[
  {
    "molid": "mol9922",
    "smiles": "C[S+](C)CCC(N)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[S+](C)CC[C@H](N)C(=O)[O-]",
        "std_free_energy": -7.687598705291748,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[S+](C)CC[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -11.336088180541992,
        "relative_population": 0.9999708408159231
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[S+](C)CC[C@H]([NH3+])C(=O)O",
        "std_free_energy": -0.13616053760051727,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]