATOM 111 N LIG 1 -17.755 -0.442 1.155 0.00 0.00 -0.279 N ATOM 112 H LIG 1 -17.314 0.018 1.938 0.00 0.00 +0.155 HD ATOM 113 O LIG 1 -17.391 -1.453 -0.884 0.00 0.00 -0.268 OA BRANCH 111 114 ATOM 114 C LIG 1 -19.121 -0.624 1.245 0.00 0.00 +0.052 A ATOM 115 C LIG 1 -19.851 -0.244 2.352 0.00 0.00 +0.109 A ATOM 116 N LIG 1 -21.172 -0.529 2.111 0.00 0.00 -0.344 N ATOM 117 C LIG 1 -22.252 -0.311 3.050 0.00 0.00 +0.149 C ATOM 118 C LIG 1 -21.314 -1.038 0.840 0.00 0.00 +0.106 A ATOM 119 C LIG 1 -20.039 -1.155 0.309 0.00 0.00 +0.055 A BRANCH 118 120 ATOM 120 C LIG 1 -22.576 -1.371 0.216 0.00 0.00 +0.265 C ATOM 121 N LIG 1 -23.174 -0.251 -0.325 0.00 0.00 -0.279 N ATOM 122 H LIG 1 -22.669 0.623 -0.271 0.00 0.00 +0.155 HD ATOM 123 O LIG 1 -23.033 -2.506 0.227 0.00 0.00 -0.268 OA BRANCH 121 124 ATOM 124 C LIG 1 -24.418 -0.218 -0.919 0.00 0.00 +0.052 A ATOM 125 C LIG 1 -24.992 0.943 -1.376 0.00 0.00 +0.109 A ATOM 126 N LIG 1 -26.244 0.642 -1.856 0.00 0.00 -0.344 N ATOM 127 C LIG 1 -27.173 1.620 -2.386 0.00 0.00 +0.149 C ATOM 128 C LIG 1 -26.470 -0.719 -1.773 0.00 0.00 +0.106 A ATOM 129 C LIG 1 -25.339 -1.259 -1.170 0.00 0.00 +0.055 A BRANCH 128 130 ATOM 130 C LIG 1 -27.684 -1.382 -2.212 0.00 0.00 +0.261 C ATOM 131 N LIG 1 -27.511 -2.704 -2.554 0.00 0.00 -0.310 N ATOM 132 H LIG 1 -26.586 -3.106 -2.480 0.00 0.00 +0.149 HD ATOM 133 O LIG 1 -28.771 -0.819 -2.284 0.00 0.00 -0.269 OA BRANCH 131 134 ATOM 134 C LIG 1 -28.619 -3.572 -2.888 0.00 0.00 +0.106 C BRANCH 134 135 ATOM 135 C LIG 1 -29.304 -4.156 -1.649 0.00 0.00 +0.034 C BRANCH 135 136 ATOM 136 C LIG 1 -28.364 -5.069 -0.847 0.00 0.00 +0.085 C BRANCH 136 137 ATOM 137 N LIG 1 -28.958 -5.545 0.414 0.00 0.00 -0.308 NA ATOM 138 C LIG 1 -27.924 -6.161 1.252 0.00 0.00 +0.104 C ATOM 139 C LIG 1 -30.045 -6.500 0.193 0.00 0.00 +0.104 C ENDBRANCH 136 137 ENDBRANCH 135 136 ENDBRANCH 134 135 ENDBRANCH 131 134 ENDBRANCH 128 130 ENDBRANCH 121 124 ENDBRANCH 118 120 ENDBRANCH 111 114 ENDBRANCH 108 110 ENDBRANCH 101 104 ENDBRANCH 98 100 ENDBRANCH 91 94 ENDBRANCH 89 90 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 84 87 ENDBRANCH 81 83 ENDBRANCH 74 77 ENDBRANCH 3 73 TORSDOF 35