[
  {
    "molid": "mol4114",
    "smiles": "CCCCNc1ccnc(O)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCNc1ccnc(O)n1",
        "std_free_energy": -7.765622615814209,
        "relative_population": 0.9999974611279433
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCNc1cc[nH+]c(O)n1",
        "std_free_energy": -0.7206577062606812,
        "relative_population": 0.402335267479816
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCNc1ccnc(O)[nH+]1",
        "std_free_energy": -0.3966660797595978,
        "relative_population": 0.29099151632968095
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCC[NH2+]c1ccnc(O)n1",
        "std_free_energy": -0.44915470480918884,
        "relative_population": 0.30667321619050314
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.67,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.6900001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]