[
  {
    "molid": "mol16808",
    "smiles": "Cc1onc(O)c1CC(N)C(=O)O",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "Cc1onc(O)c1C[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -9.84528923034668,
        "relative_population": 0.9968908705277169
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1onc(O)c1C[C@H]([NH3+])C(=O)O",
        "std_free_energy": -0.5798252820968628,
        "relative_population": 0.9585305733603559
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1onc([O-])c1C[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -9.177186012268066,
        "relative_population": 0.8297810196785561
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1onc(O)c1C[C@H](N)C(=O)[O-]",
        "std_free_energy": -7.589039325714111,
        "relative_population": 0.16952749867188388
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1onc([O-])c1C[C@H](N)C(=O)[O-]",
        "std_free_energy": -0.2297346144914627,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 10.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.1,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.09,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
  }
]