[
  {
    "molid": "mol2958",
    "smiles": "N#Cc1cnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1cnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1",
        "std_free_energy": -5.91671895980835,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#Cc1cnc([N-]C(=O)Nc2ccc(Cl)c(Cl)c2)s1",
        "std_free_energy": -3.9184563159942627,
        "relative_population": 0.8715235887410003
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N#Cc1cnc(NC(=O)[N-]c2ccc(Cl)c(Cl)c2)s1",
        "std_free_energy": -2.0039587020874023,
        "relative_population": 0.12847641125899978
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Novartis"
      }
    ]
  }
]