[
  {
    "molid": "mol5311",
    "smiles": "NC(C(=O)O)C(CC(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)[O-]",
        "std_free_energy": -3.0470223426818848,
        "relative_population": 0.2693407017215996
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@H](C(=O)[O-])[C@@H](CC(=O)O)C(=O)O",
        "std_free_energy": -3.9923129081726074,
        "relative_population": 0.6931647412823736
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O",
        "std_free_energy": 4.565389633178711,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[NH3+][C@H](C(=O)[O-])[C@@H](CC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -14.857112884521484,
        "relative_population": 0.9908510942834374
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "N[C@H](C(=O)[O-])[C@@H](CC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -9.274595260620117,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH3+][C@H](C(=O)[O-])[C@@H](CC(=O)[O-])C(=O)O",
        "std_free_energy": -10.432470321655273,
        "relative_population": 0.3580715456661047
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[NH3+][C@H](C(=O)[O-])[C@@H](CC(=O)O)C(=O)[O-]",
        "std_free_energy": -10.971359252929688,
        "relative_population": 0.6137709088722803
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.09999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.82,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]