[
  {
    "molid": "mol13513",
    "smiles": "CNC(C(=O)O)C(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH2+][C@@H](C(=O)[O-])C(C)C",
        "std_free_energy": -12.594314575195312,
        "relative_population": 0.9999932015886347
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN[C@@H](C(=O)[O-])C(C)C",
        "std_free_energy": -4.46287727355957,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.8999996,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.89999961853027,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]