[
  {
    "molid": "mol12786",
    "smiles": "ONc1ccnc2ccccc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "ONc1ccnc2ccccc12",
        "std_free_energy": -4.842576026916504,
        "relative_population": 0.9966578868175219
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "ONc1cc[nH+]c2ccccc12",
        "std_free_energy": -6.49828577041626,
        "relative_population": 0.9705706252641373
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.7600002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]