REMARK Name = BDB061481 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.912 2.372 -0.658 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -2.584 1.890 -0.008 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -1.595 2.638 0.023 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -2.433 0.675 0.586 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -1.462 0.554 0.856 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -3.158 -0.603 0.486 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -2.859 -1.296 -0.872 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -2.145 -0.775 -1.727 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.384 -2.532 -1.129 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -3.094 -2.872 -2.050 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -3.576 -3.608 -0.149 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -2.216 -4.303 0.072 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -1.390 -3.874 0.876 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -1.906 -5.366 -0.751 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -1.655 -6.118 -0.113 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.764 -5.181 -1.687 0.00 0.00 +0.159 C ATOM 17 C LIG 1 -1.233 -4.345 -2.912 0.00 0.00 +0.237 C ATOM 18 O LIG 1 -2.446 -4.187 -3.115 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 -0.329 -3.736 -3.757 0.00 0.00 -0.288 N ATOM 20 C LIG 1 1.132 -3.926 -3.936 0.00 0.00 +0.162 C ATOM 21 C LIG 1 1.386 -3.351 -5.339 0.00 0.00 +0.033 C ATOM 22 C LIG 1 0.361 -2.233 -5.450 0.00 0.00 +0.021 C ATOM 23 C LIG 1 2.013 -3.286 -2.830 0.00 0.00 +0.234 C ATOM 24 O LIG 1 1.575 -3.025 -1.709 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 3.357 -3.196 -3.114 0.00 0.00 -0.302 N ATOM 26 H LIG 1 3.678 -3.157 -4.080 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 4.335 -2.670 -2.154 0.00 0.00 +0.159 C ATOM 28 C LIG 1 5.364 -1.851 -2.955 0.00 0.00 +0.234 C ATOM 29 O LIG 1 5.388 -1.919 -4.189 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 6.304 -1.097 -2.321 0.00 0.00 -0.302 N ATOM 31 H LIG 1 6.835 -0.536 -2.987 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 6.298 -0.558 -0.943 0.00 0.00 +0.169 C ATOM 33 C LIG 1 6.231 0.980 -1.125 0.00 0.00 +0.234 C ATOM 34 O LIG 1 6.525 1.497 -2.208 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 5.846 1.806 -0.115 0.00 0.00 -0.302 N ATOM 36 H LIG 1 5.847 2.793 -0.397 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 5.682 1.552 1.311 0.00 0.00 +0.159 C ATOM 38 C LIG 1 4.499 2.229 2.058 0.00 0.00 +0.234 C ATOM 39 O LIG 1 4.494 2.273 3.293 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 3.369 2.673 1.452 0.00 0.00 -0.305 N ATOM 41 H LIG 1 2.732 3.086 2.121 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 3.044 2.852 0.048 0.00 0.00 +0.200 C ATOM 43 C LIG 1 3.642 4.161 -0.467 0.00 0.00 +0.231 C ATOM 44 O LIG 1 4.860 4.297 -0.609 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 2.819 5.212 -0.746 0.00 0.00 -0.305 N ATOM 46 H LIG 1 3.368 6.023 -1.035 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 1.605 5.582 -0.018 0.00 0.00 +0.200 C ATOM 48 C LIG 1 1.862 6.922 0.687 0.00 0.00 +0.231 C ATOM 49 O LIG 1 2.892 7.573 0.485 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 0.946 7.404 1.576 0.00 0.00 -0.302 N ATOM 51 H LIG 1 1.210 8.348 1.866 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 -0.513 7.183 1.549 0.00 0.00 +0.168 C ATOM 53 C LIG 1 -1.044 7.094 2.986 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -2.753 6.462 3.168 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -2.495 4.737 2.670 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -3.701 3.879 3.007 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -3.769 3.252 4.067 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -4.719 3.692 2.118 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -5.440 3.134 2.565 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -5.218 4.561 1.035 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -4.160 4.837 -0.055 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -3.668 5.950 -0.234 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 -0.855 -2.853 -4.792 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -3.751 3.817 -0.863 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -2.963 4.077 -1.450 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 -1.100 8.421 0.845 0.00 0.00 +0.232 C ATOM 67 O LIG 1 -0.620 9.546 0.970 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 -2.204 8.223 0.077 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -2.614 9.020 -0.401 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -2.688 7.332 -0.026 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 37 71 ATOM 71 C LIG 1 7.009 1.873 2.043 0.00 0.00 +0.033 C BRANCH 71 72 ATOM 72 C LIG 1 7.360 3.374 2.050 0.00 0.00 +0.023 C BRANCH 72 73 ATOM 73 C LIG 1 8.723 3.650 2.687 0.00 0.00 +0.115 C BRANCH 73 74 ATOM 74 N LIG 1 9.788 3.168 1.825 0.00 0.00 -0.356 N ATOM 75 H LIG 1 9.646 3.411 0.850 0.00 0.00 +0.162 HD BRANCH 74 76 ATOM 76 C LIG 1 11.098 3.251 2.144 0.00 0.00 +0.188 C ATOM 77 N LIG 1 11.638 3.550 3.265 0.00 0.00 -0.269 NA ATOM 78 H LIG 1 10.908 3.732 3.957 0.00 0.00 +0.190 HD BRANCH 76 79 ATOM 79 N LIG 1 11.882 2.963 1.088 0.00 0.00 -0.370 N ATOM 80 H LIG 1 12.849 2.919 1.401 0.00 0.00 +0.159 HD ATOM 81 H LIG 1 11.618 2.091 0.646 0.00 0.00 +0.159 HD ENDBRANCH 76 79 ENDBRANCH 74 76 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 37 71 BRANCH 60 82 ATOM 82 C LIG 1 -5.897 5.847 1.553 0.00 0.00 +0.067 C BRANCH 82 83 ATOM 83 C LIG 1 -7.108 6.201 0.711 0.00 0.00 -0.045 A ATOM 84 C LIG 1 -8.395 5.860 1.145 0.00 0.00 +0.007 A ATOM 85 C LIG 1 -9.504 6.132 0.343 0.00 0.00 +0.045 A ATOM 86 C LIG 1 -9.329 6.733 -0.898 0.00 0.00 +0.117 A ATOM 87 C LIG 1 -8.061 7.084 -1.345 0.00 0.00 +0.045 A ATOM 88 C LIG 1 -6.952 6.823 -0.538 0.00 0.00 +0.007 A BRANCH 86 89 ATOM 89 O LIG 1 -10.438 6.960 -1.661 0.00 0.00 -0.507 OA ATOM 90 H LIG 1 -10.148 7.213 -2.549 0.00 0.00 +0.292 HD ENDBRANCH 86 89 ENDBRANCH 82 83 ENDBRANCH 60 82 BRANCH 27 91 ATOM 91 C LIG 1 4.976 -3.825 -1.372 0.00 0.00 +0.032 C BRANCH 91 92 ATOM 92 C LIG 1 5.870 -4.748 -2.211 0.00 0.00 +0.003 C BRANCH 92 93 ATOM 93 C LIG 1 6.404 -5.955 -1.431 0.00 0.00 +0.015 C BRANCH 93 94 ATOM 94 C LIG 1 7.285 -5.570 -0.242 0.00 0.00 +0.077 C BRANCH 94 95 ATOM 95 N LIG 1 7.951 -6.750 0.304 0.00 0.00 -0.330 NA ATOM 96 H LIG 1 8.543 -6.468 1.085 0.00 0.00 +0.118 HD ATOM 97 H LIG 1 8.579 -7.142 -0.397 0.00 0.00 +0.118 HD ENDBRANCH 94 95 ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 27 91 BRANCH 32 98 ATOM 98 C LIG 1 7.597 -0.972 -0.246 0.00 0.00 +0.152 C BRANCH 98 99 ATOM 99 C LIG 1 7.429 -1.481 1.159 0.00 0.00 +0.307 C ATOM 100 O LIG 1 8.297 -1.454 2.018 0.00 0.00 -0.251 OA BRANCH 99 101 ATOM 101 O LIG 1 6.237 -2.044 1.415 0.00 0.00 -0.481 OA ATOM 102 H LIG 1 6.298 -2.393 2.333 0.00 0.00 +0.295 HD ENDBRANCH 99 101 ENDBRANCH 98 99 ENDBRANCH 32 98 BRANCH 16 103 ATOM 103 C LIG 1 -0.220 -6.557 -2.105 0.00 0.00 +0.033 C BRANCH 103 104 ATOM 104 C LIG 1 0.548 -7.308 -1.000 0.00 0.00 +0.023 C BRANCH 104 105 ATOM 105 C LIG 1 1.590 -6.454 -0.277 0.00 0.00 +0.115 C BRANCH 105 106 ATOM 106 N LIG 1 2.476 -7.291 0.514 0.00 0.00 -0.356 N ATOM 107 H LIG 1 2.010 -8.069 0.971 0.00 0.00 +0.162 HD BRANCH 106 108 ATOM 108 C LIG 1 3.431 -6.783 1.331 0.00 0.00 +0.188 C ATOM 109 N LIG 1 3.777 -5.562 1.487 0.00 0.00 -0.269 NA ATOM 110 H LIG 1 3.193 -4.964 0.900 0.00 0.00 +0.190 HD BRANCH 108 111 ATOM 111 N LIG 1 4.050 -7.750 2.030 0.00 0.00 -0.370 N ATOM 112 H LIG 1 4.854 -7.356 2.516 0.00 0.00 +0.159 HD ATOM 113 H LIG 1 4.362 -8.509 1.435 0.00 0.00 +0.159 HD ENDBRANCH 108 111 ENDBRANCH 106 108 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 16 103 BRANCH 11 114 ATOM 114 C LIG 1 -4.707 -4.545 -0.599 0.00 0.00 +0.067 C BRANCH 114 115 ATOM 115 C LIG 1 -5.003 -5.684 0.354 0.00 0.00 -0.042 A ATOM 116 C LIG 1 -4.913 -7.006 -0.089 0.00 0.00 +0.023 A ATOM 117 C LIG 1 -5.186 -8.026 0.809 0.00 0.00 +0.111 A ATOM 118 N LIG 1 -5.531 -7.823 2.094 0.00 0.00 -0.263 NA ATOM 119 C LIG 1 -5.637 -6.540 2.497 0.00 0.00 +0.111 A ATOM 120 C LIG 1 -5.389 -5.449 1.675 0.00 0.00 +0.023 A ENDBRANCH 114 115 ENDBRANCH 11 114 BRANCH 6 121 ATOM 121 C LIG 1 -4.646 -0.543 0.870 0.00 0.00 +0.033 C BRANCH 121 122 ATOM 122 C LIG 1 -4.834 -0.440 2.389 0.00 0.00 +0.023 C BRANCH 122 123 ATOM 123 C LIG 1 -6.319 -0.465 2.757 0.00 0.00 +0.115 C BRANCH 123 124 ATOM 124 N LIG 1 -6.470 -0.690 4.186 0.00 0.00 -0.356 N ATOM 125 H LIG 1 -6.016 0.019 4.753 0.00 0.00 +0.162 HD BRANCH 124 126 ATOM 126 C LIG 1 -7.666 -1.078 4.689 0.00 0.00 +0.188 C ATOM 127 N LIG 1 -8.676 -1.436 3.981 0.00 0.00 -0.269 NA ATOM 128 H LIG 1 -9.455 -1.671 4.597 0.00 0.00 +0.190 HD BRANCH 126 129 ATOM 129 N LIG 1 -7.677 -1.057 6.035 0.00 0.00 -0.370 N ATOM 130 H LIG 1 -6.788 -1.314 6.454 0.00 0.00 +0.159 HD ATOM 131 H LIG 1 -8.438 -1.566 6.464 0.00 0.00 +0.159 HD ENDBRANCH 126 129 ENDBRANCH 124 126 ENDBRANCH 123 124 ENDBRANCH 122 123 ENDBRANCH 121 122 ENDBRANCH 6 121 BRANCH 1 132 ATOM 132 C LIG 1 -4.229 1.687 -1.994 0.00 0.00 +0.034 C BRANCH 132 134 ATOM 133 C LIG 1 -5.974 0.980 -3.658 0.00 0.00 +0.007 C ATOM 134 C LIG 1 -5.608 2.036 -2.604 0.00 0.00 -0.015 C ATOM 135 C LIG 1 -5.654 3.417 -3.257 0.00 0.00 +0.007 C ENDBRANCH 132 134 ENDBRANCH 1 132 TORSDOF 34