REMARK Name = BDB061527 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.118 -0.460 -1.600 0.00 0.00 +0.159 C ATOM 2 C LIG 1 5.751 -1.888 -1.148 0.00 0.00 +0.234 C ATOM 3 O LIG 1 6.589 -2.779 -1.020 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 4.453 -2.015 -0.713 0.00 0.00 -0.302 N ATOM 5 H LIG 1 3.747 -1.333 -0.962 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 4.026 -3.084 0.188 0.00 0.00 +0.159 C ATOM 7 C LIG 1 2.513 -3.290 -0.031 0.00 0.00 +0.234 C ATOM 8 O LIG 1 1.882 -2.679 -0.892 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 1.932 -4.208 0.815 0.00 0.00 -0.302 N ATOM 10 H LIG 1 2.544 -4.860 1.297 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 0.527 -4.614 0.651 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -0.378 -3.405 0.958 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -0.083 -2.625 1.874 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -1.508 -3.135 0.250 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -1.943 -2.278 0.604 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -2.424 -3.891 -0.616 0.00 0.00 +0.159 C ATOM 17 C LIG 1 -3.470 -4.590 0.280 0.00 0.00 +0.237 C ATOM 18 O LIG 1 -3.149 -5.607 0.912 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 -4.742 -4.064 0.412 0.00 0.00 -0.288 N ATOM 20 C LIG 1 -5.322 -2.805 -0.138 0.00 0.00 +0.162 C ATOM 21 C LIG 1 -6.828 -3.011 0.048 0.00 0.00 +0.033 C ATOM 22 C LIG 1 -7.008 -4.515 0.158 0.00 0.00 +0.021 C ATOM 23 C LIG 1 -4.687 -1.565 0.543 0.00 0.00 +0.234 C ATOM 24 O LIG 1 -3.468 -1.372 0.443 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 -5.330 -0.709 1.380 0.00 0.00 -0.302 N ATOM 26 H LIG 1 -4.620 -0.061 1.718 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 -6.618 -0.009 1.229 0.00 0.00 +0.159 C ATOM 28 C LIG 1 -6.362 1.356 0.527 0.00 0.00 +0.234 C ATOM 29 O LIG 1 -5.239 1.761 0.239 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 -7.510 2.082 0.240 0.00 0.00 -0.302 N ATOM 31 H LIG 1 -8.303 1.877 0.834 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 -7.398 3.506 -0.112 0.00 0.00 +0.169 C ATOM 33 C LIG 1 -7.292 4.291 1.214 0.00 0.00 +0.234 C ATOM 34 O LIG 1 -7.576 3.760 2.294 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 -6.973 5.615 1.210 0.00 0.00 -0.303 N ATOM 36 H LIG 1 -6.769 5.937 2.154 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 -6.372 6.408 0.131 0.00 0.00 +0.156 C ATOM 38 C LIG 1 -6.979 7.808 0.170 0.00 0.00 +0.038 C ATOM 39 C LIG 1 -4.835 6.451 0.296 0.00 0.00 +0.233 C ATOM 40 O LIG 1 -4.242 5.838 1.183 0.00 0.00 -0.274 OA ATOM 41 N LIG 1 -4.167 7.196 -0.650 0.00 0.00 -0.305 N ATOM 42 H LIG 1 -4.669 7.788 -1.306 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 -2.734 7.415 -0.562 0.00 0.00 +0.200 C ATOM 44 C LIG 1 -2.357 8.640 -1.400 0.00 0.00 +0.231 C ATOM 45 O LIG 1 -3.166 9.172 -2.169 0.00 0.00 -0.274 OA ATOM 46 N LIG 1 -1.084 9.121 -1.318 0.00 0.00 -0.305 N ATOM 47 H LIG 1 -0.907 9.950 -1.882 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 0.064 8.497 -0.669 0.00 0.00 +0.200 C ATOM 49 C LIG 1 0.052 8.658 0.857 0.00 0.00 +0.231 C ATOM 50 O LIG 1 -0.707 9.455 1.414 0.00 0.00 -0.274 OA ATOM 51 N LIG 1 0.888 7.925 1.649 0.00 0.00 -0.302 N ATOM 52 H LIG 1 0.755 8.141 2.630 0.00 0.00 +0.150 HD ATOM 53 C LIG 1 1.882 6.877 1.351 0.00 0.00 +0.168 C ATOM 54 C LIG 1 1.315 5.656 0.608 0.00 0.00 +0.101 C ATOM 55 S LIG 1 1.358 4.099 1.573 0.00 0.00 -0.149 S ATOM 56 C LIG 1 2.815 3.283 0.857 0.00 0.00 +0.164 C ATOM 57 C LIG 1 4.110 3.626 1.582 0.00 0.00 +0.223 C ATOM 58 O LIG 1 4.248 4.588 2.344 0.00 0.00 -0.275 OA ATOM 59 N LIG 1 5.200 2.833 1.334 0.00 0.00 -0.303 N ATOM 60 H LIG 1 6.020 3.065 1.886 0.00 0.00 +0.149 HD ATOM 61 C LIG 1 5.496 2.090 0.098 0.00 0.00 +0.163 C ATOM 62 C LIG 1 6.594 1.054 0.405 0.00 0.00 +0.234 C ATOM 63 O LIG 1 7.224 1.077 1.468 0.00 0.00 -0.274 OA ATOM 64 C LIG 1 -5.787 -4.911 0.962 0.00 0.00 +0.109 C ATOM 65 N LIG 1 6.936 0.113 -0.525 0.00 0.00 -0.302 N ATOM 66 H LIG 1 7.617 -0.529 -0.119 0.00 0.00 +0.150 HD ENDROOT BRANCH 53 67 ATOM 67 C LIG 1 3.098 7.463 0.611 0.00 0.00 +0.232 C ATOM 68 O LIG 1 3.031 8.349 -0.234 0.00 0.00 -0.274 OA ATOM 69 N LIG 1 4.300 6.886 0.887 0.00 0.00 -0.328 N ATOM 70 H LIG 1 4.430 6.271 1.695 0.00 0.00 +0.145 HD ATOM 71 H LIG 1 5.127 7.325 0.504 0.00 0.00 +0.145 HD ENDBRANCH 53 67 BRANCH 16 72 ATOM 72 C LIG 1 -1.773 -4.902 -1.564 0.00 0.00 +0.033 C BRANCH 72 73 ATOM 73 C LIG 1 -2.717 -5.357 -2.686 0.00 0.00 +0.023 C BRANCH 73 74 ATOM 74 C LIG 1 -2.165 -6.611 -3.359 0.00 0.00 +0.115 C BRANCH 74 75 ATOM 75 N LIG 1 -2.897 -6.942 -4.571 0.00 0.00 -0.356 N ATOM 76 H LIG 1 -2.256 -7.246 -5.301 0.00 0.00 +0.162 HD BRANCH 75 77 ATOM 77 C LIG 1 -3.998 -7.724 -4.589 0.00 0.00 +0.188 C ATOM 78 N LIG 1 -4.909 -7.854 -3.698 0.00 0.00 -0.269 NA ATOM 79 H LIG 1 -4.710 -7.222 -2.923 0.00 0.00 +0.190 HD BRANCH 77 80 ATOM 80 N LIG 1 -4.056 -8.472 -5.713 0.00 0.00 -0.370 N ATOM 81 H LIG 1 -3.999 -7.905 -6.548 0.00 0.00 +0.159 HD ATOM 82 H LIG 1 -4.925 -8.997 -5.724 0.00 0.00 +0.159 HD ENDBRANCH 77 80 ENDBRANCH 75 77 ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 16 72 BRANCH 27 83 ATOM 83 C LIG 1 -7.213 0.227 2.632 0.00 0.00 +0.032 C BRANCH 83 84 ATOM 84 C LIG 1 -7.913 -0.997 3.232 0.00 0.00 +0.003 C BRANCH 84 85 ATOM 85 C LIG 1 -9.248 -1.357 2.571 0.00 0.00 +0.015 C BRANCH 85 86 ATOM 86 C LIG 1 -10.349 -0.329 2.831 0.00 0.00 +0.077 C BRANCH 86 87 ATOM 87 N LIG 1 -11.587 -0.767 2.197 0.00 0.00 -0.330 NA ATOM 88 H LIG 1 -11.477 -0.799 1.186 0.00 0.00 +0.118 HD ATOM 89 H LIG 1 -12.325 -0.088 2.383 0.00 0.00 +0.118 HD ENDBRANCH 86 87 ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 83 84 ENDBRANCH 27 83 BRANCH 11 90 ATOM 90 C LIG 1 0.172 -5.764 1.609 0.00 0.00 +0.067 C BRANCH 90 91 ATOM 91 C LIG 1 1.104 -6.954 1.498 0.00 0.00 -0.045 A ATOM 92 C LIG 1 1.206 -7.675 0.302 0.00 0.00 +0.004 A ATOM 93 C LIG 1 2.099 -8.743 0.192 0.00 0.00 +0.000 A ATOM 94 C LIG 1 2.892 -9.102 1.281 0.00 0.00 +0.000 A ATOM 95 C LIG 1 2.782 -8.406 2.482 0.00 0.00 +0.000 A ATOM 96 C LIG 1 1.894 -7.334 2.592 0.00 0.00 +0.004 A ENDBRANCH 90 91 ENDBRANCH 11 90 BRANCH 32 97 ATOM 97 C LIG 1 -8.635 3.963 -0.871 0.00 0.00 +0.152 C BRANCH 97 98 ATOM 98 C LIG 1 -8.489 3.641 -2.325 0.00 0.00 +0.307 C ATOM 99 O LIG 1 -8.954 2.669 -2.894 0.00 0.00 -0.251 OA BRANCH 98 100 ATOM 100 O LIG 1 -7.749 4.553 -2.985 0.00 0.00 -0.481 OA ATOM 101 H LIG 1 -7.730 4.221 -3.911 0.00 0.00 +0.295 HD ENDBRANCH 98 100 ENDBRANCH 97 98 ENDBRANCH 32 97 BRANCH 61 102 ATOM 102 C LIG 1 5.912 3.043 -1.045 0.00 0.00 +0.067 C BRANCH 102 103 ATOM 103 C LIG 1 7.257 3.712 -0.853 0.00 0.00 -0.045 A ATOM 104 C LIG 1 8.389 3.223 -1.520 0.00 0.00 +0.007 A ATOM 105 C LIG 1 9.652 3.774 -1.291 0.00 0.00 +0.045 A ATOM 106 C LIG 1 9.783 4.834 -0.403 0.00 0.00 +0.117 A ATOM 107 C LIG 1 8.672 5.356 0.246 0.00 0.00 +0.045 A ATOM 108 C LIG 1 7.412 4.798 0.019 0.00 0.00 +0.007 A BRANCH 106 109 ATOM 109 O LIG 1 11.003 5.380 -0.124 0.00 0.00 -0.507 OA ATOM 110 H LIG 1 11.684 4.843 -0.559 0.00 0.00 +0.292 HD ENDBRANCH 106 109 ENDBRANCH 102 103 ENDBRANCH 61 102 BRANCH 6 111 ATOM 111 C LIG 1 4.334 -2.670 1.641 0.00 0.00 +0.033 C BRANCH 111 112 ATOM 112 C LIG 1 5.088 -3.727 2.461 0.00 0.00 +0.023 C BRANCH 112 113 ATOM 113 C LIG 1 6.465 -4.117 1.925 0.00 0.00 +0.115 C BRANCH 113 114 ATOM 114 N LIG 1 7.283 -2.939 1.652 0.00 0.00 -0.356 N ATOM 115 H LIG 1 7.634 -3.021 0.695 0.00 0.00 +0.162 HD BRANCH 114 116 ATOM 116 C LIG 1 8.302 -2.583 2.463 0.00 0.00 +0.188 C ATOM 117 N LIG 1 9.509 -2.496 2.030 0.00 0.00 -0.269 NA ATOM 118 H LIG 1 10.130 -2.235 2.797 0.00 0.00 +0.190 HD BRANCH 116 119 ATOM 119 N LIG 1 7.940 -2.330 3.734 0.00 0.00 -0.370 N ATOM 120 H LIG 1 8.613 -1.792 4.265 0.00 0.00 +0.159 HD ATOM 121 H LIG 1 7.032 -1.875 3.768 0.00 0.00 +0.159 HD ENDBRANCH 116 119 ENDBRANCH 114 116 ENDBRANCH 113 114 ENDBRANCH 112 113 ENDBRANCH 111 112 ENDBRANCH 6 111 BRANCH 1 122 ATOM 122 C LIG 1 6.792 -0.408 -2.980 0.00 0.00 +0.034 C BRANCH 122 124 ATOM 123 C LIG 1 9.274 -0.768 -2.380 0.00 0.00 +0.007 C ATOM 124 C LIG 1 8.090 -1.204 -3.237 0.00 0.00 -0.015 C ATOM 125 C LIG 1 8.471 -1.061 -4.720 0.00 0.00 +0.007 C ENDBRANCH 122 124 ENDBRANCH 1 122 TORSDOF 28