REMARK Name = BDB010563 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.478 1.633 -0.306 0.00 0.00 +0.201 A ATOM 2 N LIG 1 0.583 0.312 -0.727 0.00 0.00 -0.308 N ATOM 3 C LIG 1 1.629 -0.255 -0.027 0.00 0.00 +0.115 A ATOM 4 C LIG 1 1.916 0.690 0.948 0.00 0.00 +0.184 A ATOM 5 N LIG 1 2.812 0.523 1.933 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 3.419 -0.670 1.877 0.00 0.00 +0.202 A ATOM 7 N LIG 1 3.251 -1.635 0.956 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 2.362 -1.438 -0.045 0.00 0.00 +0.101 A ATOM 9 N LIG 1 1.208 1.835 0.766 0.00 0.00 -0.194 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 4.399 -0.928 2.956 0.00 0.00 +0.220 A ATOM 11 N LIG 1 4.613 0.016 3.888 0.00 0.00 -0.269 N ATOM 12 H LIG 1 4.174 0.920 3.952 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 5.533 -0.471 4.731 0.00 0.00 +0.440 A ATOM 14 O LIG 1 5.984 0.103 5.709 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 5.886 -1.729 4.309 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 5.112 -1.993 3.132 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 2.323 -2.471 -1.074 0.00 0.00 +0.004 A ATOM 18 C LIG 1 2.034 -3.803 -0.735 0.00 0.00 +0.030 A ATOM 19 C LIG 1 2.014 -4.796 -1.714 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 1.624 -6.415 -1.279 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 2.304 -4.489 -3.041 0.00 0.00 +0.020 A ATOM 22 C LIG 1 2.626 -3.179 -3.390 0.00 0.00 +0.002 A ATOM 23 C LIG 1 2.642 -2.180 -2.413 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 -0.725 3.731 -0.073 0.00 0.00 +0.102 C ATOM 25 N LIG 1 -0.335 2.545 -0.919 0.00 0.00 -0.294 N ATOM 26 C LIG 1 0.077 2.940 -2.295 0.00 0.00 +0.136 C ATOM 27 C LIG 1 0.648 4.362 -2.317 0.00 0.00 +0.179 C ATOM 28 O LIG 1 -0.318 5.349 -1.940 0.00 0.00 -0.376 OA ATOM 29 C LIG 1 -1.271 4.864 -0.980 0.00 0.00 +0.182 C BRANCH 24 31 ATOM 30 C LIG 1 -2.127 4.396 1.970 0.00 0.00 +0.006 C ATOM 31 C LIG 1 -1.776 3.303 0.971 0.00 0.00 +0.021 C ENDBRANCH 24 31 ENDBRANCH 1 25 BRANCH 2 32 ATOM 32 C LIG 1 -0.308 -0.342 -1.668 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LIG 1 -1.575 -1.015 -1.092 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -2.502 -0.036 -0.361 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -3.784 -0.716 0.116 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -3.478 -1.925 1.009 0.00 0.00 -0.014 C ATOM 37 C LIG 1 -4.769 -2.619 1.439 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -2.548 -2.908 0.289 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -1.270 -2.228 -0.203 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 6