[
  {
    "molid": "mol10655",
    "smiles": "NNC(=O)COc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNC(=O)COc1ccccc1",
        "std_free_energy": -6.882884979248047,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]NC(=O)COc1ccccc1",
        "std_free_energy": 0.9168763756752014,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NNC(=O)[CH-]Oc1ccccc1",
        "std_free_energy": 7.301837921142578,
        "relative_population": 0.19192028838542174
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N[N-]C(=O)COc1ccccc1",
        "std_free_energy": 5.864257335662842,
        "relative_population": 0.8080797116145783
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.23,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]