REMARK Name = BDB044332 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.435 -1.933 0.687 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 0.835 -2.929 0.679 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.385 -3.776 0.361 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.107 -1.759 0.698 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.641 -0.654 0.799 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.304 -2.965 0.679 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 2.727 -4.325 1.288 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 4.233 -4.492 1.591 0.00 0.00 -0.009 C ATOM 9 C LIG 1 4.742 -3.402 2.554 0.00 0.00 +0.003 C ATOM 10 C LIG 1 6.000 -3.847 3.291 0.00 0.00 +0.000 C ATOM 11 C LIG 1 5.737 -5.073 4.167 0.00 0.00 +0.000 C ATOM 12 C LIG 1 4.625 -5.977 3.631 0.00 0.00 +0.000 C ATOM 13 C LIG 1 4.536 -5.916 2.112 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 2.879 -2.769 -0.752 0.00 0.00 +0.136 C BRANCH 14 15 ATOM 15 O LIG 1 2.158 -3.585 -1.682 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 1.261 -3.191 -1.764 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 2.892 -1.312 -1.227 0.00 0.00 +0.052 C BRANCH 17 18 ATOM 18 C LIG 1 3.720 -1.153 -2.503 0.00 0.00 +0.107 C BRANCH 18 20 ATOM 19 C LIG 1 2.945 0.951 -3.557 0.00 0.00 +0.213 C ATOM 20 N LIG 1 3.895 0.243 -2.851 0.00 0.00 -0.315 N ATOM 21 H LIG 1 4.645 0.753 -2.400 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 1.929 0.448 -4.029 0.00 0.00 -0.276 OA BRANCH 19 23 ATOM 23 C LIG 1 3.292 2.426 -3.671 0.00 0.00 +0.096 C BRANCH 23 24 ATOM 24 C LIG 1 2.273 3.196 -4.511 0.00 0.00 +0.012 C BRANCH 24 26 ATOM 25 C LIG 1 2.753 5.451 -3.413 0.00 0.00 +0.007 C ATOM 26 C LIG 1 2.650 4.674 -4.727 0.00 0.00 -0.017 C ATOM 27 C LIG 1 1.617 5.342 -5.639 0.00 0.00 +0.007 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 28 ATOM 28 N LIG 1 -2.055 -0.609 0.565 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -1.733 -0.050 -0.219 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -2.468 0.090 1.681 0.00 0.00 +0.234 C ATOM 31 O LIG 1 -2.509 -0.408 2.805 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.866 1.554 1.399 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 N LIG 1 -3.714 1.995 2.501 0.00 0.00 -0.269 N ATOM 34 H LIG 1 -3.339 1.884 3.435 0.00 0.00 +0.153 HD ATOM 35 C LIG 1 -5.056 1.748 2.468 0.00 0.00 +0.401 C ATOM 36 O LIG 1 -5.694 1.464 1.468 0.00 0.00 -0.226 OA BRANCH 35 37 ATOM 37 O LIG 1 -5.538 1.839 3.725 0.00 0.00 -0.445 OA BRANCH 37 38 ATOM 38 C LIG 1 -6.934 1.573 4.011 0.00 0.00 +0.107 C ATOM 39 C LIG 1 -7.065 1.766 5.529 0.00 0.00 +0.055 C ATOM 40 C LIG 1 -7.849 2.581 3.309 0.00 0.00 +0.055 C ATOM 41 C LIG 1 -7.309 0.124 3.674 0.00 0.00 +0.055 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 -1.601 2.416 1.259 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 C LIG 1 -1.754 3.474 0.189 0.00 0.00 -0.045 A ATOM 44 C LIG 1 -1.173 3.292 -1.076 0.00 0.00 +0.004 A ATOM 45 C LIG 1 -1.341 4.253 -2.073 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -2.089 5.401 -1.819 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -2.676 5.587 -0.570 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -2.513 4.626 0.428 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 32 42 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 49 ATOM 49 C LIG 1 -1.986 -2.888 -0.379 0.00 0.00 +0.088 C BRANCH 49 50 ATOM 50 C LIG 1 -1.749 -2.419 -1.788 0.00 0.00 +0.062 A ATOM 51 N LIG 1 -0.462 -2.347 -2.222 0.00 0.00 -0.257 NA ATOM 52 C LIG 1 -0.304 -1.867 -3.483 0.00 0.00 +0.130 A ATOM 53 C LIG 1 -1.374 -1.506 -4.288 0.00 0.00 +0.130 A ATOM 54 N LIG 1 -2.657 -1.613 -3.876 0.00 0.00 -0.260 NA ATOM 55 C LIG 1 -2.821 -2.069 -2.613 0.00 0.00 +0.134 A ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 21