[
  {
    "molid": "mol5831",
    "smiles": "NC(=O)Nc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)Nc1ccccc1",
        "std_free_energy": -7.690637588500977,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=[OH+])Nc1ccccc1",
        "std_free_energy": 6.908505439758301,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]C(=O)Nc1ccccc1",
        "std_free_energy": 9.657903671264648,
        "relative_population": 0.44260355823918507
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "NC(=O)[N-]c1ccccc1",
        "std_free_energy": 9.427301406860352,
        "relative_population": 0.5573964417608149
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[NH-]C(=O)[N-]c1ccccc1",
        "std_free_energy": 12.598865509033203,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -0.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 16.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]