[
  {
    "molid": "mol15808",
    "smiles": "Oc1cc2cccnc2c2cccnc12",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Oc1cc2cccnc2c2cccnc12",
        "std_free_energy": -6.655426979064941,
        "relative_population": 0.9660013522790036
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1cc2cccnc2c2ccc[nH+]c12",
        "std_free_energy": -0.05500796437263489,
        "relative_population": 0.5670666271495662
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1cc2ccc[nH+]c2c2cccnc12",
        "std_free_energy": 0.2153228223323822,
        "relative_population": 0.4327438654933639
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1cc2cccnc2c2cccnc12",
        "std_free_energy": -1.8146226406097412,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.9000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.90000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]