[
  {
    "molid": "mol4698",
    "smiles": "Oc1cnc2cnccc2n1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Oc1cnc2cnccc2n1",
        "std_free_energy": -7.730961799621582,
        "relative_population": 0.9980613644125911
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1c[nH+]c2cnccc2n1",
        "std_free_energy": 3.1491587162017822,
        "relative_population": 0.136406483975409
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1cnc2c[nH+]ccc2n1",
        "std_free_energy": 1.387311339378357,
        "relative_population": 0.794320202435839
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Oc1cnc2cnccc2[nH+]1",
        "std_free_energy": 3.8271028995513916,
        "relative_population": 0.06924805772672006
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1cnc2cnccc2n1",
        "std_free_energy": -4.381972312927246,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.91,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.90000009536743,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.90999984741211,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.75999999046326,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]