[
  {
    "molid": "mol8208",
    "smiles": "Sc1cnc2ncncc2n1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Sc1cnc2ncncc2n1",
        "std_free_energy": -4.198361873626709,
        "relative_population": 0.9984474680939405
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Sc1cnc2[nH+]cncc2n1",
        "std_free_energy": 5.751248359680176,
        "relative_population": 0.4632924597783911
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Sc1cnc2nc[nH+]cc2n1",
        "std_free_energy": 5.978747367858887,
        "relative_population": 0.3690231979290958
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Sc1cnc2ncncc2[nH+]1",
        "std_free_energy": 7.83110237121582,
        "relative_population": 0.05788767562614804
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Sc1c[nH+]c2ncncc2n1",
        "std_free_energy": 7.224637508392334,
        "relative_population": 0.10616233326570611
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[S-]c1cnc2ncncc2n1",
        "std_free_energy": -5.837060928344727,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.83,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.06,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.78,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]