[
  {
    "molid": "mol7663",
    "smiles": "Cc1nnc(C)n1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nnc(C)n1N",
        "std_free_energy": -6.821262836456299,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1n[nH+]c(C)n1N",
        "std_free_energy": 0.7918242812156677,
        "relative_population": 0.6015416001832506
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nnc(C)n1[NH3+]",
        "std_free_energy": 1.2037168741226196,
        "relative_population": 0.3984583998167493
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]