REMARK Name = BDB062748 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.772 1.681 -1.720 0.00 0.00 +0.162 C ATOM 2 C LIG 1 5.747 1.786 -0.532 0.00 0.00 +0.234 C ATOM 3 O LIG 1 6.284 2.844 -0.211 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 5.984 0.681 0.233 0.00 0.00 -0.302 N ATOM 5 H LIG 1 6.539 0.869 1.063 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 5.556 -0.713 0.055 0.00 0.00 +0.159 C ATOM 7 C LIG 1 4.973 -1.228 1.384 0.00 0.00 +0.234 C ATOM 8 O LIG 1 5.178 -0.638 2.449 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 4.273 -2.397 1.426 0.00 0.00 -0.302 N ATOM 10 H LIG 1 3.938 -2.608 2.359 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 3.785 -3.209 0.307 0.00 0.00 +0.159 C ATOM 12 C LIG 1 2.301 -2.883 0.031 0.00 0.00 +0.234 C ATOM 13 O LIG 1 1.928 -2.507 -1.079 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 1.449 -3.118 1.089 0.00 0.00 -0.302 N ATOM 15 H LIG 1 1.830 -2.963 2.016 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 0.005 -2.826 0.995 0.00 0.00 +0.163 C ATOM 17 C LIG 1 -0.207 -1.542 1.831 0.00 0.00 +0.234 C ATOM 18 O LIG 1 0.664 -1.183 2.634 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 -1.312 -0.759 1.749 0.00 0.00 -0.303 N ATOM 20 H LIG 1 -1.291 -0.063 2.484 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 -2.616 -0.888 1.075 0.00 0.00 +0.156 C ATOM 22 C LIG 1 -2.513 -1.302 -0.384 0.00 0.00 +0.038 C ATOM 23 C LIG 1 -3.585 -1.759 1.900 0.00 0.00 +0.234 C ATOM 24 O LIG 1 -3.185 -2.452 2.839 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 -4.904 -1.824 1.560 0.00 0.00 -0.302 N ATOM 26 H LIG 1 -5.431 -2.355 2.253 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 -5.732 -0.869 0.808 0.00 0.00 +0.163 C ATOM 28 C LIG 1 -6.647 -0.127 1.803 0.00 0.00 +0.234 C ATOM 29 O LIG 1 -6.771 -0.512 2.970 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 -7.358 0.965 1.407 0.00 0.00 -0.302 N ATOM 31 H LIG 1 -7.817 1.427 2.186 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 -7.317 1.740 0.157 0.00 0.00 +0.165 C ATOM 33 C LIG 1 -6.720 3.131 0.468 0.00 0.00 +0.234 C ATOM 34 O LIG 1 -6.635 3.561 1.618 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 -6.236 3.928 -0.529 0.00 0.00 -0.302 N ATOM 36 H LIG 1 -5.898 4.818 -0.174 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 -6.165 3.660 -1.962 0.00 0.00 +0.168 C ATOM 38 C LIG 1 -4.989 2.763 -2.393 0.00 0.00 +0.234 C ATOM 39 O LIG 1 -5.183 1.880 -3.235 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 -3.715 2.925 -1.960 0.00 0.00 -0.302 N ATOM 41 H LIG 1 -3.069 2.367 -2.502 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 -3.115 3.870 -1.000 0.00 0.00 +0.168 C ATOM 43 C LIG 1 -1.847 3.230 -0.406 0.00 0.00 +0.101 C ATOM 44 S LIG 1 -1.715 3.542 1.385 0.00 0.00 -0.149 S ATOM 45 C LIG 1 0.099 3.481 1.549 0.00 0.00 +0.164 C ATOM 46 C LIG 1 0.784 4.643 0.840 0.00 0.00 +0.223 C ATOM 47 O LIG 1 0.193 5.699 0.587 0.00 0.00 -0.275 OA ATOM 48 N LIG 1 2.094 4.550 0.468 0.00 0.00 -0.303 N ATOM 49 H LIG 1 2.424 5.387 0.000 0.00 0.00 +0.149 HD ATOM 50 C LIG 1 3.008 3.389 0.418 0.00 0.00 +0.163 C ATOM 51 C LIG 1 2.534 2.432 -0.710 0.00 0.00 +0.234 C ATOM 52 O LIG 1 1.359 2.413 -1.093 0.00 0.00 -0.274 OA ATOM 53 N LIG 1 3.362 1.527 -1.306 0.00 0.00 -0.302 N ATOM 54 H LIG 1 2.817 1.014 -1.989 0.00 0.00 +0.150 HD ENDROOT BRANCH 42 55 ATOM 55 C LIG 1 -2.778 5.198 -1.711 0.00 0.00 +0.232 C ATOM 56 O LIG 1 -3.097 5.435 -2.873 0.00 0.00 -0.274 OA ATOM 57 N LIG 1 -2.181 6.171 -0.964 0.00 0.00 -0.328 N ATOM 58 H LIG 1 -1.560 5.922 -0.183 0.00 0.00 +0.145 HD ATOM 59 H LIG 1 -1.871 6.987 -1.476 0.00 0.00 +0.145 HD ENDBRANCH 42 55 BRANCH 1 60 ATOM 60 C LIG 1 4.992 2.687 -2.884 0.00 0.00 +0.015 C ATOM 61 C LIG 1 4.727 4.159 -2.554 0.00 0.00 +0.010 C BRANCH 60 63 ATOM 62 C LIG 1 6.608 3.176 -4.832 0.00 0.00 +0.004 C ATOM 63 C LIG 1 6.410 2.494 -3.485 0.00 0.00 +0.002 C ENDBRANCH 60 63 ENDBRANCH 1 60 BRANCH 27 64 ATOM 64 C LIG 1 -6.522 -1.581 -0.309 0.00 0.00 +0.067 C BRANCH 64 65 ATOM 65 C LIG 1 -7.353 -2.762 0.140 0.00 0.00 -0.045 A ATOM 66 C LIG 1 -6.814 -4.056 0.112 0.00 0.00 +0.007 A ATOM 67 C LIG 1 -7.571 -5.153 0.528 0.00 0.00 +0.045 A ATOM 68 C LIG 1 -8.872 -4.951 0.974 0.00 0.00 +0.117 A ATOM 69 C LIG 1 -9.423 -3.676 1.019 0.00 0.00 +0.045 A ATOM 70 C LIG 1 -8.663 -2.582 0.602 0.00 0.00 +0.007 A BRANCH 68 71 ATOM 71 O LIG 1 -9.650 -5.996 1.382 0.00 0.00 -0.507 OA ATOM 72 H LIG 1 -9.197 -6.819 1.149 0.00 0.00 +0.292 HD ENDBRANCH 68 71 ENDBRANCH 64 65 ENDBRANCH 27 64 BRANCH 16 73 ATOM 73 C LIG 1 -0.809 -3.998 1.559 0.00 0.00 +0.067 C BRANCH 73 74 ATOM 74 C LIG 1 -0.478 -5.347 0.954 0.00 0.00 -0.045 A ATOM 75 C LIG 1 0.157 -6.329 1.729 0.00 0.00 +0.007 A ATOM 76 C LIG 1 0.452 -7.581 1.183 0.00 0.00 +0.045 A ATOM 77 C LIG 1 0.101 -7.865 -0.130 0.00 0.00 +0.117 A ATOM 78 C LIG 1 -0.536 -6.907 -0.913 0.00 0.00 +0.045 A ATOM 79 C LIG 1 -0.826 -5.650 -0.372 0.00 0.00 +0.007 A BRANCH 77 80 ATOM 80 O LIG 1 0.396 -9.104 -0.617 0.00 0.00 -0.507 OA ATOM 81 H LIG 1 0.029 -9.178 -1.512 0.00 0.00 +0.292 HD ENDBRANCH 77 80 ENDBRANCH 73 74 ENDBRANCH 16 73 BRANCH 11 82 ATOM 82 C LIG 1 4.016 -4.700 0.603 0.00 0.00 +0.034 C BRANCH 82 83 ATOM 83 C LIG 1 4.551 -5.494 -0.607 0.00 0.00 -0.015 C ATOM 84 C LIG 1 3.571 -5.524 -1.773 0.00 0.00 +0.007 C ATOM 85 C LIG 1 4.892 -6.924 -0.186 0.00 0.00 +0.007 C ENDBRANCH 82 83 ENDBRANCH 11 82 BRANCH 32 86 ATOM 86 C LIG 1 -8.714 1.778 -0.488 0.00 0.00 +0.086 C BRANCH 86 87 ATOM 87 C LIG 1 -9.699 2.649 0.208 0.00 0.00 +0.038 A ATOM 88 N LIG 1 -10.033 3.903 -0.247 0.00 0.00 -0.348 N ATOM 89 H LIG 1 -9.659 4.377 -1.067 0.00 0.00 +0.166 HD ATOM 90 C LIG 1 -10.971 4.413 0.607 0.00 0.00 +0.196 A ATOM 91 N LIG 1 -11.260 3.568 1.567 0.00 0.00 -0.244 NA ATOM 92 C LIG 1 -10.477 2.466 1.330 0.00 0.00 +0.133 A ENDBRANCH 86 87 ENDBRANCH 32 86 BRANCH 37 93 ATOM 93 C LIG 1 -6.194 4.946 -2.791 0.00 0.00 +0.127 C BRANCH 93 94 ATOM 94 C LIG 1 -7.619 5.387 -3.047 0.00 0.00 +0.213 C ATOM 95 O LIG 1 -8.598 4.958 -2.442 0.00 0.00 -0.276 OA ATOM 96 N LIG 1 -7.744 6.346 -4.007 0.00 0.00 -0.329 N ATOM 97 H LIG 1 -8.671 6.697 -4.223 0.00 0.00 +0.145 HD ATOM 98 H LIG 1 -6.954 6.746 -4.494 0.00 0.00 +0.145 HD ENDBRANCH 93 94 ENDBRANCH 37 93 BRANCH 50 99 ATOM 99 C LIG 1 3.248 2.682 1.764 0.00 0.00 +0.067 C BRANCH 99 100 ATOM 100 C LIG 1 3.985 3.537 2.775 0.00 0.00 -0.045 A ATOM 101 C LIG 1 3.317 4.496 3.552 0.00 0.00 +0.007 A ATOM 102 C LIG 1 4.014 5.283 4.474 0.00 0.00 +0.045 A ATOM 103 C LIG 1 5.387 5.112 4.622 0.00 0.00 +0.117 A ATOM 104 C LIG 1 6.066 4.169 3.865 0.00 0.00 +0.045 A ATOM 105 C LIG 1 5.366 3.378 2.953 0.00 0.00 +0.007 A BRANCH 103 106 ATOM 106 O LIG 1 6.105 5.863 5.506 0.00 0.00 -0.507 OA ATOM 107 H LIG 1 5.483 6.339 6.078 0.00 0.00 +0.292 HD ENDBRANCH 103 106 ENDBRANCH 99 100 ENDBRANCH 50 99 BRANCH 6 108 ATOM 108 C LIG 1 6.750 -1.553 -0.440 0.00 0.00 +0.033 C BRANCH 108 109 ATOM 109 C LIG 1 7.862 -1.728 0.606 0.00 0.00 +0.023 C BRANCH 109 110 ATOM 110 C LIG 1 9.024 -2.551 0.052 0.00 0.00 +0.115 C BRANCH 110 111 ATOM 111 N LIG 1 10.008 -2.758 1.102 0.00 0.00 -0.356 N ATOM 112 H LIG 1 9.576 -3.092 1.964 0.00 0.00 +0.162 HD BRANCH 111 113 ATOM 113 C LIG 1 11.140 -3.474 0.935 0.00 0.00 +0.188 C ATOM 114 N LIG 1 11.481 -4.365 1.793 0.00 0.00 -0.269 NA ATOM 115 H LIG 1 12.386 -4.735 1.477 0.00 0.00 +0.190 HD BRANCH 113 116 ATOM 116 N LIG 1 11.922 -3.140 -0.110 0.00 0.00 -0.370 N ATOM 117 H LIG 1 11.416 -3.237 -0.981 0.00 0.00 +0.159 HD ATOM 118 H LIG 1 12.097 -2.138 -0.065 0.00 0.00 +0.159 HD ENDBRANCH 113 116 ENDBRANCH 111 113 ENDBRANCH 110 111 ENDBRANCH 109 110 ENDBRANCH 108 109 ENDBRANCH 6 108 TORSDOF 24