On Mon, Apr 12, 2010, Alan wrote:
>
> HETATM 759 O1 MOL 1 30.900 25.892 20.427 1.00 0.00
> HETATM 760 N1 MOL 1 31.331 26.323 21.712 1.00 0.00
> HETATM 761 O2 MOL 1 30.655 27.390 22.350 1.00 0.00
> HETATM 762 C1 MOL 1 32.091 25.503 22.441 1.00 0.00
> HETATM 763 C2 MOL 1 31.844 25.301 23.730 1.00 0.00
> HETATM 764 H1 MOL 1 30.874 25.361 24.226 1.00 0.00
> HETATM 765 N2 MOL 1 33.000 24.989 24.302 1.00 0.00
> HETATM 766 C3 MOL 1 33.938 24.991 23.361 1.00 0.00
> HETATM 767 C4 MOL 1 35.434 24.817 23.685 1.00 0.00
> HETATM 768 N3 MOL 1 33.383 25.279 22.180 1.00 0.00
> HETATM 769 C5 MOL 1 34.050 25.098 20.854 1.00 0.00
> HETATM 770 C6 MOL 1 34.970 26.276 20.500 1.00 0.00
> HETATM 771 O3 MOL 1 34.178 27.330 19.950 1.00 0.00
> HETATM 772 H2 MOL 1 34.118 28.084 20.607 1.00 0.00
> HETATM 773 H3 MOL 1 33.261 25.049 20.104 1.00 0.00
> HETATM 774 H4 MOL 1 34.640 24.182 20.894 1.00 0.00
> HETATM 775 H5 MOL 1 35.756 26.002 19.796 1.00 0.00
> HETATM 776 H6 MOL 1 35.433 26.666 21.407 1.00 0.00
> HETATM 777 H7 MOL 1 36.170 24.824 22.882 1.00 0.00
> HETATM 778 H8 MOL 1 35.756 24.686 24.719 1.00 0.00
>
> INFO: Number of electrons is odd: 89
Your molecule has a weird geometry around atom C4, and an add number of
electrons with neutral charge. Antechamber only works on closed shell
molecules.
...dac
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Received on Mon Apr 12 2010 - 07:30:05 PDT
