[
  {
    "molid": "mol13274",
    "smiles": "CC(C)C(Nc1ccccc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)[C@@H]([NH2+]c1ccccc1)C(=O)[O-]",
        "std_free_energy": -3.3932788372039795,
        "relative_population": 0.4825463904931553
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)[C@@H](Nc1ccccc1)C(=O)O",
        "std_free_energy": -3.4631216526031494,
        "relative_population": 0.5174536095068447
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)[C@@H](Nc1ccccc1)C(=O)[O-]",
        "std_free_energy": -8.178757667541504,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.4000001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.40000009536743,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]