[
  {
    "molid": "mol13581",
    "smiles": "O=C(O)Cn1cnnn1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(O)Cn1cnnn1",
        "std_free_energy": -1.9590120315551758,
        "relative_population": 0.9999697899559258
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)Cn1cn[nH+]n1",
        "std_free_energy": 13.086970329284668,
        "relative_population": 0.1301440746973708
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(O)Cn1cnn[nH+]1",
        "std_free_energy": 12.721915245056152,
        "relative_population": 0.1874846898442447
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "O=C(O)Cn1c[nH+]nn1",
        "std_free_energy": 11.431265830993652,
        "relative_population": 0.6815343149603017
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "O=C([O-])Cn1c[nH+][nH+][nH+]1",
        "std_free_energy": 15.780879974365234,
        "relative_population": 0.9581985864233489
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])Cn1cnnn1",
        "std_free_energy": -11.946065902709961,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.27,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.26999998092651,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -3.65,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]