[
  {
    "molid": "mol37417",
    "smiles": "CSCC[C@H](NCc1ccccn1)C(=O)O",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSCC[C@H]([NH2+]Cc1cccc[nH+]1)C(=O)[O-]",
        "std_free_energy": -3.9222044944763184,
        "relative_population": 0.845794931561918
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSCC[C@H]([NH2+]Cc1ccccn1)C(=O)O",
        "std_free_energy": -2.1147141456604004,
        "relative_population": 0.13876565619832634
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CSCC[C@H]([NH2+]Cc1cccc[nH+]1)C(=O)O",
        "std_free_energy": 6.491302013397217,
        "relative_population": 0.9999938488195181
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.09999990463257,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]