REMARK Name = BDB043801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.198 1.540 0.497 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.424 0.627 1.014 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.368 1.191 1.855 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.458 0.786 0.043 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.609 0.351 -1.099 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.666 -0.111 0.761 0.00 0.00 +0.105 C BRANCH 6 7 ATOM 7 C LIG 1 -4.133 -0.784 2.070 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.090 -1.723 2.722 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.617 -2.267 4.068 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.221 -3.661 3.929 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.183 -4.673 3.442 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -2.128 -4.063 2.518 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -2.664 -2.853 1.763 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.760 0.826 0.159 0.00 0.00 +0.177 C BRANCH 14 19 ATOM 15 N LIG 1 -6.535 0.365 -2.599 0.00 0.00 -0.143 N ATOM 16 C LIG 1 -7.472 1.017 -1.810 0.00 0.00 +0.427 C ATOM 17 O LIG 1 -8.507 1.553 -2.178 0.00 0.00 -0.224 OA ATOM 18 O LIG 1 -7.114 0.930 -0.491 0.00 0.00 -0.441 OA ATOM 19 C LIG 1 -5.982 0.048 -0.375 0.00 0.00 +0.228 C ATOM 20 C LIG 1 -5.815 -0.543 -1.762 0.00 0.00 +0.190 C BRANCH 15 22 ATOM 21 C LIG 1 -7.040 0.524 -4.857 0.00 0.00 +0.227 C ATOM 22 O LIG 1 -7.116 -0.313 -3.705 0.00 0.00 -0.278 OA ENDBRANCH 15 22 ENDBRANCH 14 19 BRANCH 14 23 ATOM 23 O LIG 1 -4.211 1.654 -0.880 0.00 0.00 -0.386 OA ATOM 24 H LIG 1 -3.484 1.166 -1.321 0.00 0.00 +0.210 HD ENDBRANCH 14 23 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 25 ATOM 25 N LIG 1 0.911 1.150 -0.368 0.00 0.00 -0.302 N ATOM 26 H LIG 1 0.667 0.890 -1.321 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.219 1.335 0.001 0.00 0.00 +0.234 C ATOM 28 O LIG 1 2.521 1.896 1.056 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 3.274 0.835 -1.006 0.00 0.00 +0.166 C BRANCH 29 30 ATOM 30 N LIG 1 4.590 1.152 -0.469 0.00 0.00 -0.269 N ATOM 31 H LIG 1 4.689 1.263 0.534 0.00 0.00 +0.153 HD ATOM 32 C LIG 1 5.715 1.195 -1.224 0.00 0.00 +0.401 C ATOM 33 O LIG 1 5.739 1.049 -2.435 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 6.777 1.401 -0.415 0.00 0.00 -0.445 OA BRANCH 34 35 ATOM 35 C LIG 1 8.124 1.448 -0.954 0.00 0.00 +0.107 C ATOM 36 C LIG 1 9.026 1.638 0.276 0.00 0.00 +0.055 C ATOM 37 C LIG 1 8.304 2.649 -1.887 0.00 0.00 +0.055 C ATOM 38 C LIG 1 8.502 0.129 -1.638 0.00 0.00 +0.055 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 C LIG 1 3.113 -0.660 -1.351 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 3.057 -1.596 -0.162 0.00 0.00 -0.045 A ATOM 41 C LIG 1 4.215 -1.921 0.555 0.00 0.00 +0.004 A ATOM 42 C LIG 1 4.153 -2.780 1.653 0.00 0.00 +0.000 A ATOM 43 C LIG 1 2.935 -3.331 2.040 0.00 0.00 +0.000 A ATOM 44 C LIG 1 1.779 -3.024 1.329 0.00 0.00 +0.000 A ATOM 45 C LIG 1 1.837 -2.160 0.235 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 29 39 ENDBRANCH 27 29 ENDBRANCH 1 25 BRANCH 1 46 ATOM 46 C LIG 1 -0.438 3.059 0.569 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 -0.355 3.737 -0.757 0.00 0.00 +0.038 A ATOM 48 N LIG 1 0.784 4.370 -1.195 0.00 0.00 -0.348 N ATOM 49 H LIG 1 1.659 4.448 -0.694 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 0.534 4.844 -2.451 0.00 0.00 +0.196 A ATOM 51 N LIG 1 -0.690 4.569 -2.834 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 -1.256 3.883 -1.790 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 17