[
  {
    "molid": "mol20188",
    "smiles": "Oc1cccc(Nc2c3ccccc3nc3ccccc23)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[O-]c1cccc(Nc2c3ccccc3[nH+]c3ccccc23)c1",
        "std_free_energy": -4.927347183227539,
        "relative_population": 0.6120433123500582
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Oc1cccc(Nc2c3ccccc3nc3ccccc23)c1",
        "std_free_energy": -4.39496374130249,
        "relative_population": 0.35939411866386983
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1cccc(Nc2c3ccccc3[nH+]c3ccccc23)c1",
        "std_free_energy": -9.217564582824707,
        "relative_population": 0.6857828166222604
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1cccc([NH2+]c2c3ccccc3nc3ccccc23)c1",
        "std_free_energy": -8.437088012695312,
        "relative_population": 0.31421718337770244
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]