REMARK Name = BDB061496 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.827 2.432 -0.895 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -4.701 1.410 -0.593 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -3.505 1.650 -0.766 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -5.156 0.245 -0.007 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -6.156 0.167 0.158 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -4.390 -1.010 0.060 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -4.904 -1.865 -1.130 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -5.930 -1.552 -1.748 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -4.232 -2.969 -1.551 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -4.635 -3.361 -2.402 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -3.331 -3.913 -0.865 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -2.394 -4.540 -1.922 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -2.619 -4.402 -3.139 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -1.331 -5.311 -1.544 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -0.891 -5.714 -2.376 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.337 -5.065 -0.478 0.00 0.00 +0.159 C ATOM 17 C LIG 1 0.944 -5.855 -0.869 0.00 0.00 +0.237 C ATOM 18 O LIG 1 0.898 -6.722 -1.746 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 2.064 -5.707 -0.075 0.00 0.00 -0.288 N ATOM 20 C LIG 1 2.571 -4.487 0.587 0.00 0.00 +0.162 C ATOM 21 C LIG 1 3.460 -5.114 1.659 0.00 0.00 +0.033 C ATOM 22 C LIG 1 4.125 -6.288 0.930 0.00 0.00 +0.021 C ATOM 23 C LIG 1 3.338 -3.641 -0.482 0.00 0.00 +0.234 C ATOM 24 O LIG 1 2.956 -3.624 -1.651 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 4.430 -2.912 -0.039 0.00 0.00 -0.302 N ATOM 26 H LIG 1 4.670 -2.935 0.939 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 5.519 -2.491 -0.945 0.00 0.00 +0.159 C ATOM 28 C LIG 1 5.180 -1.232 -1.777 0.00 0.00 +0.234 C ATOM 29 O LIG 1 4.294 -1.213 -2.630 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 5.859 -0.067 -1.583 0.00 0.00 -0.302 N ATOM 31 H LIG 1 5.562 0.646 -2.239 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 6.888 0.344 -0.604 0.00 0.00 +0.169 C ATOM 33 C LIG 1 6.809 1.884 -0.628 0.00 0.00 +0.234 C ATOM 34 O LIG 1 6.781 2.497 -1.704 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 6.721 2.619 0.507 0.00 0.00 -0.302 N ATOM 36 H LIG 1 6.697 3.614 0.307 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 6.707 2.189 1.898 0.00 0.00 +0.159 C ATOM 38 C LIG 1 5.313 1.708 2.362 0.00 0.00 +0.234 C ATOM 39 O LIG 1 5.209 0.628 2.958 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 4.187 2.450 2.219 0.00 0.00 -0.305 N ATOM 41 H LIG 1 3.394 2.036 2.693 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 3.957 3.759 1.617 0.00 0.00 +0.200 C ATOM 43 C LIG 1 4.095 4.928 2.612 0.00 0.00 +0.231 C ATOM 44 O LIG 1 4.560 4.786 3.742 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 3.752 6.170 2.165 0.00 0.00 -0.305 N ATOM 46 H LIG 1 3.868 6.915 2.846 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 2.806 6.444 1.089 0.00 0.00 +0.200 C ATOM 48 C LIG 1 2.374 7.915 1.106 0.00 0.00 +0.231 C ATOM 49 O LIG 1 3.084 8.791 1.601 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 1.155 8.246 0.578 0.00 0.00 -0.302 N ATOM 51 H LIG 1 0.992 9.241 0.534 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 0.338 7.440 -0.338 0.00 0.00 +0.168 C ATOM 53 C LIG 1 -1.074 7.192 0.217 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -1.034 6.016 1.633 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -2.766 5.409 1.560 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -3.805 6.514 1.728 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -3.533 7.673 2.040 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -5.120 6.203 1.540 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -5.691 7.041 1.480 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -5.662 4.979 0.919 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -5.212 4.902 -0.565 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -4.634 5.846 -1.115 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 3.076 -6.752 -0.077 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -5.327 3.751 -1.278 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -4.795 3.806 -2.136 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 0.240 8.202 -1.671 0.00 0.00 +0.232 C ATOM 67 O LIG 1 0.555 9.381 -1.815 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 -0.231 7.486 -2.736 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -0.777 6.638 -2.619 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -0.374 8.003 -3.600 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 60 71 ATOM 71 C LIG 1 -7.186 4.886 1.131 0.00 0.00 +0.067 C BRANCH 71 72 ATOM 72 C LIG 1 -8.009 6.018 0.562 0.00 0.00 -0.042 A ATOM 73 C LIG 1 -8.401 6.005 -0.782 0.00 0.00 +0.042 A ATOM 74 C LIG 1 -9.224 7.016 -1.282 0.00 0.00 +0.124 A ATOM 75 F LIG 1 -9.649 6.953 -2.554 0.00 0.00 -0.205 F ATOM 76 C LIG 1 -9.658 8.052 -0.467 0.00 0.00 +0.038 A ATOM 77 C LIG 1 -9.264 8.090 0.869 0.00 0.00 +0.003 A ATOM 78 C LIG 1 -8.446 7.073 1.380 0.00 0.00 +0.004 A ENDBRANCH 71 72 ENDBRANCH 60 71 BRANCH 37 79 ATOM 79 C LIG 1 7.239 3.285 2.837 0.00 0.00 +0.033 C BRANCH 79 80 ATOM 80 C LIG 1 8.773 3.356 2.897 0.00 0.00 +0.023 C BRANCH 80 81 ATOM 81 C LIG 1 9.415 4.032 1.678 0.00 0.00 +0.115 C BRANCH 81 82 ATOM 82 N LIG 1 10.860 3.897 1.759 0.00 0.00 -0.356 N ATOM 83 H LIG 1 11.123 2.919 1.819 0.00 0.00 +0.162 HD BRANCH 82 84 ATOM 84 C LIG 1 11.724 4.617 1.008 0.00 0.00 +0.188 C ATOM 85 N LIG 1 12.891 4.209 0.666 0.00 0.00 -0.269 NA ATOM 86 H LIG 1 13.052 3.276 1.046 0.00 0.00 +0.190 HD BRANCH 84 87 ATOM 87 N LIG 1 11.318 5.844 0.626 0.00 0.00 -0.370 N ATOM 88 H LIG 1 12.102 6.340 0.223 0.00 0.00 +0.159 HD ATOM 89 H LIG 1 10.910 6.365 1.389 0.00 0.00 +0.159 HD ENDBRANCH 84 87 ENDBRANCH 82 84 ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 37 79 BRANCH 27 90 ATOM 90 C LIG 1 5.954 -3.660 -1.860 0.00 0.00 +0.032 C BRANCH 90 91 ATOM 91 C LIG 1 7.404 -3.547 -2.356 0.00 0.00 +0.003 C BRANCH 91 92 ATOM 92 C LIG 1 7.788 -4.761 -3.204 0.00 0.00 +0.015 C BRANCH 92 93 ATOM 93 C LIG 1 9.198 -4.663 -3.784 0.00 0.00 +0.077 C BRANCH 93 94 ATOM 94 N LIG 1 10.212 -4.648 -2.740 0.00 0.00 -0.330 NA ATOM 95 H LIG 1 11.129 -4.511 -3.167 0.00 0.00 +0.118 HD ATOM 96 H LIG 1 10.239 -5.560 -2.289 0.00 0.00 +0.118 HD ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 90 91 ENDBRANCH 27 90 BRANCH 32 97 ATOM 97 C LIG 1 8.277 -0.080 -1.077 0.00 0.00 +0.152 C BRANCH 97 98 ATOM 98 C LIG 1 9.274 -0.047 0.047 0.00 0.00 +0.307 C ATOM 99 O LIG 1 9.482 0.879 0.809 0.00 0.00 -0.251 OA BRANCH 98 100 ATOM 100 O LIG 1 9.968 -1.194 0.147 0.00 0.00 -0.481 OA ATOM 101 H LIG 1 10.622 -1.052 0.865 0.00 0.00 +0.295 HD ENDBRANCH 98 100 ENDBRANCH 97 98 ENDBRANCH 32 97 BRANCH 16 102 ATOM 102 C LIG 1 -0.797 -5.563 0.911 0.00 0.00 +0.033 C BRANCH 102 103 ATOM 103 C LIG 1 -1.066 -7.078 0.942 0.00 0.00 +0.023 C BRANCH 103 104 ATOM 104 C LIG 1 -1.499 -7.573 2.325 0.00 0.00 +0.115 C BRANCH 104 105 ATOM 105 N LIG 1 -1.705 -9.021 2.302 0.00 0.00 -0.356 N ATOM 106 H LIG 1 -0.882 -9.474 1.919 0.00 0.00 +0.162 HD BRANCH 105 107 ATOM 107 C LIG 1 -2.783 -9.542 1.682 0.00 0.00 +0.188 C ATOM 108 N LIG 1 -2.663 -10.237 0.610 0.00 0.00 -0.269 NA ATOM 109 H LIG 1 -3.594 -10.514 0.285 0.00 0.00 +0.190 HD BRANCH 107 110 ATOM 110 N LIG 1 -3.948 -9.261 2.289 0.00 0.00 -0.370 N ATOM 111 H LIG 1 -4.705 -9.883 2.033 0.00 0.00 +0.159 HD ATOM 112 H LIG 1 -3.822 -9.252 3.298 0.00 0.00 +0.159 HD ENDBRANCH 107 110 ENDBRANCH 105 107 ENDBRANCH 104 105 ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 16 102 BRANCH 11 113 ATOM 113 C LIG 1 -4.159 -5.018 -0.153 0.00 0.00 +0.067 C BRANCH 113 114 ATOM 114 C LIG 1 -5.123 -5.786 -1.038 0.00 0.00 -0.045 A ATOM 115 C LIG 1 -4.708 -6.940 -1.717 0.00 0.00 +0.004 A ATOM 116 C LIG 1 -5.583 -7.619 -2.564 0.00 0.00 +0.000 A ATOM 117 C LIG 1 -6.890 -7.164 -2.731 0.00 0.00 +0.000 A ATOM 118 C LIG 1 -7.320 -6.028 -2.046 0.00 0.00 +0.000 A ATOM 119 C LIG 1 -6.443 -5.343 -1.203 0.00 0.00 +0.004 A ENDBRANCH 113 114 ENDBRANCH 11 113 BRANCH 6 120 ATOM 120 C LIG 1 -4.637 -1.710 1.402 0.00 0.00 +0.033 C BRANCH 120 121 ATOM 121 C LIG 1 -4.280 -0.860 2.632 0.00 0.00 +0.023 C BRANCH 121 122 ATOM 122 C LIG 1 -5.471 -0.627 3.564 0.00 0.00 +0.115 C BRANCH 122 123 ATOM 123 N LIG 1 -6.381 0.366 3.025 0.00 0.00 -0.356 N ATOM 124 H LIG 1 -5.903 1.211 2.720 0.00 0.00 +0.162 HD BRANCH 123 125 ATOM 125 C LIG 1 -7.482 0.138 2.289 0.00 0.00 +0.188 C ATOM 126 N LIG 1 -7.783 0.942 1.336 0.00 0.00 -0.269 NA ATOM 127 H LIG 1 -8.643 0.616 0.885 0.00 0.00 +0.190 HD BRANCH 125 128 ATOM 128 N LIG 1 -8.204 -0.949 2.593 0.00 0.00 -0.370 N ATOM 129 H LIG 1 -9.152 -0.951 2.236 0.00 0.00 +0.159 HD ATOM 130 H LIG 1 -8.204 -1.175 3.582 0.00 0.00 +0.159 HD ENDBRANCH 125 128 ENDBRANCH 123 125 ENDBRANCH 122 123 ENDBRANCH 121 122 ENDBRANCH 120 121 ENDBRANCH 6 120 BRANCH 1 131 ATOM 131 C LIG 1 -6.864 1.921 -1.917 0.00 0.00 +0.034 C BRANCH 131 133 ATOM 132 C LIG 1 -5.740 2.582 -4.150 0.00 0.00 +0.007 C ATOM 133 C LIG 1 -6.352 1.462 -3.308 0.00 0.00 -0.015 C ATOM 134 C LIG 1 -7.519 0.844 -4.082 0.00 0.00 +0.007 C ENDBRANCH 131 133 ENDBRANCH 1 131 TORSDOF 33