[
  {
    "molid": "mol5239",
    "smiles": "C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H]([NH3+])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)[O-]",
        "std_free_energy": -9.013004302978516,
        "relative_population": 0.10269624013361381
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)[O-]",
        "std_free_energy": -11.18061637878418,
        "relative_population": 0.8972976020382526
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)[O-]",
        "std_free_energy": -12.78300666809082,
        "relative_population": 0.9996984597526622
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](C)C(=O)O",
        "std_free_energy": -5.075101375579834,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)[O-]",
        "std_free_energy": -4.160555362701416,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.49,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.81,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.15,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.29,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]