[
  {
    "molid": "mol8304",
    "smiles": "CSc1nc(C)c2nc(O)n(C)c2n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CSc1nc(C)c2nc(O)n(C)c2n1",
        "std_free_energy": -7.117237567901611,
        "relative_population": 0.9999997658231867
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1nc(C)c2[nH+]c(O)n(C)c2n1",
        "std_free_energy": 5.181390762329102,
        "relative_population": 0.16995181220146427
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1nc(C)c2nc(O)n(C)c2[nH+]1",
        "std_free_energy": 5.108432292938232,
        "relative_population": 0.18281476162303884
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1nc2c(nc(O)n2C)c(C)[nH+]1",
        "std_free_energy": 3.844216823577881,
        "relative_population": 0.6472216894832452
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CSc1nc(C)c2nc([O-])n(C)c2n1",
        "std_free_energy": -1.51662015914917,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.41,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]