[
  {
    "molid": "mol519",
    "smiles": "CN(C)CCn1cnc2c1c(=O)n(C)c(=O)n2C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCn1cnc2c1c(=O)n(C)c(=O)n2C",
        "std_free_energy": -3.9060442447662354,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c(=O)c2c(ncn2CC[NH+](C)C)n(C)c1=O",
        "std_free_energy": -8.173147201538086,
        "relative_population": 0.9247413719978133
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCn1c[nH+]c2c1c(=O)n(C)c(=O)n2C",
        "std_free_energy": -5.6645636558532715,
        "relative_population": 0.07525862800218668
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]