[
  {
    "molid": "mol10782",
    "smiles": "NNC(=O)COc1ccc(Cl)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNC(=O)COc1ccc(Cl)cc1",
        "std_free_energy": -6.741477012634277,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]NC(=O)COc1ccc(Cl)cc1",
        "std_free_energy": 1.5443739891052246,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NNC(=O)[CH-]Oc1ccc(Cl)cc1",
        "std_free_energy": 6.598295211791992,
        "relative_population": 0.1414646694144797
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N[N-]C(=O)COc1ccc(Cl)cc1",
        "std_free_energy": 4.795117378234863,
        "relative_population": 0.8585353305855203
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.19,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]