[
  {
    "molid": "mol2157",
    "smiles": "Oc1nncc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1nncc2ccccc12",
        "std_free_energy": -8.356395721435547,
        "relative_population": 0.9999991802960708
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1[nH+]ncc2ccccc12",
        "std_free_energy": 12.222298622131348,
        "relative_population": 0.5854247710359364
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1n[nH+]cc2ccccc12",
        "std_free_energy": 12.567381858825684,
        "relative_population": 0.41457522896406374
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1nncc2ccccc12",
        "std_free_energy": 4.285203456878662,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.99,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -2.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]