REMARK Name = BDB002597 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.232 -0.833 0.737 0.00 0.00 +0.150 A ATOM 2 N LIG 1 0.832 0.074 -0.059 0.00 0.00 -0.160 NA ATOM 3 N LIG 1 2.164 -0.126 0.110 0.00 0.00 -0.209 N ATOM 4 C LIG 1 2.409 -1.163 1.016 0.00 0.00 +0.157 A ATOM 5 N LIG 1 3.672 -1.556 1.353 0.00 0.00 -0.232 NA ATOM 6 C LIG 1 4.649 -0.913 0.787 0.00 0.00 +0.049 A ATOM 7 C LIG 1 4.489 0.202 -0.189 0.00 0.00 +0.056 A ATOM 8 C LIG 1 3.222 0.550 -0.488 0.00 0.00 +0.149 A ATOM 9 C LIG 1 1.180 -1.621 1.422 0.00 0.00 +0.083 A ENDROOT BRANCH 1 12 ATOM 10 N LIG 1 -1.872 -0.012 0.029 0.00 0.00 -0.277 N ATOM 11 H LIG 1 -1.249 0.595 -0.505 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -1.237 -0.934 0.832 0.00 0.00 +0.269 C ATOM 13 O LIG 1 -1.775 -1.762 1.559 0.00 0.00 -0.268 OA BRANCH 10 19 ATOM 14 C LIG 1 -5.600 -0.254 0.258 0.00 0.00 +0.140 A ATOM 15 C LIG 1 -5.941 0.771 -0.638 0.00 0.00 +0.086 A ATOM 16 CL LIG 1 -7.595 1.162 -0.972 0.00 0.00 -0.080 Cl ATOM 17 C LIG 1 -4.954 1.515 -1.293 0.00 0.00 +0.071 A ATOM 18 C LIG 1 -3.607 1.240 -1.060 0.00 0.00 +0.143 A ATOM 19 C LIG 1 -3.250 0.213 -0.162 0.00 0.00 +0.079 A ATOM 20 C LIG 1 -4.246 -0.525 0.488 0.00 0.00 +0.074 A BRANCH 14 22 ATOM 21 C LIG 1 -6.317 -1.969 1.762 0.00 0.00 +0.277 C ATOM 22 O LIG 1 -6.639 -0.925 0.850 0.00 0.00 -0.494 OA ENDBRANCH 14 22 BRANCH 18 23 ATOM 23 O LIG 1 -2.555 1.905 -1.646 0.00 0.00 -0.493 OA ATOM 24 C LIG 1 -2.869 2.950 -2.558 0.00 0.00 +0.277 C ENDBRANCH 18 23 ENDBRANCH 10 19 ENDBRANCH 1 12 BRANCH 8 25 ATOM 25 C LIG 1 2.868 1.632 -1.433 0.00 0.00 +0.434 C ATOM 26 F LIG 1 2.160 2.630 -0.848 0.00 0.00 -0.164 F ATOM 27 F LIG 1 2.152 1.188 -2.496 0.00 0.00 -0.164 F ATOM 28 F LIG 1 3.981 2.222 -1.954 0.00 0.00 -0.164 F ENDBRANCH 8 25 BRANCH 6 29 ATOM 29 C LIG 1 6.019 -1.354 1.166 0.00 0.00 +0.038 C ATOM 30 C LIG 1 7.166 -1.383 0.186 0.00 0.00 +0.010 C ATOM 31 C LIG 1 7.172 -0.393 1.318 0.00 0.00 +0.010 C ENDBRANCH 6 29 TORSDOF 6