[
  {
    "molid": "mol7997",
    "smiles": "O=c1nccc2n1CCN2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1nccc2n1CCN2",
        "std_free_energy": -4.9026641845703125,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=c1[nH+]ccc2n1CCN2",
        "std_free_energy": -6.095561981201172,
        "relative_population": 0.5899821535544585
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=c1nccc2n1CC[NH2+]2",
        "std_free_energy": -5.731670379638672,
        "relative_population": 0.4100178464455416
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1nccc2n1CC[N-]2",
        "std_free_energy": 10.726308822631836,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]