REMARK Name = BDB011057 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.835 1.778 -0.005 0.00 0.00 +0.145 A ATOM 2 N LIG 1 0.473 0.456 -0.264 0.00 0.00 -0.322 N ATOM 3 C LIG 1 1.594 -0.324 -0.042 0.00 0.00 +0.114 A ATOM 4 C LIG 1 2.466 0.531 0.613 0.00 0.00 +0.183 A ATOM 5 N LIG 1 3.652 0.169 1.122 0.00 0.00 -0.202 NA ATOM 6 C LIG 1 3.933 -1.121 0.927 0.00 0.00 +0.220 A ATOM 7 N LIG 1 3.181 -2.026 0.261 0.00 0.00 -0.221 NA ATOM 8 C LIG 1 1.998 -1.637 -0.270 0.00 0.00 +0.102 A ATOM 9 N LIG 1 1.994 1.804 0.628 0.00 0.00 -0.210 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 5.213 -1.605 1.484 0.00 0.00 +0.287 A ATOM 11 O LIG 1 5.484 -2.921 1.276 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 6.690 -3.106 1.876 0.00 0.00 +0.436 A ATOM 13 O LIG 1 7.308 -4.154 1.927 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 7.051 -1.896 2.397 0.00 0.00 -0.208 N ATOM 15 H LIG 1 7.904 -1.706 2.906 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 6.115 -0.944 2.149 0.00 0.00 -0.127 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 1.312 -2.629 -1.083 0.00 0.00 +0.022 A ATOM 18 C LIG 1 1.016 -2.409 -2.437 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.371 -3.395 -3.178 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -0.020 -3.126 -4.827 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 0.046 -4.587 -2.553 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.329 -4.853 -1.258 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.970 -3.879 -0.565 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 0.066 3.035 -0.416 0.00 0.00 +0.126 C ATOM 25 C LIG 1 0.038 3.131 -1.965 0.00 0.00 +0.043 C ATOM 26 C LIG 1 -0.632 4.413 -2.464 0.00 0.00 +0.003 C ATOM 27 C LIG 1 0.046 5.655 -1.900 0.00 0.00 +0.000 C ATOM 28 C LIG 1 0.114 5.608 -0.380 0.00 0.00 +0.003 C ATOM 29 C LIG 1 0.770 4.316 0.114 0.00 0.00 +0.043 C BRANCH 24 31 ATOM 30 C LIG 1 -1.511 3.135 1.428 0.00 0.00 +0.195 C ATOM 31 O LIG 1 -1.293 2.908 0.039 0.00 0.00 -0.369 OA ENDBRANCH 24 31 ENDBRANCH 1 24 BRANCH 2 32 ATOM 32 C LIG 1 -0.854 -0.014 -0.632 0.00 0.00 +0.127 C BRANCH 32 33 ATOM 33 C LIG 1 -1.792 -0.312 0.560 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -1.483 -1.635 1.287 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -2.306 -2.799 0.743 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -3.817 -2.570 0.926 0.00 0.00 -0.014 C ATOM 37 C LIG 1 -4.342 -3.272 2.179 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -4.184 -1.076 0.963 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -3.257 -0.260 0.071 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 6