REMARK Name = BDB010522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.975 1.660 0.422 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.710 0.431 -0.153 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.575 -0.482 0.409 0.00 0.00 +0.115 A ATOM 4 C LIG 1 -2.257 0.256 1.368 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -3.184 -0.251 2.196 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -3.392 -1.554 2.005 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -2.800 -2.364 1.097 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -1.878 -1.830 0.263 0.00 0.00 +0.101 A ATOM 9 N LIG 1 -1.882 1.564 1.362 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -1.474 3.493 -2.041 0.00 0.00 +0.030 C ATOM 11 C LIG 1 -1.212 3.827 -0.572 0.00 0.00 +0.099 C ATOM 12 N LIG 1 -0.312 2.785 0.031 0.00 0.00 -0.294 N ATOM 13 C LIG 1 0.534 3.360 1.119 0.00 0.00 +0.136 C ATOM 14 C LIG 1 -0.146 4.557 1.796 0.00 0.00 +0.179 C ATOM 15 O LIG 1 -0.355 5.654 0.893 0.00 0.00 -0.376 OA ATOM 16 C LIG 1 -0.568 5.228 -0.461 0.00 0.00 +0.182 C ENDBRANCH 1 12 BRANCH 6 17 ATOM 17 C LIG 1 -4.393 -2.216 2.873 0.00 0.00 +0.220 A ATOM 18 N LIG 1 -4.640 -3.525 2.703 0.00 0.00 -0.269 N ATOM 19 H LIG 1 -4.216 -4.142 2.030 0.00 0.00 +0.174 HD ATOM 20 C LIG 1 -5.573 -3.866 3.601 0.00 0.00 +0.440 A ATOM 21 O LIG 1 -6.053 -4.978 3.747 0.00 0.00 -0.221 OA ATOM 22 O LIG 1 -5.899 -2.751 4.332 0.00 0.00 -0.295 OA ATOM 23 N LIG 1 -5.096 -1.681 3.818 0.00 0.00 -0.051 NA ENDBRANCH 6 17 BRANCH 8 24 ATOM 24 C LIG 1 -1.311 -2.734 -0.725 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -0.353 -3.689 -0.351 0.00 0.00 +0.030 A ATOM 26 C LIG 1 0.185 -4.557 -1.301 0.00 0.00 +0.042 A ATOM 27 CL LIG 1 1.381 -5.700 -0.828 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -0.232 -4.501 -2.629 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -1.201 -3.575 -3.010 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -1.740 -2.700 -2.063 0.00 0.00 +0.010 A ENDBRANCH 8 24 BRANCH 2 31 ATOM 31 C LIG 1 0.307 0.206 -1.165 0.00 0.00 +0.128 C BRANCH 31 32 ATOM 32 C LIG 1 1.753 0.203 -0.632 0.00 0.00 +0.009 C ATOM 33 C LIG 1 2.747 0.211 -1.811 0.00 0.00 +0.005 C ATOM 34 C LIG 1 4.068 -0.503 -1.516 0.00 0.00 +0.003 C ATOM 35 C LIG 1 4.526 -0.371 -0.061 0.00 0.00 -0.014 C ATOM 36 C LIG 1 4.967 1.060 0.260 0.00 0.00 +0.007 C ATOM 37 C LIG 1 3.447 -0.864 0.920 0.00 0.00 +0.003 C ATOM 38 C LIG 1 2.044 -0.966 0.312 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 5