[
  {
    "molid": "mol5346",
    "smiles": "NC(CCCCC(N)C(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "[NH3+][C@H](CCCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "std_free_energy": -15.335890769958496,
        "relative_population": 0.9990396032430583
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@H](CCCC[C@@H]([NH3+])C(=O)O)C(=O)[O-]",
        "std_free_energy": -7.566957950592041,
        "relative_population": 0.9995922534869986
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+][C@H](CCCC[C@@H]([NH3+])C(=O)O)C(=O)O",
        "std_free_energy": 2.095040798187256,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@H](CCCC[C@@H](N)C(=O)[O-])C(=O)[O-]",
        "std_free_energy": -4.667751312255859,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@H](CCCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]",
        "std_free_energy": -12.448234558105469,
        "relative_population": 0.9996483286392561
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.89,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.64,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.62,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.23,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]