[
  {
    "molid": "mol9721",
    "smiles": "Nc1cc(O)ccc1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1cc(O)ccc1O",
        "std_free_energy": -6.7397541999816895,
        "relative_population": 0.9999572363293291
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cc(O)ccc1O",
        "std_free_energy": -1.5148769617080688,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cc([O-])ccc1O",
        "std_free_energy": 1.972488522529602,
        "relative_population": 0.5140304090557606
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1cc(O)ccc1[O-]",
        "std_free_energy": 2.029022693634033,
        "relative_population": 0.4857763118132337
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1cc([O-])ccc1[O-]",
        "std_free_energy": 12.163915634155273,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.18,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.05,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.3,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.25,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.65,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
  }
]