[
  {
    "molid": "mol4632",
    "smiles": "Sc1ncnc2ccccc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Sc1ncnc2ccccc12",
        "std_free_energy": -6.50935173034668,
        "relative_population": 0.9937102729588342
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Sc1[nH+]cnc2ccccc12",
        "std_free_energy": 8.262038230895996,
        "relative_population": 0.15125342213406814
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Sc1nc[nH+]c2ccccc12",
        "std_free_energy": 6.537234306335449,
        "relative_population": 0.8487465778659319
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[S-]c1ncnc2ccccc12",
        "std_free_energy": -3.9542160034179688,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.47,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.47000026702881,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.50999999046326,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.51,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]