[
  {
    "molid": "mol8270",
    "smiles": "CSc1nc2cncnc2n1Cc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1nc2cncnc2n1Cc1ccccc1",
        "std_free_energy": -7.400652885437012,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1nc2cnc[nH+]c2n1Cc1ccccc1",
        "std_free_energy": 2.2014524936676025,
        "relative_population": 0.3581567889936767
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1[nH+]c2cncnc2n1Cc1ccccc1",
        "std_free_energy": 2.9511585235595703,
        "relative_population": 0.16923102931007977
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1nc2c[nH+]cnc2n1Cc1ccccc1",
        "std_free_energy": 1.9241482019424438,
        "relative_population": 0.4726121816962434
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]