Table 1.

ZINC Database ID’s for each HiPen molecule; the total number of atoms ($N_{tot}$) and total number of heavy atoms ($N_{heavy}$) per molecule; ParamChem reported CGenFF penalties; calculated $\Delta A$ “offset” for each molecule in the dataset should be added or subtracted (to positive and negative $\Delta A$’s respectively) to every $\Delta A$ listed in Table 2 and Table 3 to give the total calculated $\Delta A$.

	ZINC ID	${\mathit{N}}_{\mathit{tot}}/{\mathit{N}}_{\mathit{Heavy}}$	CGenFF Penalties		Offset (kcal/mol)
			Param	Charge
1	00061095	36/21	432.10	200.99	29,000
2	00077329	16/10	378.50	347.24	15,000
3	00079729	18/13	683.00	207.72	17,000
4	00086442	21/12	312.50	283.62	19,000
5	00087557	31/17	378.50	347.31	25,000
6	00095858	25/16	567.90	361.40	25,000
7	00107550	21/11	378.50	347.29	16,000
8	00107778	22/15	378.50	347.29	21,000
9	00123162	34/21	385.50	217.28	29,000
10	00133435	34/22	470.50	27.14	28,000
11	00138607	36/20	336.00	261.56	29,000
12	00140610	20/12	449.00	214.90	17,000
13	00164361	23/14	424.00	194.49	20,000
14	00167648	44/26	436.50	226.60	35,000
15	00169358	26/16	540.40	142.16	22,000
16	01755198	28/12	329.00	21.11	19,000
17	01867000	32/18	470.50	5.82	22,000
18	03127671	41/24	329.00	25.20	34,000
19	04344392	52/29	329.00	24.78	40,000
20	04363792	28/21	698.00	185.49	28,000
21	06568023	30/18	329.00	21.60	25,000
22	33381936	33/21	545.50	395.62	30,000