[
  {
    "molid": "mol12971",
    "smiles": "O=C1CS(=O)(=O)NC(=O)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1CS(=O)(=O)NC(=O)N1",
        "std_free_energy": -1.4099081754684448,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1CS(=O)(=O)[N-]C(=O)N1",
        "std_free_energy": -10.430658340454102,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C1CS(=O)(=O)[N-]C(=O)[N-]1",
        "std_free_energy": 0.2650007903575897,
        "relative_population": 0.09297907842641165
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C1[CH-]S(=O)(=O)NC(=O)[N-]1",
        "std_free_energy": -1.1359752416610718,
        "relative_population": 0.3774169470642688
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C1[CH-]S(=O)(=O)[N-]C(=O)N1",
        "std_free_energy": -1.4747542142868042,
        "relative_population": 0.5296039745093195
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.88,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 11.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]