REMARK Name = BDB061488 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -7.031 2.485 0.727 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -7.492 1.043 1.042 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -8.466 0.869 1.787 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -6.878 -0.071 0.590 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -7.408 -0.901 0.847 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -5.595 -0.361 -0.070 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -5.843 -1.621 -0.950 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -6.970 -2.096 -1.094 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -4.801 -2.133 -1.685 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -5.182 -2.519 -2.544 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -3.954 -3.203 -1.115 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -2.767 -3.477 -2.061 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -2.855 -3.301 -3.277 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -1.592 -3.993 -1.585 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -0.916 -3.953 -2.346 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.982 -3.820 -0.260 0.00 0.00 +0.159 C ATOM 17 C LIG 1 0.571 -3.932 -0.238 0.00 0.00 +0.237 C ATOM 18 O LIG 1 1.198 -3.231 0.572 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 1.244 -4.851 -1.011 0.00 0.00 -0.288 N ATOM 20 C LIG 1 2.720 -4.837 -1.000 0.00 0.00 +0.162 C ATOM 21 C LIG 1 3.103 -6.198 -1.588 0.00 0.00 +0.033 C ATOM 22 C LIG 1 1.970 -6.473 -2.566 0.00 0.00 +0.021 C ATOM 23 C LIG 1 3.274 -3.675 -1.857 0.00 0.00 +0.234 C ATOM 24 O LIG 1 2.548 -2.988 -2.582 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 4.613 -3.404 -1.848 0.00 0.00 -0.302 N ATOM 26 H LIG 1 4.882 -2.633 -2.459 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 5.684 -3.995 -1.027 0.00 0.00 +0.159 C ATOM 28 C LIG 1 6.381 -2.879 -0.204 0.00 0.00 +0.234 C ATOM 29 O LIG 1 7.519 -2.995 0.236 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 5.575 -1.787 0.078 0.00 0.00 -0.302 N ATOM 31 H LIG 1 4.702 -1.800 -0.448 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 6.137 -0.429 0.227 0.00 0.00 +0.169 C ATOM 33 C LIG 1 6.234 0.167 -1.201 0.00 0.00 +0.234 C ATOM 34 O LIG 1 6.008 -0.522 -2.203 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 6.549 1.486 -1.388 0.00 0.00 -0.302 N ATOM 36 H LIG 1 6.441 1.730 -2.369 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 6.357 2.603 -0.459 0.00 0.00 +0.159 C ATOM 38 C LIG 1 4.961 3.224 -0.688 0.00 0.00 +0.234 C ATOM 39 O LIG 1 4.322 3.047 -1.728 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 4.390 4.013 0.270 0.00 0.00 -0.305 N ATOM 41 H LIG 1 3.485 4.360 -0.017 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 4.906 4.423 1.570 0.00 0.00 +0.200 C ATOM 43 C LIG 1 5.444 5.857 1.645 0.00 0.00 +0.231 C ATOM 44 O LIG 1 6.510 6.112 2.215 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 4.699 6.895 1.170 0.00 0.00 -0.305 N ATOM 46 H LIG 1 5.094 7.809 1.374 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 3.303 6.906 0.770 0.00 0.00 +0.200 C ATOM 48 C LIG 1 2.695 8.274 1.092 0.00 0.00 +0.231 C ATOM 49 O LIG 1 3.378 9.204 1.522 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 1.350 8.454 0.925 0.00 0.00 -0.302 N ATOM 51 H LIG 1 1.084 9.422 1.101 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 0.462 7.727 0.010 0.00 0.00 +0.168 C ATOM 53 C LIG 1 -0.792 7.201 0.716 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -0.426 5.904 1.968 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -0.697 4.379 0.993 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -2.073 3.763 1.242 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -2.246 2.558 1.391 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -3.118 4.652 1.191 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -2.916 5.611 0.944 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -4.523 4.245 1.193 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -4.873 3.542 -0.145 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -4.207 3.722 -1.173 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 0.751 -5.982 -1.795 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -5.959 2.719 -0.236 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -6.097 2.371 -1.177 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 0.021 8.732 -1.070 0.00 0.00 +0.232 C ATOM 67 O LIG 1 0.084 9.950 -0.911 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 -0.485 8.211 -2.224 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -0.747 7.243 -2.346 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -0.829 8.878 -2.908 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 60 71 ATOM 71 C LIG 1 -5.432 5.463 1.479 0.00 0.00 +0.067 C BRANCH 71 72 ATOM 72 C LIG 1 -5.113 6.715 0.675 0.00 0.00 -0.045 A ATOM 73 C LIG 1 -5.312 6.766 -0.713 0.00 0.00 +0.004 A ATOM 74 C LIG 1 -4.944 7.897 -1.445 0.00 0.00 +0.000 A ATOM 75 C LIG 1 -4.392 9.001 -0.797 0.00 0.00 +0.000 A ATOM 76 C LIG 1 -4.213 8.976 0.584 0.00 0.00 +0.000 A ATOM 77 C LIG 1 -4.570 7.840 1.317 0.00 0.00 +0.004 A ENDBRANCH 71 72 ENDBRANCH 60 71 BRANCH 37 78 ATOM 78 C LIG 1 7.432 3.672 -0.691 0.00 0.00 +0.033 C BRANCH 78 79 ATOM 79 C LIG 1 8.804 3.258 -0.142 0.00 0.00 +0.023 C BRANCH 79 80 ATOM 80 C LIG 1 9.797 4.426 -0.177 0.00 0.00 +0.115 C BRANCH 80 81 ATOM 81 N LIG 1 9.323 5.462 0.717 0.00 0.00 -0.356 N ATOM 82 H LIG 1 9.253 5.201 1.690 0.00 0.00 +0.162 HD BRANCH 81 83 ATOM 83 C LIG 1 9.514 6.780 0.503 0.00 0.00 +0.188 C ATOM 84 N LIG 1 10.090 7.291 -0.520 0.00 0.00 -0.269 NA ATOM 85 H LIG 1 10.121 8.305 -0.418 0.00 0.00 +0.190 HD BRANCH 83 86 ATOM 86 N LIG 1 8.993 7.511 1.510 0.00 0.00 -0.370 N ATOM 87 H LIG 1 8.151 7.080 1.911 0.00 0.00 +0.159 HD ATOM 88 H LIG 1 8.810 8.478 1.278 0.00 0.00 +0.159 HD ENDBRANCH 83 86 ENDBRANCH 81 83 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 37 78 BRANCH 27 89 ATOM 89 C LIG 1 6.709 -4.702 -1.940 0.00 0.00 +0.032 C BRANCH 89 90 ATOM 90 C LIG 1 7.137 -6.099 -1.463 0.00 0.00 +0.003 C BRANCH 90 91 ATOM 91 C LIG 1 7.786 -6.132 -0.080 0.00 0.00 +0.015 C BRANCH 91 92 ATOM 92 C LIG 1 8.265 -7.529 0.327 0.00 0.00 +0.077 C BRANCH 92 93 ATOM 93 N LIG 1 7.171 -8.469 0.530 0.00 0.00 -0.330 NA ATOM 94 H LIG 1 6.604 -8.543 -0.311 0.00 0.00 +0.118 HD ATOM 95 H LIG 1 6.558 -8.125 1.267 0.00 0.00 +0.118 HD ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 27 89 BRANCH 32 96 ATOM 96 C LIG 1 7.367 -0.317 1.133 0.00 0.00 +0.152 C BRANCH 96 97 ATOM 97 C LIG 1 8.740 -0.372 0.522 0.00 0.00 +0.307 C ATOM 98 O LIG 1 9.774 -0.199 1.156 0.00 0.00 -0.251 OA BRANCH 97 99 ATOM 99 O LIG 1 8.804 -0.605 -0.791 0.00 0.00 -0.481 OA ATOM 100 H LIG 1 9.762 -0.685 -0.981 0.00 0.00 +0.295 HD ENDBRANCH 97 99 ENDBRANCH 96 97 ENDBRANCH 32 96 BRANCH 16 101 ATOM 101 C LIG 1 -1.595 -4.646 0.888 0.00 0.00 +0.033 C BRANCH 101 102 ATOM 102 C LIG 1 -1.642 -6.159 0.673 0.00 0.00 +0.023 C BRANCH 102 103 ATOM 103 C LIG 1 -2.484 -6.853 1.745 0.00 0.00 +0.115 C BRANCH 103 104 ATOM 104 N LIG 1 -2.808 -8.218 1.365 0.00 0.00 -0.356 N ATOM 105 H LIG 1 -3.505 -8.287 0.630 0.00 0.00 +0.162 HD BRANCH 104 106 ATOM 106 C LIG 1 -1.899 -9.217 1.363 0.00 0.00 +0.188 C ATOM 107 N LIG 1 -0.664 -9.096 1.668 0.00 0.00 -0.269 NA ATOM 108 H LIG 1 -0.200 -9.999 1.575 0.00 0.00 +0.190 HD BRANCH 106 109 ATOM 109 N LIG 1 -2.469 -10.383 1.013 0.00 0.00 -0.370 N ATOM 110 H LIG 1 -1.944 -11.204 1.290 0.00 0.00 +0.159 HD ATOM 111 H LIG 1 -3.426 -10.453 1.338 0.00 0.00 +0.159 HD ENDBRANCH 106 109 ENDBRANCH 104 106 ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 101 102 ENDBRANCH 16 101 BRANCH 11 112 ATOM 112 C LIG 1 -4.739 -4.501 -0.801 0.00 0.00 +0.067 C BRANCH 112 113 ATOM 113 C LIG 1 -5.371 -5.240 -1.963 0.00 0.00 -0.045 A ATOM 114 C LIG 1 -6.741 -5.109 -2.234 0.00 0.00 +0.004 A ATOM 115 C LIG 1 -7.333 -5.822 -3.278 0.00 0.00 +0.000 A ATOM 116 C LIG 1 -6.567 -6.684 -4.060 0.00 0.00 +0.000 A ATOM 117 C LIG 1 -5.207 -6.829 -3.795 0.00 0.00 +0.000 A ATOM 118 C LIG 1 -4.610 -6.114 -2.755 0.00 0.00 +0.004 A ENDBRANCH 112 113 ENDBRANCH 11 112 BRANCH 6 119 ATOM 119 C LIG 1 -4.476 -0.457 0.970 0.00 0.00 +0.033 C BRANCH 119 120 ATOM 120 C LIG 1 -4.719 -1.530 2.041 0.00 0.00 +0.023 C BRANCH 120 121 ATOM 121 C LIG 1 -3.610 -1.554 3.098 0.00 0.00 +0.115 C BRANCH 121 122 ATOM 122 N LIG 1 -3.568 -2.843 3.778 0.00 0.00 -0.356 N ATOM 123 H LIG 1 -3.161 -3.567 3.195 0.00 0.00 +0.162 HD BRANCH 122 124 ATOM 124 C LIG 1 -4.618 -3.382 4.431 0.00 0.00 +0.188 C ATOM 125 N LIG 1 -4.926 -4.610 4.227 0.00 0.00 -0.269 NA ATOM 126 H LIG 1 -5.738 -4.859 4.793 0.00 0.00 +0.190 HD BRANCH 124 127 ATOM 127 N LIG 1 -5.259 -2.554 5.275 0.00 0.00 -0.370 N ATOM 128 H LIG 1 -4.619 -1.919 5.745 0.00 0.00 +0.159 HD ATOM 129 H LIG 1 -5.867 -3.014 5.941 0.00 0.00 +0.159 HD ENDBRANCH 124 127 ENDBRANCH 122 124 ENDBRANCH 121 122 ENDBRANCH 120 121 ENDBRANCH 119 120 ENDBRANCH 6 119 BRANCH 1 130 ATOM 130 C LIG 1 -8.267 3.344 0.342 0.00 0.00 +0.034 C BRANCH 130 132 ATOM 131 C LIG 1 -8.592 2.337 -2.013 0.00 0.00 +0.007 C ATOM 132 C LIG 1 -9.252 2.761 -0.701 0.00 0.00 -0.015 C ATOM 133 C LIG 1 -10.352 3.789 -0.991 0.00 0.00 +0.007 C ENDBRANCH 130 132 ENDBRANCH 1 130 TORSDOF 33