[
  {
    "molid": "mol13392",
    "smiles": "Cn1c(CCl)nc2c(O)ccc(O)c21",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cn1c(CCl)nc2c(O)ccc(O)c21",
        "std_free_energy": -6.204947471618652,
        "relative_population": 0.9983282051486275
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c(CCl)[nH+]c2c(O)ccc(O)c21",
        "std_free_energy": -0.21929557621479034,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1c(CCl)nc2c([O-])ccc(O)c21",
        "std_free_energy": -1.4786735773086548,
        "relative_population": 0.5135586737488069
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cn1c(CCl)nc2c(O)ccc([O-])c21",
        "std_free_energy": -1.4243324995040894,
        "relative_population": 0.4863960488901646
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.3999996,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.39999961853027,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.0300002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.03000020980835,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]