[
  {
    "molid": "mol5243",
    "smiles": "C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-]",
        "std_free_energy": -12.057133674621582,
        "relative_population": 0.958137618171005
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-]",
        "std_free_energy": -12.700308799743652,
        "relative_population": 0.9996089524376078
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)O",
        "std_free_energy": -4.935779571533203,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)[O-]",
        "std_free_energy": -3.7228405475616455,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.71,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.22,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.22000002861023,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]