REMARK Name = BDB000875 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.257 0.209 -0.877 0.00 0.00 +0.135 A ATOM 2 C LIG 1 0.308 0.793 -0.008 0.00 0.00 +0.044 A ATOM 3 C LIG 1 -0.733 -0.051 0.396 0.00 0.00 +0.080 A ATOM 4 C LIG 1 -1.725 0.448 1.230 0.00 0.00 +0.078 A ATOM 5 C LIG 1 -1.711 1.765 1.698 0.00 0.00 +0.164 A ATOM 6 C LIG 1 -0.659 2.615 1.321 0.00 0.00 +0.162 A ATOM 7 N LIG 1 -0.818 -1.329 0.015 0.00 0.00 -0.235 NA ATOM 8 C LIG 1 0.159 -1.793 -0.769 0.00 0.00 +0.223 A ATOM 9 C LIG 1 0.340 2.128 0.475 0.00 0.00 +0.062 A ATOM 10 N LIG 1 1.204 -1.095 -1.222 0.00 0.00 -0.220 NA ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 2.333 1.001 -1.368 0.00 0.00 -0.284 N ATOM 12 H LIG 1 2.022 1.938 -1.605 0.00 0.00 +0.155 HD BRANCH 11 17 ATOM 13 C LIG 1 5.266 0.176 -3.210 0.00 0.00 +0.073 A ATOM 14 N LIG 1 4.906 -1.035 -2.754 0.00 0.00 -0.177 NA ATOM 15 N LIG 1 3.772 -0.787 -2.068 0.00 0.00 -0.264 N ATOM 16 H LIG 1 3.250 -1.553 -1.652 0.00 0.00 +0.190 HD ATOM 17 C LIG 1 3.419 0.535 -2.036 0.00 0.00 +0.120 A ATOM 18 C LIG 1 4.374 1.188 -2.777 0.00 0.00 +0.068 A BRANCH 13 19 ATOM 19 C LIG 1 6.486 0.327 -4.055 0.00 0.00 +0.153 C BRANCH 19 22 ATOM 20 N LIG 1 7.825 -0.875 -2.421 0.00 0.00 -0.285 N ATOM 21 H LIG 1 6.959 -1.414 -2.371 0.00 0.00 +0.155 HD ATOM 22 C LIG 1 7.770 0.238 -3.244 0.00 0.00 +0.223 C ATOM 23 O LIG 1 8.657 1.075 -3.396 0.00 0.00 -0.275 OA BRANCH 20 26 ATOM 24 C LIG 1 9.636 -2.898 0.082 0.00 0.00 +0.122 A ATOM 25 C LIG 1 8.646 -2.418 -0.780 0.00 0.00 +0.069 A ATOM 26 C LIG 1 8.877 -1.289 -1.582 0.00 0.00 +0.037 A ATOM 27 C LIG 1 10.114 -0.648 -1.514 0.00 0.00 +0.023 A ATOM 28 C LIG 1 11.107 -1.123 -0.655 0.00 0.00 +0.005 A ATOM 29 C LIG 1 10.866 -2.243 0.139 0.00 0.00 +0.046 A BRANCH 24 31 ATOM 30 C LIG 1 8.298 -4.694 0.885 0.00 0.00 +0.277 C ATOM 31 O LIG 1 9.529 -3.983 0.909 0.00 0.00 -0.495 OA ENDBRANCH 24 31 ENDBRANCH 20 26 ENDBRANCH 19 22 ENDBRANCH 13 19 ENDBRANCH 11 17 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 O LIG 1 -0.701 3.890 1.823 0.00 0.00 -0.491 OA ATOM 33 C LIG 1 0.387 4.758 1.540 0.00 0.00 +0.277 C ENDBRANCH 6 32 BRANCH 5 34 ATOM 34 O LIG 1 -2.660 2.318 2.517 0.00 0.00 -0.488 OA BRANCH 34 35 ATOM 35 C LIG 1 -3.762 1.531 2.968 0.00 0.00 +0.230 C BRANCH 35 36 ATOM 36 C LIG 1 -4.899 1.550 1.947 0.00 0.00 +0.056 C BRANCH 36 37 ATOM 37 C LIG 1 -6.096 0.734 2.445 0.00 0.00 +0.087 C BRANCH 37 38 ATOM 38 N LIG 1 -7.276 0.844 1.568 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 -8.462 0.304 2.256 0.00 0.00 +0.085 C ATOM 40 C LIG 1 -9.725 0.476 1.410 0.00 0.00 +0.021 C ATOM 41 C LIG 1 -9.588 -0.163 0.022 0.00 0.00 +0.017 C ATOM 42 C LIG 1 -8.297 0.336 -0.637 0.00 0.00 +0.021 C ATOM 43 C LIG 1 -7.072 0.181 0.271 0.00 0.00 +0.085 C BRANCH 41 44 ATOM 44 C LIG 1 -9.635 -1.696 0.072 0.00 0.00 +0.159 C BRANCH 44 45 ATOM 45 O LIG 1 -10.867 -2.143 0.624 0.00 0.00 -0.395 OA ATOM 46 H LIG 1 -11.582 -1.806 0.058 0.00 0.00 +0.209 HD ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 14