REMARK Name = BDB005843 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.846 1.876 -0.774 0.00 0.00 +0.142 A ATOM 2 N LIG 1 0.451 0.550 -0.891 0.00 0.00 -0.323 N ATOM 3 C LIG 1 1.487 -0.229 -0.393 0.00 0.00 +0.095 A ATOM 4 C LIG 1 2.263 0.690 0.317 0.00 0.00 +0.094 A ATOM 5 C LIG 1 3.330 0.270 1.106 0.00 0.00 +0.061 A ATOM 6 C LIG 1 3.570 -1.087 1.094 0.00 0.00 +0.112 A ATOM 7 N LIG 1 2.879 -1.993 0.355 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 1.845 -1.585 -0.431 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.858 1.970 0.070 0.00 0.00 -0.229 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 4.674 -1.645 1.893 0.00 0.00 +0.201 A ATOM 11 N LIG 1 4.923 -2.960 1.838 0.00 0.00 -0.270 N ATOM 12 H LIG 1 4.431 -3.648 1.293 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 5.965 -3.191 2.646 0.00 0.00 +0.440 A ATOM 14 O LIG 1 6.485 -4.275 2.857 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 6.355 -1.996 3.202 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 5.473 -0.997 2.674 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 1.293 -2.605 -1.311 0.00 0.00 +0.022 A ATOM 18 C LIG 1 1.240 -2.442 -2.703 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.736 -3.462 -3.507 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 0.644 -3.261 -5.208 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 0.310 -4.633 -2.902 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.364 -4.845 -1.567 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.867 -3.837 -0.812 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 0.230 3.041 -1.514 0.00 0.00 +0.209 C BRANCH 24 25 ATOM 25 O LIG 1 -1.001 3.330 -0.857 0.00 0.00 -0.367 OA BRANCH 25 27 ATOM 26 C LIG 1 -2.078 5.463 -0.657 0.00 0.00 +0.034 C ATOM 27 C LIG 1 -1.838 4.256 -1.544 0.00 0.00 +0.157 C ENDBRANCH 25 27 ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 1.198 4.250 -1.537 0.00 0.00 +0.195 C BRANCH 28 29 ATOM 29 O LIG 1 1.456 4.783 -0.236 0.00 0.00 -0.392 OA ATOM 30 H LIG 1 1.691 4.010 0.322 0.00 0.00 +0.210 HD ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 1 24 BRANCH 2 31 ATOM 31 C LIG 1 -0.833 0.104 -1.406 0.00 0.00 +0.127 C BRANCH 31 32 ATOM 32 C LIG 1 -1.930 -0.269 -0.373 0.00 0.00 +0.009 C ATOM 33 C LIG 1 -2.292 0.877 0.582 0.00 0.00 +0.005 C ATOM 34 C LIG 1 -3.400 0.493 1.564 0.00 0.00 +0.003 C ATOM 35 C LIG 1 -3.059 -0.780 2.343 0.00 0.00 -0.014 C ATOM 36 C LIG 1 -4.205 -1.164 3.277 0.00 0.00 +0.007 C ATOM 37 C LIG 1 -2.741 -1.925 1.379 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -1.617 -1.548 0.414 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 9