[
  {
    "molid": "mol12029",
    "smiles": "O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1",
        "std_free_energy": -5.956079483032227,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1NC(=[OH+])NC1(c1ccccc1)c1ccccc1",
        "std_free_energy": 15.773595809936523,
        "relative_population": 0.9766335660214253
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1[N-]C(c2ccccc2)(c2ccccc2)C(=O)N1",
        "std_free_energy": -1.2878859043121338,
        "relative_population": 0.23740306182960783
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)N1",
        "std_free_energy": -2.4548561573028564,
        "relative_population": 0.7625969381703922
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C1[N-]C(=O)C(c2ccccc2)(c2ccccc2)[N-]1",
        "std_free_energy": 4.768001556396484,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.33,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.31,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.273333333,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 13.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]