. Author manuscript; available in PMC: 2012 Oct 27.

Published in final edited form as: J Comput Chem. 2011 Apr 27;32(10):2119–2126. doi: 10.1002/jcc.21794

Table 1.

Listing of Atom Names, Types, and Partial Charges for Org27569 (see Figure 1 for atom numbering system).

Atom	Type	Partial Charge^a	Atom	Type	Partial Charge^a
C1	CL1	−0.13	H7/H8/H9	HG3	0.09
C1	CC0	0.11	C11	CO1	0.51
C2	C61	−0.15	O1	OD1	−0.51
H1	H62	0.13	N2	NG1	−0.47
C3	C61	0.03	H10	HP1	0.47
C4	C61	−0.15	C12/C13	C21	−0.18
H2	H62	0.13	H11/H12/H13/H14	HG2	0.09
C5	C61	−0.27	C17	C61	0.0
H3	H61	0.16	C15/C16/C18/C19	C61	−0.115
C6	CC0	0.24	H15/H16/H17/H18	H61	0.115
C7	C51	−0.03	C14	C61	0.14
C8	C51	0.07	N3	N31	−0.50
N1	N51	−0.51	C20/C21	C21	0.0
H4	HP1	0.37	C22/C23/C24	C21	−0.18
C9	C21	−0.18	H19/H22	HG2	0.09
H5/H6	HG2	0.09	H23–H28	HG2	0.09
C10	C31	−0.27

Partial Charges are taken from the CGenFF database⁹ except for C14, N3, C20, C21, H21, H22, H23, and H24