[
  {
    "molid": "mol17940",
    "smiles": "CSc1nc2c(O)c3cc(C)ccc3nc2s1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CSc1nc2c(O)c3cc(C)ccc3nc2s1",
        "std_free_energy": -6.951557159423828,
        "relative_population": 0.999999875271909
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1nc2c(O)c3cc(C)ccc3[nH+]c2s1",
        "std_free_energy": 10.63815975189209,
        "relative_population": 0.20016497083588455
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1[nH+]c2c(O)c3cc(C)ccc3nc2s1",
        "std_free_energy": 9.253576278686523,
        "relative_population": 0.7992912151784094
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CSc1nc2c([O-])c3cc(C)ccc3nc2s1",
        "std_free_energy": -2.4093942642211914,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]