REMARK Name = BDB010557 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.973 1.759 0.249 0.00 0.00 +0.199 A ATOM 2 N LIG 1 -0.649 0.561 -0.373 0.00 0.00 -0.309 N ATOM 3 C LIG 1 -1.570 -0.382 0.030 0.00 0.00 +0.115 A ATOM 4 C LIG 1 -2.335 0.290 0.972 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -3.334 -0.262 1.680 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -3.521 -1.554 1.381 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -2.857 -2.293 0.474 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -1.869 -1.712 -0.244 0.00 0.00 +0.101 A ATOM 9 N LIG 1 -1.968 1.593 1.085 0.00 0.00 -0.195 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.598 -2.225 2.143 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -5.292 -1.524 3.055 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.170 -0.554 3.300 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -6.190 -2.361 3.589 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -7.004 -2.082 4.455 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -6.043 -3.591 2.997 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.979 -3.458 2.046 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.241 -2.548 -1.256 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -0.423 -3.625 -0.883 0.00 0.00 +0.030 A ATOM 19 C LIG 1 0.168 -4.434 -1.854 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 1.195 -5.728 -1.376 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -0.057 -4.194 -3.208 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -0.888 -3.144 -3.594 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -1.480 -2.331 -2.624 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 N LIG 1 -0.312 2.909 -0.021 0.00 0.00 -0.308 N ATOM 25 H LIG 1 0.568 2.882 -0.523 0.00 0.00 +0.149 HD BRANCH 24 27 ATOM 26 C LIG 1 0.368 5.231 0.133 0.00 0.00 +0.033 C ATOM 27 C LIG 1 -0.450 4.117 0.824 0.00 0.00 +0.052 C ATOM 28 C LIG 1 0.168 3.863 2.209 0.00 0.00 +0.033 C BRANCH 27 29 ATOM 29 C LIG 1 -1.927 4.580 0.953 0.00 0.00 +0.181 C BRANCH 29 30 ATOM 30 O LIG 1 -2.028 5.884 1.532 0.00 0.00 -0.393 OA ATOM 31 H LIG 1 -2.979 6.065 1.632 0.00 0.00 +0.209 HD ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 2 32 ATOM 32 C LIG 1 0.477 0.379 -1.275 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LIG 1 1.854 0.366 -0.576 0.00 0.00 +0.009 C ATOM 34 C LIG 1 2.959 0.599 -1.626 0.00 0.00 +0.005 C ATOM 35 C LIG 1 4.309 0.089 -1.140 0.00 0.00 +0.003 C ATOM 36 C LIG 1 4.291 -1.436 -0.938 0.00 0.00 -0.014 C ATOM 37 C LIG 1 5.363 -1.848 0.072 0.00 0.00 +0.007 C ATOM 38 C LIG 1 2.901 -1.957 -0.530 0.00 0.00 +0.003 C ATOM 39 C LIG 1 2.100 -0.916 0.246 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 8