[
  {
    "molid": "mol7202",
    "smiles": "CCCCc1c(O)ncnc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCc1c(O)ncnc1O",
        "std_free_energy": -5.684182167053223,
        "relative_population": 0.9999977490589355
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCc1c(O)nc[nH+]c1O",
        "std_free_energy": 6.789440631866455,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCCc1c([O-])ncnc1O",
        "std_free_energy": -5.5640153884887695,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.26,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.26000022888184,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -0.540000021457672,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]