REMARK Name = BDB062753 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.162 0.847 0.221 0.00 0.00 +0.162 C ATOM 2 C LIG 1 -2.619 0.892 0.038 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -1.999 1.952 0.211 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -1.834 -0.201 -0.157 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -0.869 0.121 -0.254 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -2.019 -1.600 -0.598 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -1.974 -1.697 -2.145 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -1.949 -0.689 -2.857 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -1.915 -2.890 -2.787 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -1.862 -2.761 -3.797 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -1.838 -4.301 -2.355 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -0.605 -4.865 -3.095 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -0.670 -5.237 -4.267 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 0.611 -4.844 -2.485 0.00 0.00 -0.302 N ATOM 15 H LIG 1 1.379 -5.130 -3.089 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 1.013 -4.383 -1.149 0.00 0.00 +0.163 C ATOM 17 C LIG 1 2.428 -3.774 -1.263 0.00 0.00 +0.234 C ATOM 18 O LIG 1 3.110 -3.926 -2.283 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 2.988 -3.098 -0.219 0.00 0.00 -0.303 N ATOM 20 H LIG 1 3.883 -2.728 -0.523 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 2.316 -2.471 0.932 0.00 0.00 +0.156 C ATOM 22 C LIG 1 2.848 -3.036 2.248 0.00 0.00 +0.038 C ATOM 23 C LIG 1 2.545 -0.940 0.892 0.00 0.00 +0.234 C ATOM 24 O LIG 1 1.609 -0.144 0.824 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 3.870 -0.576 1.014 0.00 0.00 -0.302 N ATOM 26 H LIG 1 4.533 -1.253 0.659 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 4.348 0.811 0.888 0.00 0.00 +0.163 C ATOM 28 C LIG 1 4.572 1.079 -0.618 0.00 0.00 +0.234 C ATOM 29 O LIG 1 4.546 0.152 -1.442 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 4.843 2.333 -1.074 0.00 0.00 -0.303 N ATOM 31 H LIG 1 4.797 2.366 -2.086 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 4.924 3.630 -0.399 0.00 0.00 +0.156 C ATOM 33 C LIG 1 6.194 4.331 -0.892 0.00 0.00 +0.038 C ATOM 34 C LIG 1 3.696 4.503 -0.713 0.00 0.00 +0.234 C ATOM 35 O LIG 1 2.904 4.227 -1.615 0.00 0.00 -0.274 OA ATOM 36 N LIG 1 3.476 5.650 -0.001 0.00 0.00 -0.303 N ATOM 37 H LIG 1 2.682 6.169 -0.353 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 4.175 6.157 1.181 0.00 0.00 +0.156 C ATOM 39 C LIG 1 4.538 7.628 1.018 0.00 0.00 +0.038 C ATOM 40 C LIG 1 3.511 5.895 2.546 0.00 0.00 +0.234 C ATOM 41 O LIG 1 4.196 5.450 3.478 0.00 0.00 -0.274 OA ATOM 42 N LIG 1 2.224 6.193 2.835 0.00 0.00 -0.302 N ATOM 43 H LIG 1 2.027 6.078 3.824 0.00 0.00 +0.150 HD ATOM 44 C LIG 1 1.147 6.761 2.022 0.00 0.00 +0.168 C ATOM 45 C LIG 1 -0.213 6.372 2.633 0.00 0.00 +0.101 C ATOM 46 S LIG 1 -1.667 6.891 1.644 0.00 0.00 -0.149 S ATOM 47 C LIG 1 -2.922 5.825 2.442 0.00 0.00 +0.164 C ATOM 48 C LIG 1 -4.325 6.236 2.014 0.00 0.00 +0.223 C ATOM 49 O LIG 1 -4.793 7.339 2.306 0.00 0.00 -0.275 OA ATOM 50 N LIG 1 -5.114 5.387 1.290 0.00 0.00 -0.303 N ATOM 51 H LIG 1 -5.999 5.815 1.041 0.00 0.00 +0.149 HD ATOM 52 C LIG 1 -4.778 4.122 0.599 0.00 0.00 +0.163 C ATOM 53 C LIG 1 -4.511 3.011 1.666 0.00 0.00 +0.234 C ATOM 54 O LIG 1 -4.398 3.299 2.872 0.00 0.00 -0.274 OA ATOM 55 N LIG 1 -4.445 1.673 1.419 0.00 0.00 -0.302 N ATOM 56 H LIG 1 -4.215 1.220 2.298 0.00 0.00 +0.150 HD ENDROOT BRANCH 44 57 ATOM 57 C LIG 1 1.278 8.298 1.962 0.00 0.00 +0.232 C ATOM 58 O LIG 1 1.793 8.986 2.844 0.00 0.00 -0.274 OA ATOM 59 N LIG 1 0.753 8.883 0.832 0.00 0.00 -0.328 N ATOM 60 H LIG 1 0.679 9.898 0.889 0.00 0.00 +0.145 HD ATOM 61 H LIG 1 -0.069 8.433 0.427 0.00 0.00 +0.145 HD ENDBRANCH 44 57 BRANCH 1 62 ATOM 62 C LIG 1 -5.101 1.127 -0.969 0.00 0.00 +0.015 C ATOM 63 C LIG 1 -4.688 0.443 -2.260 0.00 0.00 +0.010 C BRANCH 62 65 ATOM 64 C LIG 1 -6.905 -0.626 -0.325 0.00 0.00 +0.004 C ATOM 65 C LIG 1 -6.578 0.825 -0.641 0.00 0.00 +0.002 C ENDBRANCH 62 65 ENDBRANCH 1 62 BRANCH 16 66 ATOM 66 C LIG 1 0.925 -5.511 -0.105 0.00 0.00 +0.067 C BRANCH 66 67 ATOM 67 C LIG 1 1.883 -6.662 -0.315 0.00 0.00 -0.045 A ATOM 68 C LIG 1 1.494 -7.761 -1.096 0.00 0.00 +0.007 A ATOM 69 C LIG 1 2.389 -8.809 -1.349 0.00 0.00 +0.045 A ATOM 70 C LIG 1 3.677 -8.745 -0.830 0.00 0.00 +0.117 A ATOM 71 C LIG 1 4.076 -7.662 -0.055 0.00 0.00 +0.045 A ATOM 72 C LIG 1 3.178 -6.632 0.216 0.00 0.00 +0.007 A BRANCH 70 73 ATOM 73 O LIG 1 4.601 -9.721 -1.075 0.00 0.00 -0.507 OA ATOM 74 H LIG 1 4.229 -10.323 -1.742 0.00 0.00 +0.292 HD ENDBRANCH 70 73 ENDBRANCH 66 67 ENDBRANCH 16 66 BRANCH 11 75 ATOM 75 C LIG 1 -3.153 -4.979 -2.798 0.00 0.00 +0.034 C BRANCH 75 76 ATOM 76 C LIG 1 -3.388 -6.452 -2.389 0.00 0.00 -0.015 C ATOM 77 C LIG 1 -2.510 -7.456 -3.140 0.00 0.00 +0.007 C ATOM 78 C LIG 1 -3.285 -6.690 -0.888 0.00 0.00 +0.007 C ENDBRANCH 75 76 ENDBRANCH 11 75 BRANCH 27 79 ATOM 79 C LIG 1 5.606 1.001 1.760 0.00 0.00 +0.067 C BRANCH 79 80 ATOM 80 C LIG 1 6.780 0.117 1.423 0.00 0.00 -0.045 A ATOM 81 C LIG 1 7.775 0.565 0.539 0.00 0.00 +0.007 A ATOM 82 C LIG 1 8.866 -0.249 0.230 0.00 0.00 +0.045 A ATOM 83 C LIG 1 8.953 -1.518 0.790 0.00 0.00 +0.117 A ATOM 84 C LIG 1 7.975 -1.986 1.658 0.00 0.00 +0.045 A ATOM 85 C LIG 1 6.897 -1.163 1.985 0.00 0.00 +0.007 A BRANCH 83 86 ATOM 86 O LIG 1 10.035 -2.289 0.454 0.00 0.00 -0.507 OA ATOM 87 H LIG 1 9.800 -3.224 0.570 0.00 0.00 +0.292 HD ENDBRANCH 83 86 ENDBRANCH 79 80 ENDBRANCH 27 79 BRANCH 52 88 ATOM 88 C LIG 1 -3.746 4.361 -0.515 0.00 0.00 +0.067 C BRANCH 88 89 ATOM 89 C LIG 1 -4.281 5.145 -1.703 0.00 0.00 -0.045 A ATOM 90 C LIG 1 -4.524 6.521 -1.621 0.00 0.00 +0.007 A ATOM 91 C LIG 1 -5.034 7.223 -2.715 0.00 0.00 +0.045 A ATOM 92 C LIG 1 -5.265 6.563 -3.910 0.00 0.00 +0.117 A ATOM 93 C LIG 1 -5.015 5.199 -4.029 0.00 0.00 +0.045 A ATOM 94 C LIG 1 -4.522 4.493 -2.927 0.00 0.00 +0.007 A BRANCH 92 95 ATOM 95 O LIG 1 -5.745 7.294 -4.955 0.00 0.00 -0.507 OA ATOM 96 H LIG 1 -5.689 6.748 -5.756 0.00 0.00 +0.292 HD ENDBRANCH 92 95 ENDBRANCH 88 89 ENDBRANCH 52 88 BRANCH 6 97 ATOM 97 C LIG 1 -3.162 -2.363 0.080 0.00 0.00 +0.033 C BRANCH 97 98 ATOM 98 C LIG 1 -3.064 -2.458 1.613 0.00 0.00 +0.023 C BRANCH 98 99 ATOM 99 C LIG 1 -1.705 -2.965 2.108 0.00 0.00 +0.115 C BRANCH 99 100 ATOM 100 N LIG 1 -1.861 -3.744 3.320 0.00 0.00 -0.356 N ATOM 101 H LIG 1 -1.212 -3.494 4.060 0.00 0.00 +0.162 HD BRANCH 100 102 ATOM 102 C LIG 1 -2.114 -5.075 3.255 0.00 0.00 +0.188 C ATOM 103 N LIG 1 -2.323 -5.714 2.163 0.00 0.00 -0.269 NA ATOM 104 H LIG 1 -2.462 -6.703 2.380 0.00 0.00 +0.190 HD BRANCH 102 105 ATOM 105 N LIG 1 -2.119 -5.649 4.471 0.00 0.00 -0.370 N ATOM 106 H LIG 1 -2.425 -5.053 5.227 0.00 0.00 +0.159 HD ATOM 107 H LIG 1 -2.576 -6.554 4.525 0.00 0.00 +0.159 HD ENDBRANCH 102 105 ENDBRANCH 100 102 ENDBRANCH 99 100 ENDBRANCH 98 99 ENDBRANCH 97 98 ENDBRANCH 6 97 TORSDOF 20