[
  {
    "molid": "mol29434",
    "smiles": "CC(C)C(N)C(=O)NCC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)[C@H]([NH3+])C(=O)NCC(=O)[O-]",
        "std_free_energy": -11.297601699829102,
        "relative_population": 0.9999274210924268
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[C@H]([NH3+])C(=O)NCC(=O)O",
        "std_free_energy": -3.4306397438049316,
        "relative_population": 0.9976322723232055
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)[C@H](N)C(=O)NCC(=O)[O-]",
        "std_free_energy": -8.344441413879395,
        "relative_population": 0.9999789522095894
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.59999990463257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.94,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.21000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.20000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]