REMARK Name = BDB056105 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.127 1.083 -2.271 0.00 0.00 +0.138 A ATOM 2 O LIG 1 0.456 0.311 -3.236 0.00 0.00 -0.437 OA ATOM 3 C LIG 1 1.271 1.113 -3.974 0.00 0.00 +0.233 A ATOM 4 C LIG 1 1.223 2.410 -3.491 0.00 0.00 +0.080 A ATOM 5 C LIG 1 2.017 3.362 -4.147 0.00 0.00 +0.133 A ATOM 6 N LIG 1 2.751 2.941 -5.205 0.00 0.00 -0.220 NA ATOM 7 C LIG 1 2.692 1.646 -5.574 0.00 0.00 +0.227 A ATOM 8 N LIG 1 1.988 0.659 -5.011 0.00 0.00 -0.200 NA ATOM 9 C LIG 1 0.328 2.382 -2.387 0.00 0.00 +0.063 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -2.927 -0.874 0.324 0.00 0.00 +0.121 A ATOM 11 C LIG 1 -2.368 -1.564 -0.750 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -1.446 -0.927 -1.592 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -1.063 0.406 -1.376 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -1.620 1.082 -0.282 0.00 0.00 +0.015 A ATOM 15 C LIG 1 -2.539 0.446 0.559 0.00 0.00 +0.046 A BRANCH 10 16 ATOM 16 O LIG 1 -3.845 -1.367 1.207 0.00 0.00 -0.491 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.423 -2.640 0.903 0.00 0.00 +0.244 C BRANCH 17 18 ATOM 18 C LIG 1 -5.571 -2.933 1.895 0.00 0.00 +0.125 C BRANCH 18 19 ATOM 19 N LIG 1 -6.925 -2.526 1.431 0.00 0.00 -0.300 NA BRANCH 19 21 ATOM 20 C LIG 1 -8.195 -0.623 0.414 0.00 0.00 +0.020 C ATOM 21 C LIG 1 -7.012 -1.057 1.280 0.00 0.00 +0.081 C ENDBRANCH 19 21 BRANCH 19 22 ATOM 22 C LIG 1 -7.958 -3.005 2.376 0.00 0.00 +0.081 C ATOM 23 C LIG 1 -8.162 -4.518 2.344 0.00 0.00 +0.020 C ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 1 13 BRANCH 5 24 ATOM 24 N LIG 1 2.052 4.704 -3.755 0.00 0.00 -0.328 N ATOM 25 H LIG 1 1.597 4.843 -2.860 0.00 0.00 +0.147 HD BRANCH 24 26 ATOM 26 C LIG 1 3.357 5.360 -3.856 0.00 0.00 +0.107 C BRANCH 26 27 ATOM 27 C LIG 1 4.061 5.459 -2.491 0.00 0.00 +0.054 C BRANCH 27 28 ATOM 28 C LIG 1 4.285 4.145 -1.780 0.00 0.00 -0.046 A ATOM 29 C LIG 1 3.816 3.962 -0.473 0.00 0.00 +0.005 A ATOM 30 C LIG 1 3.995 2.742 0.189 0.00 0.00 +0.023 A ATOM 31 C LIG 1 4.652 1.685 -0.440 0.00 0.00 +0.035 A ATOM 32 C LIG 1 5.131 1.868 -1.742 0.00 0.00 +0.023 A ATOM 33 C LIG 1 4.963 3.090 -2.401 0.00 0.00 +0.005 A BRANCH 31 34 ATOM 34 N LIG 1 4.848 0.419 0.149 0.00 0.00 -0.269 N ATOM 35 H LIG 1 5.351 -0.255 -0.408 0.00 0.00 +0.156 HD ATOM 36 C LIG 1 4.644 0.063 1.475 0.00 0.00 +0.308 C ATOM 37 N LIG 1 4.835 -1.304 1.632 0.00 0.00 -0.269 N ATOM 38 H LIG 1 4.736 -1.855 0.793 0.00 0.00 +0.156 HD ATOM 39 O LIG 1 4.345 0.838 2.375 0.00 0.00 -0.252 OA BRANCH 37 40 ATOM 40 C LIG 1 4.904 -2.022 2.844 0.00 0.00 +0.035 A ATOM 41 C LIG 1 4.863 -3.421 2.767 0.00 0.00 +0.023 A ATOM 42 C LIG 1 4.955 -4.201 3.923 0.00 0.00 +0.002 A ATOM 43 C LIG 1 5.093 -3.589 5.166 0.00 0.00 +0.000 A ATOM 44 C LIG 1 5.139 -2.200 5.252 0.00 0.00 +0.002 A ATOM 45 C LIG 1 5.048 -1.419 4.095 0.00 0.00 +0.023 A ENDBRANCH 37 40 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 5 24 TORSDOF 13