REMARK Name = BDB033852 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.416 -0.342 0.922 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.729 -0.463 1.682 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.756 -0.001 2.588 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.447 -0.652 -0.267 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -2.027 -0.697 1.062 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 -2.829 0.616 1.175 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -3.925 0.682 0.349 0.00 0.00 -0.303 N ATOM 8 H LIG 1 -4.110 -0.063 -0.308 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -2.514 1.511 1.960 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 -4.785 1.850 0.295 0.00 0.00 +0.134 C BRANCH 10 11 ATOM 11 C LIG 1 -5.889 1.825 1.350 0.00 0.00 -0.023 A ATOM 12 C LIG 1 -6.412 0.630 1.873 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -7.439 0.653 2.820 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -7.960 1.868 3.257 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -7.459 3.063 2.745 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -6.435 3.042 1.796 0.00 0.00 +0.006 A ENDBRANCH 10 11 BRANCH 10 17 ATOM 17 C LIG 1 -5.296 2.014 -1.133 0.00 0.00 -0.023 A ATOM 18 C LIG 1 -4.611 2.866 -2.018 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -5.024 3.000 -3.345 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.120 2.278 -3.810 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.803 1.419 -2.951 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.392 1.284 -1.624 0.00 0.00 +0.006 A ENDBRANCH 10 17 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 -2.778 -1.839 1.756 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 -2.057 -3.193 1.707 0.00 0.00 +0.003 C BRANCH 24 25 ATOM 25 C LIG 1 -1.903 -3.746 0.287 0.00 0.00 +0.015 C BRANCH 25 26 ATOM 26 C LIG 1 -1.141 -5.074 0.227 0.00 0.00 +0.077 C BRANCH 26 27 ATOM 27 N LIG 1 -1.841 -6.165 0.896 0.00 0.00 -0.330 NA ATOM 28 H LIG 1 -2.800 -6.222 0.556 0.00 0.00 +0.118 HD ATOM 29 H LIG 1 -1.904 -5.976 1.896 0.00 0.00 +0.118 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 1.655 0.177 1.695 0.00 0.00 +0.162 C BRANCH 30 32 ATOM 31 C LIG 1 3.520 -1.191 0.850 0.00 0.00 +0.234 C ATOM 32 N LIG 1 2.854 0.015 0.877 0.00 0.00 -0.302 N ATOM 33 H LIG 1 2.891 0.563 0.012 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 3.264 -2.113 1.627 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 4.660 -1.300 -0.184 0.00 0.00 +0.165 C BRANCH 35 37 ATOM 36 C LIG 1 6.581 -2.857 -0.406 0.00 0.00 +0.213 C ATOM 37 N LIG 1 5.299 -2.606 0.016 0.00 0.00 -0.304 N ATOM 38 H LIG 1 4.826 -3.249 0.647 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 7.249 -2.035 -1.026 0.00 0.00 -0.276 OA BRANCH 36 41 ATOM 40 C LIG 1 8.555 -4.413 -0.272 0.00 0.00 +0.013 C ATOM 41 C LIG 1 7.058 -4.256 -0.071 0.00 0.00 +0.092 C ENDBRANCH 36 41 ENDBRANCH 35 37 BRANCH 35 42 ATOM 42 C LIG 1 4.143 -1.166 -1.620 0.00 0.00 +0.087 C BRANCH 42 43 ATOM 43 C LIG 1 4.341 0.235 -2.143 0.00 0.00 +0.044 A ATOM 44 N LIG 1 3.472 1.179 -1.706 0.00 0.00 -0.260 NA ATOM 45 C LIG 1 3.623 2.428 -2.204 0.00 0.00 +0.114 A ATOM 46 C LIG 1 4.626 2.804 -3.090 0.00 0.00 -0.032 A ATOM 47 C LIG 1 4.709 4.203 -3.614 0.00 0.00 +0.045 C ATOM 48 C LIG 1 5.514 1.816 -3.507 0.00 0.00 +0.006 A ATOM 49 C LIG 1 5.380 0.519 -3.025 0.00 0.00 +0.023 A ENDBRANCH 42 43 ENDBRANCH 35 42 ENDBRANCH 31 35 ENDBRANCH 30 32 BRANCH 30 50 ATOM 50 C LIG 1 1.495 1.624 2.235 0.00 0.00 +0.015 C ATOM 51 C LIG 1 2.522 1.861 3.354 0.00 0.00 +0.010 C BRANCH 50 52 ATOM 52 C LIG 1 1.627 2.757 1.196 0.00 0.00 +0.002 C ATOM 53 C LIG 1 0.548 2.769 0.127 0.00 0.00 +0.004 C ENDBRANCH 50 52 ENDBRANCH 30 50 ENDBRANCH 1 30 TORSDOF 19