[
  {
    "molid": "mol33284",
    "smiles": "Cc1ccnc2c(O)c(S(=O)(=O)O)ccc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1ccnc2c(O)c(S(=O)(=O)O)ccc12",
        "std_free_energy": -3.437922239303589,
        "relative_population": 0.3192986500576056
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1cc[nH+]c2c(O)c(S(=O)(=O)[O-])ccc12",
        "std_free_energy": -4.1937103271484375,
        "relative_population": 0.6798790806187242
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Cc1ccnc2c(O)c(S(=O)(=O)[O-])ccc12",
        "std_free_energy": -9.281515121459961,
        "relative_population": 0.9927060642802032
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1ccnc2c([O-])c(S(=O)(=O)[O-])ccc12",
        "std_free_energy": -1.3930060863494873,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
  }
]