[
  {
    "molid": "mol7627",
    "smiles": "CCCOc1nc(N)nc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCOc1nc(N)nc(N)n1",
        "std_free_energy": -7.3322672843933105,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCOc1nc(N)[nH+]c(N)n1",
        "std_free_energy": 0.7428378462791443,
        "relative_population": 0.35095306501316814
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCOc1nc(N)nc(N)[nH+]1",
        "std_free_energy": 0.7774653434753418,
        "relative_population": 0.3390084385055613
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCOc1nc(N)nc([NH3+])n1",
        "std_free_energy": 0.8667938709259033,
        "relative_population": 0.3100384964812705
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]