REMARK Name = BDB061541 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.349 0.908 0.339 0.00 0.00 +0.159 C ATOM 2 C LIG 1 1.934 1.538 0.357 0.00 0.00 +0.234 C ATOM 3 O LIG 1 1.555 2.232 1.303 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 1.165 1.348 -0.764 0.00 0.00 -0.302 N ATOM 5 H LIG 1 1.441 0.682 -1.478 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 0.053 2.255 -1.082 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -0.950 1.498 -1.978 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -0.529 0.719 -2.844 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -2.297 1.730 -1.899 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -2.826 1.187 -2.584 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -3.097 2.311 -0.813 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -4.184 1.431 -0.133 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -4.724 1.791 0.921 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -4.777 0.382 -0.796 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -5.686 0.301 -0.364 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -4.127 -0.939 -0.760 0.00 0.00 +0.159 C ATOM 17 C LIG 1 -3.141 -1.089 -1.924 0.00 0.00 +0.234 C ATOM 18 O LIG 1 -3.380 -0.606 -3.035 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 -1.979 -1.772 -1.742 0.00 0.00 -0.302 N ATOM 20 H LIG 1 -1.305 -1.573 -2.482 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -1.468 -2.433 -0.533 0.00 0.00 +0.168 C ATOM 22 C LIG 1 -0.381 -3.448 -0.921 0.00 0.00 +0.101 C ATOM 23 S LIG 1 1.071 -2.642 -1.711 0.00 0.00 -0.149 S ATOM 24 C LIG 1 2.421 -3.607 -0.964 0.00 0.00 +0.164 C ATOM 25 C LIG 1 2.587 -3.229 0.498 0.00 0.00 +0.223 C ATOM 26 O LIG 1 1.822 -3.673 1.364 0.00 0.00 -0.275 OA ATOM 27 N LIG 1 3.522 -2.327 0.900 0.00 0.00 -0.303 N ATOM 28 H LIG 1 3.558 -2.269 1.911 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 4.721 -1.852 0.199 0.00 0.00 +0.163 C ATOM 30 C LIG 1 4.389 -0.979 -1.030 0.00 0.00 +0.234 C ATOM 31 O LIG 1 4.841 -1.232 -2.146 0.00 0.00 -0.274 OA ATOM 32 N LIG 1 3.606 0.133 -0.886 0.00 0.00 -0.302 N ATOM 33 H LIG 1 3.514 0.639 -1.760 0.00 0.00 +0.150 HD ENDROOT BRANCH 21 34 ATOM 34 C LIG 1 -1.007 -1.412 0.543 0.00 0.00 +0.232 C ATOM 35 O LIG 1 -1.303 -0.218 0.507 0.00 0.00 -0.274 OA ATOM 36 N LIG 1 -0.385 -1.903 1.653 0.00 0.00 -0.328 N ATOM 37 H LIG 1 0.195 -2.741 1.637 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 -0.081 -1.203 2.320 0.00 0.00 +0.145 HD ENDBRANCH 21 34 BRANCH 16 39 ATOM 39 C LIG 1 -5.157 -2.080 -0.859 0.00 0.00 +0.033 C BRANCH 39 40 ATOM 40 C LIG 1 -5.859 -2.321 0.482 0.00 0.00 +0.023 C BRANCH 40 41 ATOM 41 C LIG 1 -6.837 -3.494 0.411 0.00 0.00 +0.115 C BRANCH 41 42 ATOM 42 N LIG 1 -7.390 -3.742 1.726 0.00 0.00 -0.356 N ATOM 43 H LIG 1 -8.232 -3.236 1.966 0.00 0.00 +0.162 HD BRANCH 42 44 ATOM 44 C LIG 1 -6.769 -4.359 2.748 0.00 0.00 +0.188 C ATOM 45 N LIG 1 -5.737 -5.118 2.705 0.00 0.00 -0.269 NA ATOM 46 H LIG 1 -5.451 -5.243 1.735 0.00 0.00 +0.190 HD BRANCH 44 47 ATOM 47 N LIG 1 -7.349 -4.106 3.937 0.00 0.00 -0.370 N ATOM 48 H LIG 1 -6.770 -4.502 4.672 0.00 0.00 +0.159 HD ATOM 49 H LIG 1 -7.508 -3.123 4.113 0.00 0.00 +0.159 HD ENDBRANCH 44 47 ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 16 39 BRANCH 11 50 ATOM 50 C LIG 1 -3.799 3.619 -1.263 0.00 0.00 +0.067 C BRANCH 50 51 ATOM 51 C LIG 1 -4.810 3.464 -2.379 0.00 0.00 -0.045 A ATOM 52 C LIG 1 -6.180 3.375 -2.087 0.00 0.00 +0.004 A ATOM 53 C LIG 1 -7.114 3.226 -3.112 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -6.691 3.167 -4.439 0.00 0.00 +0.000 A ATOM 55 C LIG 1 -5.333 3.253 -4.742 0.00 0.00 +0.000 A ATOM 56 C LIG 1 -4.396 3.403 -3.716 0.00 0.00 +0.004 A ENDBRANCH 50 51 ENDBRANCH 11 50 BRANCH 29 57 ATOM 57 C LIG 1 5.742 -2.959 -0.127 0.00 0.00 +0.067 C BRANCH 57 58 ATOM 58 C LIG 1 6.146 -3.780 1.080 0.00 0.00 -0.045 A ATOM 59 C LIG 1 6.804 -3.186 2.168 0.00 0.00 +0.007 A ATOM 60 C LIG 1 7.141 -3.945 3.288 0.00 0.00 +0.045 A ATOM 61 C LIG 1 6.845 -5.304 3.316 0.00 0.00 +0.117 A ATOM 62 C LIG 1 6.212 -5.917 2.241 0.00 0.00 +0.045 A ATOM 63 C LIG 1 5.862 -5.153 1.126 0.00 0.00 +0.007 A BRANCH 61 64 ATOM 64 O LIG 1 7.195 -6.009 4.429 0.00 0.00 -0.507 OA ATOM 65 H LIG 1 7.041 -6.953 4.257 0.00 0.00 +0.292 HD ENDBRANCH 61 64 ENDBRANCH 57 58 ENDBRANCH 29 57 BRANCH 6 66 ATOM 66 C LIG 1 0.659 3.446 -1.857 0.00 0.00 +0.033 C BRANCH 66 67 ATOM 67 C LIG 1 -0.169 4.731 -1.884 0.00 0.00 +0.023 C BRANCH 67 68 ATOM 68 C LIG 1 -0.391 5.356 -0.504 0.00 0.00 +0.115 C BRANCH 68 69 ATOM 69 N LIG 1 0.888 5.746 0.065 0.00 0.00 -0.356 N ATOM 70 H LIG 1 1.251 6.593 -0.366 0.00 0.00 +0.162 HD BRANCH 69 71 ATOM 71 C LIG 1 1.135 5.802 1.389 0.00 0.00 +0.188 C ATOM 72 N LIG 1 1.780 6.804 1.873 0.00 0.00 -0.269 NA ATOM 73 H LIG 1 1.845 6.697 2.887 0.00 0.00 +0.190 HD BRANCH 71 74 ATOM 74 N LIG 1 0.678 4.772 2.125 0.00 0.00 -0.370 N ATOM 75 H LIG 1 0.825 3.869 1.664 0.00 0.00 +0.159 HD ATOM 76 H LIG 1 1.071 4.713 3.055 0.00 0.00 +0.159 HD ENDBRANCH 71 74 ENDBRANCH 69 71 ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 6 66 BRANCH 1 77 ATOM 77 C LIG 1 4.363 2.073 0.454 0.00 0.00 +0.034 C BRANCH 77 79 ATOM 78 C LIG 1 5.915 1.256 2.295 0.00 0.00 +0.007 C ATOM 79 C LIG 1 5.803 1.672 0.825 0.00 0.00 -0.015 C ATOM 80 C LIG 1 6.753 2.842 0.556 0.00 0.00 +0.007 C ENDBRANCH 77 79 ENDBRANCH 1 77 TORSDOF 20