[
  {
    "molid": "mol29774",
    "smiles": "CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@@H]1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1",
        "std_free_energy": -7.490617752075195,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC[C@@H]1NC(=O)c2cc(S([NH-])(=O)=O)c(Cl)cc2N1",
        "std_free_energy": 0.9542308449745178,
        "relative_population": 0.8079678284016402
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC[C@@H]1[N-]C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1",
        "std_free_energy": 3.703918933868408,
        "relative_population": 0.051667768431267046
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC[C@H]1[N-]c2cc(Cl)c(S(N)(=O)=O)cc2C(=O)N1",
        "std_free_energy": 2.7045111656188965,
        "relative_population": 0.14036440316709278
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]