[
  {
    "molid": "mol16810",
    "smiles": "Cc1ncn(O)c1CC(N)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1[nH+]cn(O)c1C[C@@H](N)C(=O)[O-]",
        "std_free_energy": -9.948604583740234,
        "relative_population": 0.13869093796461007
      },
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "Cc1ncn(O)c1C[C@@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -11.77462387084961,
        "relative_population": 0.8611487698505539
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1[nH+]cn(O)c1C[C@@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -10.844213485717773,
        "relative_population": 0.999645321092756
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1ncn(O)c1C[C@@H](N)C(=O)[O-]",
        "std_free_energy": -6.7372517585754395,
        "relative_population": 0.9830396501510619
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1ncn([O-])c1C[C@@H](N)C(=O)[O-]",
        "std_free_energy": 3.7540292739868164,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.80999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.2,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.82,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
  }
]