REMARK Name = BDB010864 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.223 2.343 0.374 0.00 0.00 +0.145 A ATOM 2 N LIG 1 -0.617 1.108 0.498 0.00 0.00 -0.321 N ATOM 3 C LIG 1 0.716 1.268 0.179 0.00 0.00 +0.128 A ATOM 4 C LIG 1 0.789 2.571 -0.292 0.00 0.00 +0.184 A ATOM 5 N LIG 1 1.899 3.131 -0.792 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 2.931 2.287 -0.795 0.00 0.00 +0.203 A ATOM 7 N LIG 1 2.971 1.015 -0.328 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 1.861 0.474 0.208 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -0.396 3.226 -0.146 0.00 0.00 -0.210 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 4.212 2.787 -1.341 0.00 0.00 +0.220 A ATOM 11 N LIG 1 5.277 1.968 -1.353 0.00 0.00 -0.269 N ATOM 12 H LIG 1 5.309 1.015 -1.033 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 6.293 2.657 -1.886 0.00 0.00 +0.440 A ATOM 14 O LIG 1 7.427 2.240 -2.059 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 5.845 3.913 -2.208 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 4.463 3.958 -1.830 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 1 17 ATOM 17 C LIG 1 -2.687 2.724 0.866 0.00 0.00 +0.127 C ATOM 18 C LIG 1 -3.146 4.158 0.429 0.00 0.00 +0.043 C ATOM 19 C LIG 1 -4.518 3.547 0.091 0.00 0.00 +0.006 C ATOM 20 C LIG 1 -3.792 2.206 -0.113 0.00 0.00 +0.043 C BRANCH 17 21 ATOM 21 O LIG 1 -2.937 2.389 2.262 0.00 0.00 -0.366 OA BRANCH 21 23 ATOM 22 C LIG 1 -2.769 2.886 4.590 0.00 0.00 +0.034 C ATOM 23 C LIG 1 -2.110 3.031 3.232 0.00 0.00 +0.158 C ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 1 17 BRANCH 8 24 ATOM 24 N LIG 1 1.880 -0.792 0.762 0.00 0.00 -0.324 N ATOM 25 H LIG 1 1.285 -0.868 1.577 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 3.084 -1.621 0.853 0.00 0.00 +0.072 C ATOM 27 C LIG 1 4.143 -1.001 1.760 0.00 0.00 +0.028 C BRANCH 26 28 ATOM 28 C LIG 1 3.664 -1.992 -0.512 0.00 0.00 +0.009 C ATOM 29 C LIG 1 2.727 -2.783 -1.468 0.00 0.00 +0.005 C ATOM 30 C LIG 1 3.972 -3.567 -1.926 0.00 0.00 +0.001 C ATOM 31 C LIG 1 4.597 -3.236 -0.555 0.00 0.00 +0.005 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 8 24 BRANCH 2 32 ATOM 32 C LIG 1 -1.275 -0.120 0.912 0.00 0.00 +0.127 C BRANCH 32 33 ATOM 33 C LIG 1 -1.287 -1.246 -0.148 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -2.129 -0.904 -1.394 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -3.544 -1.466 -1.310 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -3.551 -3.002 -1.195 0.00 0.00 -0.014 C ATOM 37 C LIG 1 -3.741 -3.665 -2.560 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -2.284 -3.547 -0.512 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -1.741 -2.562 0.515 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 9