[
  {
    "molid": "mol1412",
    "smiles": "Oc1cc2ccccc2nn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1cc2ccccc2nn1",
        "std_free_energy": -7.077190399169922,
        "relative_population": 0.999990315455012
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1cc2ccccc2n[nH+]1",
        "std_free_energy": 7.360732078552246,
        "relative_population": 0.940774872829043
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1cc2ccccc2[nH+]n1",
        "std_free_energy": 10.126090049743652,
        "relative_population": 0.05922512717095686
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1cc2ccccc2nn1",
        "std_free_energy": -2.322092056274414,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.63,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.62,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.61,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.6099997,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.60999965667725,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.64,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 0.20999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 0.209999993443489,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]