[
  {
    "molid": "mol8591",
    "smiles": "N#CCCN[C@@H](Cc1ccc(O)cc1)C(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "N#CCC[NH2+][C@@H](Cc1ccc(O)cc1)C(=O)[O-]",
        "std_free_energy": -11.596701622009277,
        "relative_population": 0.9998063925011231
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "N#CCCN[C@@H](Cc1ccc(O)cc1)C(=O)[O-]",
        "std_free_energy": -8.969223976135254,
        "relative_population": 0.9894443525118212
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N#CCCN[C@@H](Cc1ccc([O-])cc1)C(=O)[O-]",
        "std_free_energy": -0.2931642234325409,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.95,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]