[
  {
    "molid": "mol17951",
    "smiles": "CSc1nc2c(O)c3ccccc3nc2s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1nc2c(O)c3ccccc3nc2s1",
        "std_free_energy": -7.070819854736328,
        "relative_population": 0.9999999126748682
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1[nH+]c2c(O)c3ccccc3nc2s1",
        "std_free_energy": 9.787006378173828,
        "relative_population": 0.6299865309076009
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1nc2c(O)c3ccccc3[nH+]c2s1",
        "std_free_energy": 10.321542739868164,
        "relative_population": 0.369134869754437
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CSc1nc2c([O-])c3ccccc3nc2s1",
        "std_free_energy": -2.9263720512390137,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]