REMARK Name = BDB061522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.442 0.313 -0.640 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -6.916 -1.063 -1.173 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -7.929 -1.182 -1.863 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -6.105 -2.154 -0.960 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -6.223 -2.760 -1.768 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -6.336 -3.035 0.204 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -5.214 -4.088 0.133 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -5.196 -4.934 -0.768 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -4.157 -4.063 0.998 0.00 0.00 -0.303 N ATOM 10 H LIG 1 -3.486 -4.769 0.721 0.00 0.00 +0.149 HD ATOM 11 C LIG 1 -3.618 -2.888 1.686 0.00 0.00 +0.156 C ATOM 12 C LIG 1 -3.086 -3.221 3.071 0.00 0.00 +0.038 C ATOM 13 C LIG 1 -2.642 -2.111 0.774 0.00 0.00 +0.234 C ATOM 14 O LIG 1 -2.983 -0.997 0.354 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 -1.444 -2.595 0.333 0.00 0.00 -0.302 N ATOM 16 H LIG 1 -1.011 -1.831 -0.167 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 -0.450 -3.421 1.038 0.00 0.00 +0.159 C ATOM 18 C LIG 1 1.044 -3.145 0.709 0.00 0.00 +0.237 C ATOM 19 O LIG 1 1.897 -3.553 1.510 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 1.437 -2.525 -0.457 0.00 0.00 -0.288 N ATOM 21 C LIG 1 2.878 -2.265 -0.661 0.00 0.00 +0.162 C ATOM 22 C LIG 1 2.964 -1.759 -2.106 0.00 0.00 +0.033 C ATOM 23 C LIG 1 1.790 -2.456 -2.777 0.00 0.00 +0.021 C ATOM 24 C LIG 1 3.396 -1.180 0.305 0.00 0.00 +0.234 C ATOM 25 O LIG 1 2.654 -0.297 0.748 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 4.725 -1.104 0.623 0.00 0.00 -0.302 N ATOM 27 H LIG 1 4.893 -0.372 1.305 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 5.775 -2.139 0.531 0.00 0.00 +0.159 C ATOM 29 C LIG 1 6.088 -2.429 -0.953 0.00 0.00 +0.234 C ATOM 30 O LIG 1 5.797 -3.491 -1.502 0.00 0.00 -0.274 OA ATOM 31 N LIG 1 6.660 -1.443 -1.710 0.00 0.00 -0.302 N ATOM 32 H LIG 1 6.753 -1.674 -2.698 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 7.312 -0.203 -1.274 0.00 0.00 +0.169 C ATOM 34 C LIG 1 6.876 0.943 -2.211 0.00 0.00 +0.234 C ATOM 35 O LIG 1 6.254 0.748 -3.255 0.00 0.00 -0.274 OA ATOM 36 N LIG 1 7.226 2.230 -1.915 0.00 0.00 -0.302 N ATOM 37 H LIG 1 6.861 2.868 -2.607 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 7.516 2.766 -0.584 0.00 0.00 +0.159 C ATOM 39 C LIG 1 6.204 3.019 0.184 0.00 0.00 +0.234 C ATOM 40 O LIG 1 5.928 2.326 1.175 0.00 0.00 -0.274 OA ATOM 41 N LIG 1 5.305 3.964 -0.201 0.00 0.00 -0.305 N ATOM 42 H LIG 1 4.559 4.101 0.489 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 5.203 4.755 -1.414 0.00 0.00 +0.200 C ATOM 44 C LIG 1 5.098 6.244 -1.096 0.00 0.00 +0.231 C ATOM 45 O LIG 1 6.108 6.937 -0.956 0.00 0.00 -0.274 OA ATOM 46 N LIG 1 3.871 6.814 -0.914 0.00 0.00 -0.305 N ATOM 47 H LIG 1 3.941 7.770 -0.577 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 2.577 6.154 -0.771 0.00 0.00 +0.200 C ATOM 49 C LIG 1 2.387 5.643 0.662 0.00 0.00 +0.231 C ATOM 50 O LIG 1 3.344 5.272 1.351 0.00 0.00 -0.274 OA ATOM 51 N LIG 1 1.140 5.509 1.181 0.00 0.00 -0.302 N ATOM 52 H LIG 1 1.144 5.253 2.174 0.00 0.00 +0.150 HD ATOM 53 C LIG 1 -0.158 5.956 0.654 0.00 0.00 +0.168 C ATOM 54 C LIG 1 -0.766 4.880 -0.262 0.00 0.00 +0.101 C ATOM 55 S LIG 1 -2.078 5.571 -1.330 0.00 0.00 -0.149 S ATOM 56 C LIG 1 -2.694 4.024 -2.077 0.00 0.00 +0.164 C ATOM 57 C LIG 1 -3.879 4.340 -2.978 0.00 0.00 +0.223 C ATOM 58 O LIG 1 -3.732 4.957 -4.035 0.00 0.00 -0.275 OA ATOM 59 N LIG 1 -5.131 3.965 -2.610 0.00 0.00 -0.303 N ATOM 60 H LIG 1 -5.862 4.263 -3.255 0.00 0.00 +0.149 HD ATOM 61 C LIG 1 -5.608 3.212 -1.444 0.00 0.00 +0.163 C ATOM 62 C LIG 1 -6.913 2.504 -1.866 0.00 0.00 +0.234 C ATOM 63 O LIG 1 -7.656 2.989 -2.722 0.00 0.00 -0.274 OA ATOM 64 C LIG 1 0.714 -2.361 -1.711 0.00 0.00 +0.109 C ATOM 65 N LIG 1 -7.293 1.341 -1.264 0.00 0.00 -0.302 N ATOM 66 H LIG 1 -8.135 0.966 -1.701 0.00 0.00 +0.150 HD ENDROOT BRANCH 53 67 ATOM 67 C LIG 1 -1.061 6.223 1.878 0.00 0.00 +0.232 C ATOM 68 O LIG 1 -0.690 6.031 3.037 0.00 0.00 -0.274 OA ATOM 69 N LIG 1 -2.304 6.717 1.638 0.00 0.00 -0.328 N ATOM 70 H LIG 1 -2.926 6.810 2.432 0.00 0.00 +0.145 HD ATOM 71 H LIG 1 -2.689 6.790 0.704 0.00 0.00 +0.145 HD ENDBRANCH 53 67 BRANCH 38 72 ATOM 72 C LIG 1 8.454 3.977 -0.638 0.00 0.00 +0.033 C BRANCH 72 73 ATOM 73 C LIG 1 9.027 4.326 0.741 0.00 0.00 +0.023 C BRANCH 73 74 ATOM 74 C LIG 1 10.055 5.459 0.655 0.00 0.00 +0.115 C BRANCH 74 75 ATOM 75 N LIG 1 10.729 5.628 1.933 0.00 0.00 -0.356 N ATOM 76 H LIG 1 11.257 4.804 2.213 0.00 0.00 +0.162 HD BRANCH 75 77 ATOM 77 C LIG 1 10.186 6.243 3.008 0.00 0.00 +0.188 C ATOM 78 N LIG 1 9.183 7.036 3.062 0.00 0.00 -0.269 NA ATOM 79 H LIG 1 8.801 7.183 2.131 0.00 0.00 +0.190 HD BRANCH 77 80 ATOM 80 N LIG 1 10.847 5.932 4.139 0.00 0.00 -0.370 N ATOM 81 H LIG 1 10.450 6.477 4.902 0.00 0.00 +0.159 HD ATOM 82 H LIG 1 11.842 6.121 4.069 0.00 0.00 +0.159 HD ENDBRANCH 77 80 ENDBRANCH 75 77 ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 38 72 BRANCH 61 83 ATOM 83 C LIG 1 -5.810 4.082 -0.193 0.00 0.00 +0.067 C BRANCH 83 84 ATOM 84 C LIG 1 -6.699 5.293 -0.359 0.00 0.00 -0.045 A ATOM 85 C LIG 1 -6.179 6.506 -0.837 0.00 0.00 +0.007 A ATOM 86 C LIG 1 -7.005 7.618 -1.005 0.00 0.00 +0.045 A ATOM 87 C LIG 1 -8.353 7.525 -0.684 0.00 0.00 +0.117 A ATOM 88 C LIG 1 -8.890 6.340 -0.202 0.00 0.00 +0.045 A ATOM 89 C LIG 1 -8.062 5.226 -0.038 0.00 0.00 +0.007 A BRANCH 87 90 ATOM 90 O LIG 1 -9.199 8.586 -0.856 0.00 0.00 -0.507 OA ATOM 91 H LIG 1 -8.697 9.319 -1.246 0.00 0.00 +0.292 HD ENDBRANCH 87 90 ENDBRANCH 83 84 ENDBRANCH 61 83 BRANCH 33 92 ATOM 92 C LIG 1 8.827 -0.398 -1.251 0.00 0.00 +0.152 C BRANCH 92 93 ATOM 93 C LIG 1 9.427 -0.240 -2.619 0.00 0.00 +0.307 C ATOM 94 O LIG 1 9.227 -0.964 -3.583 0.00 0.00 -0.251 OA BRANCH 93 95 ATOM 95 O LIG 1 10.220 0.843 -2.721 0.00 0.00 -0.481 OA ATOM 96 H LIG 1 10.520 0.836 -3.655 0.00 0.00 +0.295 HD ENDBRANCH 93 95 ENDBRANCH 92 93 ENDBRANCH 33 92 BRANCH 28 97 ATOM 97 C LIG 1 5.471 -3.389 1.379 0.00 0.00 +0.032 C BRANCH 97 98 ATOM 98 C LIG 1 6.733 -4.045 1.969 0.00 0.00 +0.003 C BRANCH 98 99 ATOM 99 C LIG 1 7.640 -4.779 0.975 0.00 0.00 +0.015 C BRANCH 99 100 ATOM 100 C LIG 1 7.030 -6.031 0.336 0.00 0.00 +0.077 C BRANCH 100 101 ATOM 101 N LIG 1 6.679 -7.025 1.341 0.00 0.00 -0.330 NA ATOM 102 H LIG 1 6.339 -7.865 0.875 0.00 0.00 +0.118 HD ATOM 103 H LIG 1 7.510 -7.306 1.859 0.00 0.00 +0.118 HD ENDBRANCH 100 101 ENDBRANCH 99 100 ENDBRANCH 98 99 ENDBRANCH 97 98 ENDBRANCH 28 97 BRANCH 17 104 ATOM 104 C LIG 1 -0.700 -4.941 1.004 0.00 0.00 +0.033 C BRANCH 104 105 ATOM 105 C LIG 1 -0.658 -5.633 -0.368 0.00 0.00 +0.023 C BRANCH 105 106 ATOM 106 C LIG 1 0.658 -6.382 -0.606 0.00 0.00 +0.115 C BRANCH 106 107 ATOM 107 N LIG 1 0.633 -7.136 -1.851 0.00 0.00 -0.356 N ATOM 108 H LIG 1 1.431 -6.946 -2.450 0.00 0.00 +0.162 HD BRANCH 107 109 ATOM 109 C LIG 1 0.208 -8.417 -1.951 0.00 0.00 +0.188 C ATOM 110 N LIG 1 -0.843 -8.940 -1.433 0.00 0.00 -0.269 NA ATOM 111 H LIG 1 -1.366 -8.222 -0.936 0.00 0.00 +0.190 HD BRANCH 109 112 ATOM 112 N LIG 1 1.010 -9.176 -2.725 0.00 0.00 -0.370 N ATOM 113 H LIG 1 1.973 -9.186 -2.418 0.00 0.00 +0.159 HD ATOM 114 H LIG 1 0.641 -10.126 -2.723 0.00 0.00 +0.159 HD ENDBRANCH 109 112 ENDBRANCH 107 109 ENDBRANCH 106 107 ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 17 104 BRANCH 6 115 ATOM 115 C LIG 1 -7.722 -3.707 0.127 0.00 0.00 +0.033 C BRANCH 115 116 ATOM 116 C LIG 1 -8.087 -4.466 1.412 0.00 0.00 +0.023 C BRANCH 116 117 ATOM 117 C LIG 1 -9.582 -4.796 1.487 0.00 0.00 +0.115 C BRANCH 117 118 ATOM 118 N LIG 1 -10.007 -5.661 0.396 0.00 0.00 -0.356 N ATOM 119 H LIG 1 -10.043 -5.178 -0.495 0.00 0.00 +0.162 HD BRANCH 118 120 ATOM 120 C LIG 1 -9.704 -6.976 0.308 0.00 0.00 +0.188 C ATOM 121 N LIG 1 -9.568 -7.611 -0.798 0.00 0.00 -0.269 NA ATOM 122 H LIG 1 -9.697 -6.974 -1.584 0.00 0.00 +0.190 HD BRANCH 120 123 ATOM 123 N LIG 1 -9.569 -7.639 1.470 0.00 0.00 -0.370 N ATOM 124 H LIG 1 -9.441 -8.626 1.264 0.00 0.00 +0.159 HD ATOM 125 H LIG 1 -10.381 -7.527 2.066 0.00 0.00 +0.159 HD ENDBRANCH 120 123 ENDBRANCH 118 120 ENDBRANCH 117 118 ENDBRANCH 116 117 ENDBRANCH 115 116 ENDBRANCH 6 115 BRANCH 1 126 ATOM 126 C LIG 1 -6.382 0.468 0.886 0.00 0.00 +0.034 C BRANCH 126 128 ATOM 127 C LIG 1 -8.765 -0.306 1.457 0.00 0.00 +0.007 C ATOM 128 C LIG 1 -7.711 0.785 1.608 0.00 0.00 -0.015 C ATOM 129 C LIG 1 -7.441 1.027 3.097 0.00 0.00 +0.007 C ENDBRANCH 126 128 ENDBRANCH 1 126 TORSDOF 32