[
  {
    "molid": "mol4674",
    "smiles": "Sc1cnc2ccccc2n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Sc1cnc2ccccc2n1",
        "std_free_energy": -6.788333892822266,
        "relative_population": 0.9999928829130288
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Sc1c[nH+]c2ccccc2n1",
        "std_free_energy": 11.179862976074219,
        "relative_population": 0.6179576276742235
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Sc1cnc2ccccc2[nH+]1",
        "std_free_energy": 11.660751342773438,
        "relative_population": 0.3820423723257764
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[S-]c1cnc2ccccc2n1",
        "std_free_energy": -5.850895404815674,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.16,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -1.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": -1.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]