[
  {
    "molid": "mol9146",
    "smiles": "O=c1[nH]cc(O)c(=O)[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1[nH]cc(O)c(=O)[nH]1",
        "std_free_energy": -4.955514907836914,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1[nH]cc([O-])c(=O)[nH]1",
        "std_free_energy": -3.398042917251587,
        "relative_population": 0.33531122568010807
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=c1[n-]cc(O)c(=O)[nH]1",
        "std_free_energy": -3.7727813720703125,
        "relative_population": 0.48774736993152956
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=c1[n-]c(=O)c(O)c[nH]1",
        "std_free_energy": -2.7588024139404297,
        "relative_population": 0.1769414043883624
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=c1[n-]cc(O)c(=O)[n-]1",
        "std_free_energy": 3.7651398181915283,
        "relative_population": 0.6969449847717966
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=c1[n-]c(=O)c([O-])c[nH]1",
        "std_free_energy": 6.034653186798096,
        "relative_population": 0.07203795317601695
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=c1[n-]cc([O-])c(=O)[nH]1",
        "std_free_energy": 4.869354724884033,
        "relative_population": 0.2310170620521866
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.11,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.60000038146973,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.10999965667725,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.48,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.24,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]