[
  {
    "molid": "mol4581",
    "smiles": "Nc1ccc2[nH]ncc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc2[nH]ncc2c1",
        "std_free_energy": -6.228616714477539,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc2[nH]ncc2c1",
        "std_free_energy": -2.8137245178222656,
        "relative_population": 0.824801059355187
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc2[nH][nH+]cc2c1",
        "std_free_energy": -1.2645044326782227,
        "relative_population": 0.17519894064481306
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc2[n-]ncc2c1",
        "std_free_energy": 11.43312931060791,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 14.59,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.1500001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]