[
  {
    "molid": "mol7722",
    "smiles": "Sc1ccc(Br)c2cccnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Sc1ccc(Br)c2cccnc12",
        "std_free_energy": -5.846885681152344,
        "relative_population": 0.9563797218147252
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Sc1ccc(Br)c2ccc[nH+]c12",
        "std_free_energy": 4.449644088745117,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[S-]c1ccc(Br)c2cccnc12",
        "std_free_energy": -3.978867292404175,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.43,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]