[
  {
    "molid": "mol3452",
    "smiles": "CC(CO)NCCc1ccc(O)c(O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](CO)[NH2+]CCc1ccc([O-])c(O)c1",
        "std_free_energy": -3.4604499340057373,
        "relative_population": 0.31355291507539035
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@H](CO)[NH2+]CCc1ccc(O)c([O-])c1",
        "std_free_energy": -3.5902469158172607,
        "relative_population": 0.3570104723848201
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[C@H](CO)NCCc1ccc(O)c(O)c1",
        "std_free_energy": -3.5098657608032227,
        "relative_population": 0.32943661253978945
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H](CO)[NH2+]CCc1ccc(O)c(O)c1",
        "std_free_energy": -9.46950912475586,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@H](CO)NCCc1ccc([O-])c(O)c1",
        "std_free_energy": 4.280442237854004,
        "relative_population": 0.5387936498964663
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@H](CO)NCCc1ccc(O)c([O-])c1",
        "std_free_energy": 4.482373237609863,
        "relative_population": 0.44027593663694486
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.87,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.87,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.72,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]