[
  {
    "molid": "mol28819",
    "smiles": "NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1cc2c(cc1Cl)N[C@H](C(Cl)Cl)NS2(=O)=O",
        "std_free_energy": -7.048070430755615,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NS(=O)(=O)c1cc2c(cc1Cl)N[C@H](C(Cl)Cl)[N-]S2(=O)=O",
        "std_free_energy": -0.07704653590917587,
        "relative_population": 0.7293634001769895
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1cc2c(cc1Cl)N[C@H](C(Cl)Cl)NS2(=O)=O",
        "std_free_energy": 0.9143486022949219,
        "relative_population": 0.27063659982301036
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[NH-]S(=O)(=O)c1cc2c(cc1Cl)N[C@H](C(Cl)Cl)[N-]S2(=O)=O",
        "std_free_energy": 4.877892017364502,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.693,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.707,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]