[
  {
    "molid": "mol4679",
    "smiles": "CSc1cnc2ccccc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1cnc2ccccc2n1",
        "std_free_energy": -8.549972534179688,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1cnc2ccccc2[nH+]1",
        "std_free_energy": 5.895706653594971,
        "relative_population": 0.6284148685309735
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1c[nH+]c2ccccc2n1",
        "std_free_energy": 6.42112922668457,
        "relative_population": 0.37158513146902655
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 0.25999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 0.275,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 0.28999999165535,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.259999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]