REMARK Name = BDB028421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.000 -0.555 -2.319 0.00 0.00 -0.014 A ATOM 2 C LIG 1 -0.694 -0.308 -1.868 0.00 0.00 +0.019 A ATOM 3 C LIG 1 0.212 -1.363 -1.700 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -0.183 -2.657 -2.036 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.777 -3.763 -1.893 0.00 0.00 +0.272 A ATOM 6 N LIG 1 2.022 -3.422 -1.429 0.00 0.00 -0.242 N ATOM 7 H LIG 1 2.701 -4.170 -1.330 0.00 0.00 +0.192 HD ATOM 8 N LIG 1 2.428 -2.179 -1.061 0.00 0.00 -0.174 NA ATOM 9 O LIG 1 0.475 -4.916 -2.181 0.00 0.00 -0.266 OA ATOM 10 C LIG 1 -1.474 -2.909 -2.514 0.00 0.00 +0.014 A ATOM 11 C LIG 1 1.588 -1.189 -1.163 0.00 0.00 +0.087 A ATOM 12 C LIG 1 -2.383 -1.859 -2.650 0.00 0.00 +0.009 A ENDROOT BRANCH 1 16 ATOM 13 C LIG 1 -5.010 3.248 -1.210 0.00 0.00 +0.173 C ATOM 14 N LIG 1 -4.276 2.208 -1.895 0.00 0.00 -0.266 N ATOM 15 C LIG 1 -3.304 1.383 -1.371 0.00 0.00 +0.078 A ATOM 16 C LIG 1 -2.961 0.527 -2.412 0.00 0.00 +0.027 A ATOM 17 C LIG 1 -3.774 0.925 -3.493 0.00 0.00 +0.143 A ATOM 18 N LIG 1 -4.548 1.969 -3.191 0.00 0.00 -0.179 NA BRANCH 15 19 ATOM 19 C LIG 1 -2.829 1.441 0.017 0.00 0.00 +0.019 A ATOM 20 C LIG 1 -3.145 0.443 0.965 0.00 0.00 +0.079 A ATOM 21 C LIG 1 -2.599 0.527 2.254 0.00 0.00 +0.059 A ATOM 22 CL LIG 1 -2.932 -0.655 3.473 0.00 0.00 -0.082 Cl ATOM 23 C LIG 1 -1.755 1.586 2.600 0.00 0.00 +0.021 A ATOM 24 C LIG 1 -1.452 2.575 1.668 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.986 2.504 0.384 0.00 0.00 +0.011 A BRANCH 20 26 ATOM 26 C LIG 1 -4.021 -0.641 0.617 0.00 0.00 +0.101 C ATOM 27 N LIG 1 -4.738 -1.505 0.320 0.00 0.00 -0.191 NA ENDBRANCH 20 26 ENDBRANCH 15 19 ENDBRANCH 1 16 BRANCH 11 28 ATOM 28 C LIG 1 2.059 0.206 -0.733 0.00 0.00 +0.174 C BRANCH 28 29 ATOM 29 N LIG 1 2.958 0.096 0.395 0.00 0.00 -0.228 N ATOM 30 C LIG 1 4.322 0.074 0.299 0.00 0.00 +0.254 C ATOM 31 O LIG 1 5.027 0.216 -0.681 0.00 0.00 -0.270 OA ATOM 32 C LIG 1 4.825 -0.115 1.660 0.00 0.00 +0.049 A ATOM 33 C LIG 1 3.732 -0.174 2.507 0.00 0.00 +0.049 A ATOM 34 C LIG 1 3.870 -0.345 3.871 0.00 0.00 +0.014 A ATOM 35 C LIG 1 5.171 -0.457 4.371 0.00 0.00 +0.001 A ATOM 36 C LIG 1 6.286 -0.395 3.508 0.00 0.00 +0.001 A ATOM 37 C LIG 1 6.119 -0.221 2.130 0.00 0.00 +0.014 A ATOM 38 C LIG 1 2.530 -0.024 1.688 0.00 0.00 +0.254 C ATOM 39 O LIG 1 1.393 0.003 2.119 0.00 0.00 -0.270 OA ENDBRANCH 28 29 ENDBRANCH 11 28 TORSDOF 5