REMARK Name = BDB061502 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.200 -4.488 1.325 0.00 0.00 +0.163 C ATOM 2 C LIG 1 -6.754 -3.685 2.507 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -6.824 -4.181 3.635 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -7.181 -2.402 2.333 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -7.385 -1.977 3.229 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -6.839 -1.463 1.250 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -5.474 -0.806 1.619 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -4.624 -1.437 2.252 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -5.243 0.448 1.126 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -6.018 1.005 0.763 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -3.982 1.183 1.236 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -2.930 0.643 0.241 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -2.982 -0.486 -0.258 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -1.796 1.367 -0.023 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -1.204 0.738 -0.554 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -1.695 2.743 -0.554 0.00 0.00 +0.163 C ATOM 17 C LIG 1 -2.074 3.973 0.320 0.00 0.00 +0.234 C ATOM 18 O LIG 1 -3.065 4.024 1.049 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 -1.359 5.135 0.162 0.00 0.00 -0.302 N ATOM 20 H LIG 1 -1.748 5.862 0.766 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 0.111 5.241 0.091 0.00 0.00 +0.159 C ATOM 22 C LIG 1 0.556 6.018 1.352 0.00 0.00 +0.237 C ATOM 23 O LIG 1 -0.255 6.759 1.921 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 1.854 5.914 1.785 0.00 0.00 -0.288 N ATOM 25 C LIG 1 2.954 5.089 1.245 0.00 0.00 +0.162 C ATOM 26 C LIG 1 4.180 5.748 1.874 0.00 0.00 +0.033 C ATOM 27 C LIG 1 3.689 6.156 3.255 0.00 0.00 +0.021 C ATOM 28 C LIG 1 2.757 3.598 1.621 0.00 0.00 +0.234 C ATOM 29 O LIG 1 1.823 3.246 2.354 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 3.490 2.586 1.081 0.00 0.00 -0.302 N ATOM 31 H LIG 1 3.232 1.722 1.547 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 4.768 2.504 0.343 0.00 0.00 +0.159 C ATOM 33 C LIG 1 5.939 2.490 1.353 0.00 0.00 +0.234 C ATOM 34 O LIG 1 5.858 3.049 2.449 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 7.139 1.928 1.017 0.00 0.00 -0.302 N ATOM 36 H LIG 1 7.761 2.027 1.821 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 7.314 0.615 0.349 0.00 0.00 +0.169 C ATOM 38 C LIG 1 7.220 -0.450 1.477 0.00 0.00 +0.234 C ATOM 39 O LIG 1 7.378 -0.132 2.662 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 6.943 -1.761 1.220 0.00 0.00 -0.302 N ATOM 41 H LIG 1 6.949 -2.286 2.088 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 7.286 -2.525 0.015 0.00 0.00 +0.159 C ATOM 43 C LIG 1 6.241 -2.293 -1.102 0.00 0.00 +0.234 C ATOM 44 O LIG 1 6.495 -1.472 -1.994 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 4.991 -2.819 -1.095 0.00 0.00 -0.305 N ATOM 46 H LIG 1 4.505 -2.642 -1.967 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 4.406 -3.865 -0.266 0.00 0.00 +0.200 C ATOM 48 C LIG 1 4.646 -5.250 -0.886 0.00 0.00 +0.231 C ATOM 49 O LIG 1 5.663 -5.511 -1.528 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 3.744 -6.255 -0.674 0.00 0.00 -0.305 N ATOM 51 H LIG 1 4.005 -7.085 -1.192 0.00 0.00 +0.149 HD ATOM 52 C LIG 1 2.321 -6.095 -0.406 0.00 0.00 +0.200 C ATOM 53 C LIG 1 1.607 -5.660 -1.691 0.00 0.00 +0.231 C ATOM 54 O LIG 1 2.150 -4.934 -2.525 0.00 0.00 -0.274 OA ATOM 55 N LIG 1 0.318 -6.039 -1.910 0.00 0.00 -0.302 N ATOM 56 H LIG 1 -0.029 -5.614 -2.767 0.00 0.00 +0.150 HD ATOM 57 C LIG 1 -0.698 -6.247 -0.869 0.00 0.00 +0.168 C ATOM 58 C LIG 1 -2.110 -6.076 -1.461 0.00 0.00 +0.101 C ATOM 59 S LIG 1 -2.461 -4.291 -1.665 0.00 0.00 -0.149 S ATOM 60 C LIG 1 -3.882 -4.114 -0.540 0.00 0.00 +0.164 C ATOM 61 C LIG 1 -3.700 -4.716 0.852 0.00 0.00 +0.223 C ATOM 62 O LIG 1 -2.632 -5.152 1.291 0.00 0.00 -0.275 OA ATOM 63 C LIG 1 2.276 6.637 2.978 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -4.810 -4.825 1.646 0.00 0.00 -0.303 N ATOM 65 H LIG 1 -4.629 -5.142 2.594 0.00 0.00 +0.149 HD ENDROOT BRANCH 57 66 ATOM 66 C LIG 1 -0.632 -7.624 -0.187 0.00 0.00 +0.232 C ATOM 67 O LIG 1 -0.047 -8.601 -0.641 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 -1.299 -7.693 1.008 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -1.282 -8.556 1.536 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -1.780 -6.882 1.399 0.00 0.00 +0.145 HD ENDBRANCH 57 66 BRANCH 6 71 ATOM 71 C LIG 1 -8.008 -0.492 1.030 0.00 0.00 +0.034 C BRANCH 71 72 ATOM 72 C LIG 1 -9.369 -1.162 0.738 0.00 0.00 -0.015 C ATOM 73 C LIG 1 -10.450 -0.088 0.596 0.00 0.00 +0.007 C ATOM 74 C LIG 1 -9.337 -2.028 -0.525 0.00 0.00 +0.007 C ENDBRANCH 71 72 ENDBRANCH 6 71 BRANCH 11 75 ATOM 75 C LIG 1 -3.351 1.239 2.639 0.00 0.00 +0.033 C BRANCH 75 76 ATOM 76 C LIG 1 -4.256 1.583 3.825 0.00 0.00 +0.023 C BRANCH 76 77 ATOM 77 C LIG 1 -4.946 2.945 3.756 0.00 0.00 +0.115 C BRANCH 77 78 ATOM 78 N LIG 1 -6.215 2.845 3.071 0.00 0.00 -0.356 N ATOM 79 H LIG 1 -6.711 1.979 3.256 0.00 0.00 +0.162 HD BRANCH 78 80 ATOM 80 C LIG 1 -6.524 3.329 1.856 0.00 0.00 +0.188 C ATOM 81 N LIG 1 -7.331 2.682 1.089 0.00 0.00 -0.269 NA ATOM 82 H LIG 1 -7.422 3.268 0.250 0.00 0.00 +0.190 HD BRANCH 80 83 ATOM 83 N LIG 1 -5.956 4.485 1.475 0.00 0.00 -0.370 N ATOM 84 H LIG 1 -5.944 5.119 2.266 0.00 0.00 +0.159 HD ATOM 85 H LIG 1 -4.954 4.351 1.296 0.00 0.00 +0.159 HD ENDBRANCH 80 83 ENDBRANCH 78 80 ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 11 75 BRANCH 42 86 ATOM 86 C LIG 1 7.609 -3.985 0.360 0.00 0.00 +0.033 C BRANCH 86 87 ATOM 87 C LIG 1 8.983 -4.148 1.038 0.00 0.00 +0.023 C BRANCH 87 88 ATOM 88 C LIG 1 10.136 -4.297 0.038 0.00 0.00 +0.115 C BRANCH 88 89 ATOM 89 N LIG 1 10.129 -5.614 -0.591 0.00 0.00 -0.356 N ATOM 90 H LIG 1 9.317 -5.760 -1.189 0.00 0.00 +0.162 HD BRANCH 89 91 ATOM 91 C LIG 1 10.379 -6.761 0.080 0.00 0.00 +0.188 C ATOM 92 N LIG 1 9.654 -7.800 -0.122 0.00 0.00 -0.269 NA ATOM 93 H LIG 1 9.971 -8.560 0.481 0.00 0.00 +0.190 HD BRANCH 91 94 ATOM 94 N LIG 1 11.419 -6.726 0.933 0.00 0.00 -0.370 N ATOM 95 H LIG 1 12.171 -6.143 0.580 0.00 0.00 +0.159 HD ATOM 96 H LIG 1 11.769 -7.635 1.204 0.00 0.00 +0.159 HD ENDBRANCH 91 94 ENDBRANCH 89 91 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 42 86 BRANCH 37 97 ATOM 97 C LIG 1 8.638 0.602 -0.410 0.00 0.00 +0.152 C BRANCH 97 98 ATOM 98 C LIG 1 9.802 0.310 0.487 0.00 0.00 +0.307 C ATOM 99 O LIG 1 10.271 -0.794 0.715 0.00 0.00 -0.251 OA BRANCH 98 100 ATOM 100 O LIG 1 10.299 1.417 1.071 0.00 0.00 -0.481 OA ATOM 101 H LIG 1 11.019 1.096 1.654 0.00 0.00 +0.295 HD ENDBRANCH 98 100 ENDBRANCH 97 98 ENDBRANCH 37 97 BRANCH 32 102 ATOM 102 C LIG 1 4.919 3.559 -0.757 0.00 0.00 +0.032 C BRANCH 102 103 ATOM 103 C LIG 1 6.003 3.253 -1.793 0.00 0.00 +0.003 C BRANCH 103 104 ATOM 104 C LIG 1 6.006 4.324 -2.893 0.00 0.00 +0.015 C BRANCH 104 105 ATOM 105 C LIG 1 7.098 4.120 -3.946 0.00 0.00 +0.077 C BRANCH 105 106 ATOM 106 N LIG 1 8.440 4.288 -3.408 0.00 0.00 -0.330 NA ATOM 107 H LIG 1 8.630 3.589 -2.694 0.00 0.00 +0.118 HD ATOM 108 H LIG 1 8.528 5.197 -2.955 0.00 0.00 +0.118 HD ENDBRANCH 105 106 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 32 102 BRANCH 21 109 ATOM 109 C LIG 1 0.543 5.897 -1.230 0.00 0.00 +0.033 C BRANCH 109 110 ATOM 110 C LIG 1 0.024 7.322 -1.493 0.00 0.00 +0.023 C BRANCH 110 111 ATOM 111 C LIG 1 0.909 8.418 -0.891 0.00 0.00 +0.115 C BRANCH 111 112 ATOM 112 N LIG 1 0.368 9.730 -1.218 0.00 0.00 -0.356 N ATOM 113 H LIG 1 0.041 9.798 -2.173 0.00 0.00 +0.162 HD BRANCH 112 114 ATOM 114 C LIG 1 0.905 10.881 -0.754 0.00 0.00 +0.188 C ATOM 115 N LIG 1 0.891 11.995 -1.391 0.00 0.00 -0.269 NA ATOM 116 H LIG 1 0.412 11.881 -2.284 0.00 0.00 +0.190 HD BRANCH 114 117 ATOM 117 N LIG 1 1.474 10.827 0.464 0.00 0.00 -0.370 N ATOM 118 H LIG 1 1.698 11.770 0.770 0.00 0.00 +0.159 HD ATOM 119 H LIG 1 0.882 10.370 1.144 0.00 0.00 +0.159 HD ENDBRANCH 114 117 ENDBRANCH 112 114 ENDBRANCH 111 112 ENDBRANCH 110 111 ENDBRANCH 109 110 ENDBRANCH 21 109 BRANCH 1 120 ATOM 120 C LIG 1 -7.060 -5.754 1.163 0.00 0.00 +0.067 C BRANCH 120 123 ATOM 121 C LIG 1 -7.093 -6.792 -2.512 0.00 0.00 +0.120 A ATOM 122 C LIG 1 -7.395 -6.131 -1.319 0.00 0.00 +0.049 A ATOM 123 C LIG 1 -6.761 -6.501 -0.119 0.00 0.00 -0.042 A ATOM 124 C LIG 1 -5.826 -7.544 -0.131 0.00 0.00 +0.004 A ATOM 125 C LIG 1 -5.526 -8.206 -1.318 0.00 0.00 +0.004 A ATOM 126 C LIG 1 -6.155 -7.827 -2.503 0.00 0.00 +0.045 A BRANCH 121 128 ATOM 127 C LIG 1 -8.592 -5.478 -3.808 0.00 0.00 +0.277 C ATOM 128 O LIG 1 -7.638 -6.530 -3.739 0.00 0.00 -0.495 OA ENDBRANCH 121 128 ENDBRANCH 120 123 ENDBRANCH 1 120 BRANCH 16 129 ATOM 129 C LIG 1 -2.249 2.906 -1.991 0.00 0.00 +0.067 C BRANCH 129 130 ATOM 130 C LIG 1 -3.737 2.726 -2.167 0.00 0.00 -0.045 A ATOM 131 C LIG 1 -4.623 3.778 -1.911 0.00 0.00 +0.004 A ATOM 132 C LIG 1 -5.998 3.601 -2.073 0.00 0.00 +0.000 A ATOM 133 C LIG 1 -6.503 2.370 -2.488 0.00 0.00 +0.000 A ATOM 134 C LIG 1 -5.631 1.319 -2.752 0.00 0.00 +0.000 A ATOM 135 C LIG 1 -4.256 1.497 -2.603 0.00 0.00 +0.004 A ENDBRANCH 129 130 ENDBRANCH 16 129 TORSDOF 34