REMARK Name = BDB056117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.477 -2.210 -0.392 0.00 0.00 +0.138 A ATOM 2 O LIG 1 1.345 -1.749 -1.341 0.00 0.00 -0.437 OA ATOM 3 C LIG 1 2.376 -2.635 -1.429 0.00 0.00 +0.233 A ATOM 4 C LIG 1 2.183 -3.673 -0.532 0.00 0.00 +0.080 A ATOM 5 C LIG 1 3.179 -4.658 -0.481 0.00 0.00 +0.133 A ATOM 6 N LIG 1 4.218 -4.542 -1.341 0.00 0.00 -0.220 NA ATOM 7 C LIG 1 4.279 -3.474 -2.160 0.00 0.00 +0.227 A ATOM 8 N LIG 1 3.403 -2.469 -2.271 0.00 0.00 -0.200 NA ATOM 9 C LIG 1 0.956 -3.397 0.130 0.00 0.00 +0.063 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -2.992 0.200 0.367 0.00 0.00 +0.121 A ATOM 11 C LIG 1 -1.998 0.643 -0.504 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -0.868 -0.141 -0.760 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -0.707 -1.389 -0.144 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -1.714 -1.827 0.728 0.00 0.00 +0.015 A ATOM 15 C LIG 1 -2.847 -1.042 0.982 0.00 0.00 +0.046 A BRANCH 10 16 ATOM 16 O LIG 1 -4.033 1.067 0.535 0.00 0.00 -0.491 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.135 0.626 1.332 0.00 0.00 +0.244 C BRANCH 17 18 ATOM 18 C LIG 1 -6.208 1.734 1.378 0.00 0.00 +0.125 C BRANCH 18 19 ATOM 19 N LIG 1 -6.863 1.981 0.083 0.00 0.00 -0.299 NA BRANCH 19 20 ATOM 20 C LIG 1 -7.859 0.960 -0.260 0.00 0.00 +0.084 C BRANCH 20 21 ATOM 21 C LIG 1 -8.311 0.980 -1.729 0.00 0.00 +0.015 C BRANCH 21 23 ATOM 22 C LIG 1 -7.653 0.697 -4.145 0.00 0.00 +0.004 C ATOM 23 C LIG 1 -7.157 0.752 -2.709 0.00 0.00 -0.002 C ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 19 20 BRANCH 19 24 ATOM 24 C LIG 1 -7.304 3.371 -0.100 0.00 0.00 +0.084 C BRANCH 24 25 ATOM 25 C LIG 1 -8.656 3.820 0.482 0.00 0.00 +0.015 C BRANCH 25 26 ATOM 26 C LIG 1 -8.789 3.838 2.004 0.00 0.00 -0.002 C ATOM 27 C LIG 1 -7.849 4.822 2.683 0.00 0.00 +0.004 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 1 13 BRANCH 5 28 ATOM 28 N LIG 1 3.121 -5.724 0.419 0.00 0.00 -0.328 N ATOM 29 H LIG 1 2.434 -5.579 1.149 0.00 0.00 +0.147 HD BRANCH 28 30 ATOM 30 C LIG 1 4.405 -6.238 0.899 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 4.933 -5.468 2.123 0.00 0.00 +0.054 C BRANCH 31 32 ATOM 32 C LIG 1 5.407 -4.064 1.828 0.00 0.00 -0.046 A ATOM 33 C LIG 1 6.605 -3.851 1.136 0.00 0.00 +0.005 A ATOM 34 C LIG 1 7.023 -2.555 0.809 0.00 0.00 +0.023 A ATOM 35 C LIG 1 6.252 -1.451 1.171 0.00 0.00 +0.035 A ATOM 36 C LIG 1 5.058 -1.662 1.871 0.00 0.00 +0.023 A ATOM 37 C LIG 1 4.643 -2.955 2.205 0.00 0.00 +0.005 A BRANCH 35 38 ATOM 38 N LIG 1 6.583 -0.120 0.846 0.00 0.00 -0.269 N ATOM 39 H LIG 1 5.936 0.583 1.165 0.00 0.00 +0.156 HD ATOM 40 C LIG 1 7.769 0.349 0.298 0.00 0.00 +0.308 C ATOM 41 N LIG 1 7.648 1.698 -0.005 0.00 0.00 -0.269 N ATOM 42 H LIG 1 6.708 2.061 -0.032 0.00 0.00 +0.156 HD ATOM 43 O LIG 1 8.773 -0.325 0.116 0.00 0.00 -0.252 OA BRANCH 41 44 ATOM 44 C LIG 1 8.655 2.570 -0.470 0.00 0.00 +0.035 A ATOM 45 C LIG 1 10.007 2.231 -0.548 0.00 0.00 +0.023 A ATOM 46 C LIG 1 10.947 3.159 -1.010 0.00 0.00 +0.002 A ATOM 47 C LIG 1 10.543 4.436 -1.393 0.00 0.00 +0.000 A ATOM 48 C LIG 1 9.198 4.786 -1.315 0.00 0.00 +0.002 A ATOM 49 C LIG 1 8.260 3.858 -0.854 0.00 0.00 +0.023 A ENDBRANCH 41 44 ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 5 28 TORSDOF 17