[
  {
    "molid": "mol6090",
    "smiles": "NCCc1ccc(O)cc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCc1ccc(O)cc1O",
        "std_free_energy": -2.8656163215637207,
        "relative_population": 0.13035866218360267
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]CCc1ccc(O)cc1[O-]",
        "std_free_energy": -4.139742374420166,
        "relative_population": 0.4661071970675619
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+]CCc1ccc([O-])cc1O",
        "std_free_energy": -3.9955878257751465,
        "relative_population": 0.4035341407488354
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCc1ccc(O)cc1O",
        "std_free_energy": -10.041486740112305,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NCCc1ccc([O-])cc1O",
        "std_free_energy": 4.551283836364746,
        "relative_population": 0.5596389568615667
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "NCCc1ccc(O)cc1[O-]",
        "std_free_energy": 5.236029148101807,
        "relative_population": 0.2821803891253097
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[NH3+]CCc1ccc([O-])cc1[O-]",
        "std_free_energy": 5.81483793258667,
        "relative_population": 0.1581806540131235
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "NCCc1ccc([O-])cc1[O-]",
        "std_free_energy": 14.854570388793945,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.8,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]