REMARK Name = BDB032522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.161 -0.830 -1.029 0.00 0.00 -0.030 A ATOM 2 C LIG 1 0.098 -0.256 -0.786 0.00 0.00 +0.009 A ATOM 3 C LIG 1 0.909 -0.708 0.267 0.00 0.00 -0.038 A ATOM 4 C LIG 1 0.444 -1.748 1.082 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -0.810 -2.316 0.857 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.609 -1.859 -0.191 0.00 0.00 +0.005 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -2.018 -0.335 -2.171 0.00 0.00 +0.137 C BRANCH 7 8 ATOM 8 N LIG 1 -2.701 0.907 -1.816 0.00 0.00 -0.340 N ATOM 9 H LIG 1 -2.034 1.613 -1.518 0.00 0.00 +0.146 HD BRANCH 8 14 ATOM 10 C LIG 1 -7.445 1.146 1.288 0.00 0.00 +0.124 A ATOM 11 C LIG 1 -6.253 1.099 0.520 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -5.956 -0.090 -0.185 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -4.764 -0.142 -0.959 0.00 0.00 +0.033 A ATOM 14 C LIG 1 -3.848 0.913 -1.020 0.00 0.00 +0.028 A ATOM 15 C LIG 1 -4.187 2.089 -0.350 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -6.867 -1.161 -0.084 0.00 0.00 +0.067 A ATOM 17 CL LIG 1 -6.633 -2.678 -0.881 0.00 0.00 -0.081 Cl ATOM 18 C LIG 1 -8.002 -1.006 0.696 0.00 0.00 +0.133 A ATOM 19 C LIG 1 -5.353 2.182 0.414 0.00 0.00 +0.014 A ATOM 20 N LIG 1 -8.304 0.117 1.378 0.00 0.00 -0.239 NA BRANCH 10 21 ATOM 21 N LIG 1 -7.806 2.293 2.010 0.00 0.00 -0.343 N ATOM 22 H LIG 1 -7.912 3.075 1.371 0.00 0.00 +0.144 HD ATOM 23 H LIG 1 -7.078 2.515 2.681 0.00 0.00 +0.144 HD ENDBRANCH 10 21 ENDBRANCH 8 14 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 24 ATOM 24 C LIG 1 2.264 -0.084 0.514 0.00 0.00 +0.131 C BRANCH 24 25 ATOM 25 C LIG 1 3.339 -0.458 -0.502 0.00 0.00 +0.220 C ATOM 26 N LIG 1 4.647 -0.064 -0.209 0.00 0.00 -0.292 N ATOM 27 C LIG 1 5.651 -0.355 -1.245 0.00 0.00 +0.182 C ATOM 28 C LIG 1 7.050 -0.156 -0.755 0.00 0.00 +0.127 A ATOM 29 N LIG 1 7.329 0.330 0.496 0.00 0.00 -0.332 N ATOM 30 C LIG 1 8.680 0.420 0.640 0.00 0.00 +0.107 A ATOM 31 C LIG 1 9.184 -0.023 -0.561 0.00 0.00 +0.130 A ATOM 32 C LIG 1 6.314 0.669 1.466 0.00 0.00 +0.142 C ATOM 33 N LIG 1 8.170 -0.370 -1.418 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 4.993 0.978 0.767 0.00 0.00 +0.130 C ATOM 35 O LIG 1 3.079 -1.077 -1.535 0.00 0.00 -0.275 OA ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 6