[
  {
    "molid": "mol4151",
    "smiles": "CCOC(OCC)c1cc(O)ncn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(OCC)c1cc(O)ncn1",
        "std_free_energy": -6.827771186828613,
        "relative_population": 0.9999539664258903
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(OCC)c1cc(O)nc[nH+]1",
        "std_free_energy": 5.7657599449157715,
        "relative_population": 0.5917258900736867
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(OCC)c1cc(O)[nH+]cn1",
        "std_free_energy": 6.13686466217041,
        "relative_population": 0.40827410992631336
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOC(OCC)c1cc([O-])ncn1",
        "std_free_energy": -1.6025562286376953,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]