REMARK Name = BDB013812 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 2 -8.572 -2.891 -2.986 0.00 0.00 +0.237 C ATOM 2 N UNK A 2 -7.270 -2.443 -2.991 0.00 0.00 -0.286 N ATOM 3 C UNK A 2 -6.145 -2.733 -2.079 0.00 0.00 +0.187 C ATOM 4 C UNK A 2 -6.022 -1.617 -1.003 0.00 0.00 +0.242 C ATOM 5 N UNK A 2 -7.182 -1.237 -0.376 0.00 0.00 -0.255 N ATOM 6 H UNK A 2 -7.918 -1.937 -0.321 0.00 0.00 +0.158 HD ATOM 7 C UNK A 2 -7.758 -0.040 -0.691 0.00 0.00 +0.220 C ATOM 8 C UNK A 2 -6.897 1.205 -0.792 0.00 0.00 +0.109 C ATOM 9 C UNK A 2 -6.881 2.045 0.490 0.00 0.00 +0.088 C ATOM 10 C UNK A 2 -5.930 1.411 1.501 0.00 0.00 +0.217 C ATOM 11 N UNK A 2 -4.783 2.066 1.855 0.00 0.00 -0.303 N ATOM 12 H UNK A 2 -4.204 1.502 2.465 0.00 0.00 +0.149 HD ATOM 13 C UNK A 2 -4.619 3.518 1.949 0.00 0.00 +0.163 C ATOM 14 C UNK A 2 -3.649 3.939 3.071 0.00 0.00 +0.067 C ATOM 15 C UNK A 2 -2.192 3.604 2.860 0.00 0.00 -0.045 A ATOM 16 C UNK A 2 -1.377 4.444 2.090 0.00 0.00 +0.007 A ATOM 17 C UNK A 2 -0.017 4.166 1.915 0.00 0.00 +0.046 A ATOM 18 C UNK A 2 0.555 3.047 2.519 0.00 0.00 +0.121 A ATOM 19 O UNK A 2 1.875 2.685 2.451 0.00 0.00 -0.486 OA ATOM 20 C UNK A 2 2.747 3.590 1.763 0.00 0.00 +0.287 C ATOM 21 C UNK A 1 4.174 3.183 1.868 0.00 0.00 +0.120 A ATOM 22 N UNK A 1 5.162 4.135 1.867 0.00 0.00 -0.131 NA ATOM 23 N UNK A 1 6.330 3.519 1.960 0.00 0.00 -0.065 NA ATOM 24 N UNK A 1 6.097 2.194 1.992 0.00 0.00 -0.246 N ATOM 25 C UNK A 1 7.170 1.242 2.197 0.00 0.00 +0.140 C ATOM 26 C UNK A 1 7.785 0.635 0.924 0.00 0.00 +0.186 C ATOM 27 C UNK A 1 6.814 0.554 -0.269 0.00 0.00 +0.236 C ATOM 28 N UNK A 1 6.138 -0.609 -0.509 0.00 0.00 -0.302 N ATOM 29 H UNK A 1 5.611 -0.563 -1.383 0.00 0.00 +0.150 HD ATOM 30 C UNK A 1 6.494 -1.973 -0.083 0.00 0.00 +0.163 C ATOM 31 C UNK A 1 6.076 -2.935 -1.228 0.00 0.00 +0.234 C ATOM 32 N UNK A 2 6.194 -4.280 -0.953 0.00 0.00 -0.301 N ATOM 33 H UNK A 2 6.790 -4.524 -0.169 0.00 0.00 +0.150 HD ATOM 34 C UNK A 2 6.090 -5.335 -1.973 0.00 0.00 +0.186 C ATOM 35 C UNK A 2 4.916 -5.208 -2.960 0.00 0.00 +0.069 C ATOM 36 C UNK A 2 3.554 -5.075 -2.315 0.00 0.00 -0.045 A ATOM 37 C UNK A 2 2.762 -3.952 -2.587 0.00 0.00 +0.007 A ATOM 38 C UNK A 2 1.492 -3.816 -2.020 0.00 0.00 +0.046 A ATOM 39 C UNK A 2 0.994 -4.799 -1.169 0.00 0.00 +0.121 A ATOM 40 O UNK A 2 -0.232 -4.782 -0.563 0.00 0.00 -0.486 OA ATOM 41 C UNK A 2 -0.826 -3.495 -0.333 0.00 0.00 +0.287 C ATOM 42 C UNK A 2 -1.839 -3.127 -1.355 0.00 0.00 +0.120 A ATOM 43 N UNK A 2 -1.555 -2.212 -2.337 0.00 0.00 -0.131 NA ATOM 44 N UNK A 2 -2.644 -2.036 -3.068 0.00 0.00 -0.065 NA ATOM 45 N UNK A 2 -3.628 -2.762 -2.509 0.00 0.00 -0.246 N ATOM 46 C UNK A 2 -3.148 -3.540 -1.495 0.00 0.00 +0.137 A ATOM 47 C UNK A 2 1.768 -5.932 -0.911 0.00 0.00 +0.046 A ATOM 48 C UNK A 2 3.039 -6.071 -1.477 0.00 0.00 +0.007 A ATOM 49 O UNK A 1 5.694 -2.503 -2.314 0.00 0.00 -0.274 OA ATOM 50 O UNK A 1 6.571 1.524 -0.990 0.00 0.00 -0.274 OA ATOM 51 N UNK A 1 8.940 1.484 0.620 0.00 0.00 -0.286 N ATOM 52 C UNK A 1 9.843 1.087 -0.344 0.00 0.00 +0.237 C ATOM 53 O UNK A 1 9.761 -0.039 -0.849 0.00 0.00 -0.274 OA ATOM 54 C UNK A 1 9.246 2.376 1.726 0.00 0.00 +0.111 C ATOM 55 C UNK A 1 8.408 1.845 2.885 0.00 0.00 +0.048 C ATOM 56 C UNK A 1 4.756 1.937 1.964 0.00 0.00 +0.137 A ATOM 57 C UNK A 2 -0.254 2.200 3.279 0.00 0.00 +0.046 A ATOM 58 C UNK A 2 -1.616 2.473 3.450 0.00 0.00 +0.007 A ATOM 59 O UNK A 2 -6.158 0.311 2.008 0.00 0.00 -0.275 OA ATOM 60 O UNK A 2 -8.967 0.012 -0.924 0.00 0.00 -0.275 OA ATOM 61 O UNK A 2 -4.931 -1.190 -0.632 0.00 0.00 -0.273 OA ATOM 62 C UNK A 2 -4.955 -2.733 -3.061 0.00 0.00 +0.140 C ATOM 63 C UNK A 2 -5.298 -1.523 -3.951 0.00 0.00 +0.048 C ATOM 64 C UNK A 2 -6.814 -1.608 -4.097 0.00 0.00 +0.111 C ATOM 65 O UNK A 2 -9.410 -2.417 -3.762 0.00 0.00 -0.274 OA ENDROOT BRANCH 13 66 ATOM 66 C UNK A 2 -4.278 4.199 0.606 0.00 0.00 +0.234 C ATOM 67 N UNK A 2 -4.511 5.562 0.593 0.00 0.00 -0.310 N ATOM 68 H UNK A 2 -5.127 5.955 1.297 0.00 0.00 +0.149 HD ATOM 69 O UNK A 2 -3.850 3.600 -0.377 0.00 0.00 -0.274 OA BRANCH 67 70 ATOM 70 C UNK A 2 -4.292 6.316 -0.619 0.00 0.00 +0.139 C BRANCH 70 71 ATOM 71 C UNK A 2 -4.698 7.755 -0.447 0.00 0.00 -0.025 A ATOM 72 C UNK A 2 -5.728 8.304 -1.227 0.00 0.00 +0.047 A ATOM 73 C UNK A 2 -6.105 9.633 -1.048 0.00 0.00 +0.168 A ATOM 74 F UNK A 2 -7.096 10.143 -1.792 0.00 0.00 -0.202 F ATOM 75 C UNK A 2 -5.476 10.435 -0.104 0.00 0.00 +0.188 A ATOM 76 C UNK A 2 -4.453 9.900 0.666 0.00 0.00 +0.168 A ATOM 77 F UNK A 2 -3.830 10.650 1.587 0.00 0.00 -0.202 F ATOM 78 C UNK A 2 -4.058 8.573 0.500 0.00 0.00 +0.047 A BRANCH 75 79 ATOM 79 O UNK A 2 -5.862 11.735 0.070 0.00 0.00 -0.502 OA ATOM 80 H UNK A 2 -6.554 11.927 -0.589 0.00 0.00 +0.292 HD ENDBRANCH 75 79 ENDBRANCH 70 71 ENDBRANCH 67 70 ENDBRANCH 13 66 BRANCH 34 81 ATOM 81 C UNK A 2 7.459 -5.468 -2.669 0.00 0.00 +0.326 C ATOM 82 O UNK A 2 8.466 -4.869 -2.310 0.00 0.00 -0.249 OA BRANCH 81 83 ATOM 83 O UNK A 2 7.523 -6.406 -3.645 0.00 0.00 -0.479 OA ATOM 84 H UNK A 2 6.705 -6.899 -3.835 0.00 0.00 +0.295 HD ENDBRANCH 81 83 ENDBRANCH 34 81 BRANCH 52 85 ATOM 85 C UNK A 1 10.911 2.115 -0.816 0.00 0.00 +0.164 C BRANCH 85 86 ATOM 86 C UNK A 1 10.399 3.068 -1.943 0.00 0.00 -0.011 C ATOM 87 C UNK A 1 9.326 4.035 -1.404 0.00 0.00 +0.013 C ATOM 88 C UNK A 1 9.806 2.298 -3.139 0.00 0.00 +0.013 C ATOM 89 C UNK A 1 11.573 3.932 -2.458 0.00 0.00 +0.013 C ENDBRANCH 85 86 BRANCH 85 90 ATOM 90 N UNK A 1 12.056 1.323 -1.257 0.00 0.00 -0.302 N ATOM 91 H UNK A 1 11.896 0.670 -2.026 0.00 0.00 +0.150 HD ATOM 92 C UNK A 1 12.982 0.850 -0.348 0.00 0.00 +0.230 C ATOM 93 O UNK A 1 13.066 1.251 0.808 0.00 0.00 -0.274 OA BRANCH 92 94 ATOM 94 C UNK A 1 13.933 -0.210 -0.946 0.00 0.00 +0.137 C ATOM 95 C UNK A 1 15.045 0.513 -1.703 0.00 0.00 +0.034 C BRANCH 94 96 ATOM 96 N UNK A 1 13.142 -1.101 -1.834 0.00 0.00 -0.309 NA ATOM 97 H UNK A 1 12.325 -1.434 -1.312 0.00 0.00 +0.122 HD ATOM 98 C ACE A 0 13.903 -2.264 -2.274 0.00 0.00 +0.101 C ENDBRANCH 94 96 ENDBRANCH 92 94 ENDBRANCH 85 90 ENDBRANCH 52 85 BRANCH 30 99 ATOM 99 C UNK A 1 5.781 -2.297 1.242 0.00 0.00 +0.067 C BRANCH 99 100 ATOM 100 C UNK A 1 6.378 -3.419 2.062 0.00 0.00 -0.045 A ATOM 101 C UNK A 1 5.535 -4.407 2.598 0.00 0.00 +0.012 A ATOM 102 C UNK A 1 6.042 -5.456 3.383 0.00 0.00 -0.018 A ATOM 103 C UNK A 1 7.429 -5.519 3.639 0.00 0.00 -0.018 A ATOM 104 C UNK A 1 7.936 -6.569 4.421 0.00 0.00 +0.008 A ATOM 105 C UNK A 1 7.084 -7.542 4.949 0.00 0.00 +0.001 A ATOM 106 C UNK A 1 5.716 -7.476 4.701 0.00 0.00 +0.001 A ATOM 107 C UNK A 1 8.267 -4.526 3.112 0.00 0.00 +0.009 A ATOM 108 C UNK A 1 5.198 -6.440 3.923 0.00 0.00 +0.008 A ATOM 109 C UNK A 1 7.748 -3.483 2.341 0.00 0.00 +0.004 A ENDBRANCH 99 100 ENDBRANCH 30 99 BRANCH 9 110 ATOM 110 C UNK A 2 -8.278 2.271 1.101 0.00 0.00 +0.048 C BRANCH 110 111 ATOM 111 C UNK A 2 -8.275 3.482 2.007 0.00 0.00 -0.046 A ATOM 112 C UNK A 2 -8.271 4.773 1.453 0.00 0.00 +0.012 A ATOM 113 C UNK A 2 -8.105 5.907 2.261 0.00 0.00 -0.018 A ATOM 114 C UNK A 2 -7.969 5.746 3.659 0.00 0.00 -0.018 A ATOM 115 C UNK A 2 -7.772 6.880 4.462 0.00 0.00 +0.008 A ATOM 116 C UNK A 2 -7.704 8.153 3.894 0.00 0.00 +0.001 A ATOM 117 C UNK A 2 -7.845 8.312 2.518 0.00 0.00 +0.001 A ATOM 118 C UNK A 2 -8.027 4.456 4.210 0.00 0.00 +0.009 A ATOM 119 C UNK A 2 -8.049 7.196 1.707 0.00 0.00 +0.008 A ATOM 120 C UNK A 2 -8.175 3.334 3.393 0.00 0.00 +0.004 A ENDBRANCH 110 111 ENDBRANCH 9 110 BRANCH 1 121 ATOM 121 C UNK A 2 -8.970 -4.047 -2.038 0.00 0.00 +0.164 C BRANCH 121 123 ATOM 122 C UNK A 2 -10.301 -3.026 -0.232 0.00 0.00 +0.230 C ATOM 123 N UNK A 2 -10.255 -3.668 -1.452 0.00 0.00 -0.302 N ATOM 124 H UNK A 2 -10.992 -3.434 -2.110 0.00 0.00 +0.150 HD ATOM 125 O UNK A 2 -9.284 -2.844 0.439 0.00 0.00 -0.274 OA BRANCH 122 126 ATOM 126 C UNK A 2 -11.711 -2.605 0.225 0.00 0.00 +0.137 C ATOM 127 C UNK A 2 -11.811 -1.084 0.218 0.00 0.00 +0.034 C BRANCH 126 129 ATOM 128 C UNK A 2 -12.099 -4.552 1.635 0.00 0.00 +0.101 C ATOM 129 N UNK A 2 -11.980 -3.101 1.591 0.00 0.00 -0.309 NA ATOM 130 H UNK A 2 -11.200 -2.813 2.189 0.00 0.00 +0.122 HD ENDBRANCH 126 129 ENDBRANCH 122 126 ENDBRANCH 121 123 BRANCH 121 131 ATOM 131 C UNK A 2 -9.040 -5.432 -2.756 0.00 0.00 -0.011 C ATOM 132 C UNK A 2 -10.066 -5.462 -3.907 0.00 0.00 +0.013 C ATOM 133 C UNK A 2 -9.440 -6.516 -1.730 0.00 0.00 +0.013 C ATOM 134 C UNK A 2 -7.660 -5.813 -3.327 0.00 0.00 +0.013 C ENDBRANCH 121 131 ENDBRANCH 1 121 TORSDOF 20