[
  {
    "molid": "mol29635",
    "smiles": "NC(=O)N1c2ccccc2C=Cc2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)N1c2ccccc2C=Cc2ccccc21",
        "std_free_energy": -7.376890659332275,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=[OH+])N1c2ccccc2C=Cc2ccccc21",
        "std_free_energy": 6.085819721221924,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]C(=O)N1c2ccccc2C=Cc2ccccc21",
        "std_free_energy": 10.04083251953125,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 14.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 13.94,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]