REMARK Name = BDB061529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.232 0.450 0.691 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -6.868 -0.332 -0.470 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -7.898 0.078 -1.019 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -6.288 -1.462 -0.971 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -6.855 -1.914 -1.677 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -4.866 -1.845 -0.934 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -4.549 -2.414 0.480 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -5.446 -2.960 1.135 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.308 -2.500 1.022 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -3.382 -3.010 1.897 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.175 -1.564 0.976 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -1.006 -2.091 0.095 0.00 0.00 +0.234 C ATOM 13 O LIG 1 0.123 -1.597 0.126 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -1.349 -3.108 -0.773 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -1.616 -2.755 -1.694 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.420 -4.234 -0.923 0.00 0.00 +0.159 C ATOM 17 C LIG 1 -0.318 -4.620 -2.417 0.00 0.00 +0.237 C ATOM 18 O LIG 1 -1.238 -4.338 -3.197 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 0.782 -5.336 -2.828 0.00 0.00 -0.288 N ATOM 20 C LIG 1 2.058 -5.484 -2.124 0.00 0.00 +0.162 C ATOM 21 C LIG 1 2.676 -6.705 -2.804 0.00 0.00 +0.033 C ATOM 22 C LIG 1 2.250 -6.530 -4.261 0.00 0.00 +0.021 C ATOM 23 C LIG 1 2.960 -4.242 -2.296 0.00 0.00 +0.234 C ATOM 24 O LIG 1 2.699 -3.333 -3.082 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 4.104 -4.147 -1.559 0.00 0.00 -0.302 N ATOM 26 H LIG 1 4.680 -3.340 -1.811 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 4.344 -4.649 -0.205 0.00 0.00 +0.159 C ATOM 28 C LIG 1 4.533 -3.463 0.778 0.00 0.00 +0.234 C ATOM 29 O LIG 1 5.131 -3.566 1.840 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 3.862 -2.301 0.402 0.00 0.00 -0.302 N ATOM 31 H LIG 1 3.346 -2.369 -0.469 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 4.472 -0.974 0.624 0.00 0.00 +0.169 C ATOM 33 C LIG 1 5.538 -0.811 -0.496 0.00 0.00 +0.234 C ATOM 34 O LIG 1 5.881 -1.778 -1.187 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 6.115 0.389 -0.768 0.00 0.00 -0.302 N ATOM 36 H LIG 1 6.737 0.297 -1.571 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 5.593 1.749 -0.593 0.00 0.00 +0.159 C ATOM 38 C LIG 1 5.821 2.462 -1.950 0.00 0.00 +0.234 C ATOM 39 O LIG 1 6.508 1.929 -2.826 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 5.276 3.679 -2.206 0.00 0.00 -0.305 N ATOM 41 H LIG 1 5.483 4.028 -3.143 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 4.478 4.552 -1.370 0.00 0.00 +0.200 C ATOM 43 C LIG 1 4.229 5.883 -2.083 0.00 0.00 +0.231 C ATOM 44 O LIG 1 4.505 6.055 -3.272 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 3.671 6.910 -1.377 0.00 0.00 -0.303 N ATOM 46 H LIG 1 3.673 7.784 -1.895 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 3.477 6.997 0.070 0.00 0.00 +0.156 C ATOM 48 C LIG 1 4.760 7.473 0.753 0.00 0.00 +0.038 C ATOM 49 C LIG 1 2.322 7.988 0.321 0.00 0.00 +0.234 C ATOM 50 O LIG 1 2.507 9.160 0.650 0.00 0.00 -0.274 OA ATOM 51 N LIG 1 1.034 7.595 0.107 0.00 0.00 -0.302 N ATOM 52 H LIG 1 0.375 8.354 0.248 0.00 0.00 +0.150 HD ATOM 53 C LIG 1 0.522 6.370 -0.543 0.00 0.00 +0.168 C ATOM 54 C LIG 1 -0.865 6.050 0.034 0.00 0.00 +0.101 C ATOM 55 S LIG 1 -1.550 4.401 -0.388 0.00 0.00 -0.149 S ATOM 56 C LIG 1 -2.709 4.891 -1.707 0.00 0.00 +0.164 C ATOM 57 C LIG 1 -3.686 3.773 -2.051 0.00 0.00 +0.223 C ATOM 58 O LIG 1 -3.433 2.896 -2.877 0.00 0.00 -0.275 OA ATOM 59 N LIG 1 -4.934 3.785 -1.475 0.00 0.00 -0.303 N ATOM 60 H LIG 1 -5.481 3.017 -1.843 0.00 0.00 +0.149 HD ATOM 61 C LIG 1 -5.181 4.084 -0.054 0.00 0.00 +0.163 C ATOM 62 C LIG 1 -5.207 2.717 0.670 0.00 0.00 +0.234 C ATOM 63 O LIG 1 -4.335 2.404 1.479 0.00 0.00 -0.274 OA ATOM 64 C LIG 1 0.851 -5.933 -4.157 0.00 0.00 +0.109 C ATOM 65 N LIG 1 -6.194 1.846 0.265 0.00 0.00 -0.302 N ATOM 66 H LIG 1 -6.961 2.154 -0.325 0.00 0.00 +0.150 HD ENDROOT BRANCH 53 67 ATOM 67 C LIG 1 0.436 6.601 -2.064 0.00 0.00 +0.232 C ATOM 68 O LIG 1 0.390 5.682 -2.879 0.00 0.00 -0.274 OA ATOM 69 N LIG 1 0.277 7.898 -2.484 0.00 0.00 -0.328 N ATOM 70 H LIG 1 0.355 7.976 -3.493 0.00 0.00 +0.145 HD ATOM 71 H LIG 1 0.824 8.590 -1.990 0.00 0.00 +0.145 HD ENDBRANCH 53 67 BRANCH 37 72 ATOM 72 C LIG 1 6.253 2.445 0.607 0.00 0.00 +0.033 C BRANCH 72 73 ATOM 73 C LIG 1 7.674 2.989 0.410 0.00 0.00 +0.023 C BRANCH 73 74 ATOM 74 C LIG 1 8.763 1.913 0.416 0.00 0.00 +0.115 C BRANCH 74 75 ATOM 75 N LIG 1 10.074 2.545 0.411 0.00 0.00 -0.356 N ATOM 76 H LIG 1 10.720 2.093 -0.230 0.00 0.00 +0.162 HD BRANCH 75 77 ATOM 77 C LIG 1 10.713 2.985 1.517 0.00 0.00 +0.188 C ATOM 78 N LIG 1 10.275 3.103 2.713 0.00 0.00 -0.269 NA ATOM 79 H LIG 1 9.311 2.770 2.752 0.00 0.00 +0.190 HD BRANCH 77 80 ATOM 80 N LIG 1 11.976 3.359 1.244 0.00 0.00 -0.370 N ATOM 81 H LIG 1 12.032 3.942 0.418 0.00 0.00 +0.159 HD ATOM 82 H LIG 1 12.373 3.829 2.050 0.00 0.00 +0.159 HD ENDBRANCH 77 80 ENDBRANCH 75 77 ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 37 72 BRANCH 61 83 ATOM 83 C LIG 1 -6.468 4.899 0.127 0.00 0.00 +0.067 C BRANCH 83 84 ATOM 84 C LIG 1 -6.718 5.401 1.533 0.00 0.00 -0.045 A ATOM 85 C LIG 1 -5.707 6.006 2.298 0.00 0.00 +0.007 A ATOM 86 C LIG 1 -5.982 6.486 3.583 0.00 0.00 +0.045 A ATOM 87 C LIG 1 -7.263 6.379 4.102 0.00 0.00 +0.117 A ATOM 88 C LIG 1 -8.288 5.812 3.356 0.00 0.00 +0.045 A ATOM 89 C LIG 1 -8.013 5.329 2.072 0.00 0.00 +0.007 A BRANCH 87 90 ATOM 90 O LIG 1 -7.475 6.857 5.363 0.00 0.00 -0.507 OA ATOM 91 H LIG 1 -8.405 6.682 5.595 0.00 0.00 +0.292 HD ENDBRANCH 87 90 ENDBRANCH 83 84 ENDBRANCH 61 83 BRANCH 27 92 ATOM 92 C LIG 1 5.515 -5.646 -0.142 0.00 0.00 +0.032 C BRANCH 92 93 ATOM 93 C LIG 1 6.920 -5.092 -0.436 0.00 0.00 +0.003 C BRANCH 93 94 ATOM 94 C LIG 1 7.281 -4.842 -1.904 0.00 0.00 +0.015 C BRANCH 94 95 ATOM 95 C LIG 1 7.237 -6.104 -2.765 0.00 0.00 +0.077 C BRANCH 95 96 ATOM 96 N LIG 1 7.800 -5.846 -4.085 0.00 0.00 -0.330 NA ATOM 97 H LIG 1 7.301 -5.081 -4.536 0.00 0.00 +0.118 HD ATOM 98 H LIG 1 7.672 -6.667 -4.676 0.00 0.00 +0.118 HD ENDBRANCH 95 96 ENDBRANCH 94 95 ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 27 92 BRANCH 32 99 ATOM 99 C LIG 1 4.901 -0.706 2.068 0.00 0.00 +0.152 C BRANCH 99 100 ATOM 100 C LIG 1 6.335 -1.028 2.382 0.00 0.00 +0.307 C ATOM 101 O LIG 1 7.300 -0.802 1.676 0.00 0.00 -0.251 OA BRANCH 100 102 ATOM 102 O LIG 1 6.503 -1.517 3.621 0.00 0.00 -0.481 OA ATOM 103 H LIG 1 7.453 -1.744 3.658 0.00 0.00 +0.295 HD ENDBRANCH 100 102 ENDBRANCH 99 100 ENDBRANCH 32 99 BRANCH 16 104 ATOM 104 C LIG 1 -0.992 -5.408 -0.101 0.00 0.00 +0.033 C BRANCH 104 105 ATOM 105 C LIG 1 -0.035 -5.918 0.977 0.00 0.00 +0.023 C BRANCH 105 106 ATOM 106 C LIG 1 -0.729 -6.920 1.906 0.00 0.00 +0.115 C BRANCH 106 107 ATOM 107 N LIG 1 0.260 -7.500 2.810 0.00 0.00 -0.356 N ATOM 108 H LIG 1 1.128 -7.710 2.327 0.00 0.00 +0.162 HD BRANCH 107 109 ATOM 109 C LIG 1 -0.038 -8.586 3.553 0.00 0.00 +0.188 C ATOM 110 N LIG 1 0.741 -9.603 3.525 0.00 0.00 -0.269 NA ATOM 111 H LIG 1 0.366 -10.338 4.127 0.00 0.00 +0.190 HD BRANCH 109 112 ATOM 112 N LIG 1 -1.157 -8.489 4.295 0.00 0.00 -0.370 N ATOM 113 H LIG 1 -1.303 -7.554 4.651 0.00 0.00 +0.159 HD ATOM 114 H LIG 1 -1.233 -9.176 5.031 0.00 0.00 +0.159 HD ENDBRANCH 109 112 ENDBRANCH 107 109 ENDBRANCH 106 107 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 16 104 BRANCH 11 115 ATOM 115 C LIG 1 -1.572 -1.334 2.387 0.00 0.00 +0.067 C BRANCH 115 116 ATOM 116 C LIG 1 -2.583 -1.030 3.468 0.00 0.00 -0.045 A ATOM 117 C LIG 1 -3.022 -2.036 4.339 0.00 0.00 +0.004 A ATOM 118 C LIG 1 -4.016 -1.778 5.283 0.00 0.00 +0.000 A ATOM 119 C LIG 1 -4.564 -0.502 5.385 0.00 0.00 +0.000 A ATOM 120 C LIG 1 -4.114 0.517 4.545 0.00 0.00 +0.000 A ATOM 121 C LIG 1 -3.131 0.251 3.585 0.00 0.00 +0.004 A ENDBRANCH 115 116 ENDBRANCH 11 115 BRANCH 6 122 ATOM 122 C LIG 1 -3.977 -0.790 -1.601 0.00 0.00 +0.033 C BRANCH 122 123 ATOM 123 C LIG 1 -4.201 -0.621 -3.116 0.00 0.00 +0.023 C BRANCH 123 124 ATOM 124 C LIG 1 -5.465 0.153 -3.495 0.00 0.00 +0.115 C BRANCH 124 125 ATOM 125 N LIG 1 -5.457 0.522 -4.897 0.00 0.00 -0.356 N ATOM 126 H LIG 1 -4.680 1.134 -5.131 0.00 0.00 +0.162 HD BRANCH 125 127 ATOM 127 C LIG 1 -5.787 -0.299 -5.915 0.00 0.00 +0.188 C ATOM 128 N LIG 1 -6.272 -1.482 -5.870 0.00 0.00 -0.269 NA ATOM 129 H LIG 1 -6.338 -1.792 -4.900 0.00 0.00 +0.190 HD BRANCH 127 130 ATOM 130 N LIG 1 -5.656 0.320 -7.104 0.00 0.00 -0.370 N ATOM 131 H LIG 1 -6.070 -0.269 -7.820 0.00 0.00 +0.159 HD ATOM 132 H LIG 1 -6.094 1.234 -7.101 0.00 0.00 +0.159 HD ENDBRANCH 127 130 ENDBRANCH 125 127 ENDBRANCH 124 125 ENDBRANCH 123 124 ENDBRANCH 122 123 ENDBRANCH 6 122 BRANCH 1 133 ATOM 133 C LIG 1 -6.963 0.226 2.024 0.00 0.00 +0.034 C BRANCH 133 135 ATOM 134 C LIG 1 -9.041 1.698 1.732 0.00 0.00 +0.007 C ATOM 135 C LIG 1 -8.508 0.296 2.027 0.00 0.00 -0.015 C ATOM 136 C LIG 1 -9.042 -0.160 3.392 0.00 0.00 +0.007 C ENDBRANCH 133 135 ENDBRANCH 1 133 TORSDOF 34