REMARK Name = BDB010571 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.659 -0.257 0.331 0.00 0.00 +0.201 A ATOM 2 N LIG 1 0.328 0.029 0.595 0.00 0.00 -0.308 N ATOM 3 C LIG 1 0.188 1.400 0.585 0.00 0.00 +0.115 A ATOM 4 C LIG 1 1.429 1.854 0.159 0.00 0.00 +0.184 A ATOM 5 N LIG 1 1.731 3.144 -0.057 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 0.707 3.963 0.184 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -0.533 3.635 0.615 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -0.812 2.330 0.839 0.00 0.00 +0.101 A ATOM 9 N LIG 1 2.308 0.831 -0.009 0.00 0.00 -0.194 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 0.932 5.410 -0.029 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -0.071 6.270 0.218 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -0.995 6.047 0.547 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 0.393 7.497 -0.048 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -0.234 8.538 0.062 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 1.695 7.388 -0.467 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 2.013 5.991 -0.439 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.141 2.039 1.357 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -3.273 2.204 0.545 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -4.547 1.932 1.045 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -5.919 2.113 0.023 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -4.715 1.506 2.360 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.602 1.358 3.186 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.324 1.627 2.689 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 2.465 -2.059 1.683 0.00 0.00 +0.132 C ATOM 25 N LIG 1 2.133 -1.533 0.355 0.00 0.00 -0.300 N BRANCH 25 26 ATOM 26 C LIG 1 3.083 -1.890 -0.722 0.00 0.00 +0.142 C BRANCH 26 27 ATOM 27 C LIG 1 4.548 -1.854 -0.338 0.00 0.00 -0.030 A ATOM 28 C LIG 1 5.240 -0.637 -0.252 0.00 0.00 +0.005 A ATOM 29 C LIG 1 6.589 -0.609 0.106 0.00 0.00 +0.000 A ATOM 30 C LIG 1 7.265 -1.796 0.378 0.00 0.00 +0.000 A ATOM 31 C LIG 1 6.592 -3.014 0.294 0.00 0.00 +0.000 A ATOM 32 C LIG 1 5.242 -3.043 -0.062 0.00 0.00 +0.005 A ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 BRANCH 2 33 ATOM 33 C LIG 1 -0.717 -0.973 0.734 0.00 0.00 +0.128 C BRANCH 33 34 ATOM 34 C LIG 1 -1.081 -1.702 -0.578 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -1.830 -0.799 -1.580 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -3.344 -0.973 -1.497 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -3.782 -2.415 -1.809 0.00 0.00 -0.014 C ATOM 38 C LIG 1 -4.178 -2.575 -3.278 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -2.706 -3.449 -1.433 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -1.879 -2.979 -0.243 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 7