[
  {
    "molid": "mol4564",
    "smiles": "Sc1cnnc2ccccc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Sc1cnnc2ccccc12",
        "std_free_energy": -5.800951957702637,
        "relative_population": 0.9990413231139113
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Sc1c[nH+]nc2ccccc12",
        "std_free_energy": 9.520527839660645,
        "relative_population": 0.19860517785598505
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Sc1cn[nH+]c2ccccc12",
        "std_free_energy": 9.203457832336426,
        "relative_population": 0.2727045106388226
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[S-]c1c[nH+][nH+]c2ccccc12",
        "std_free_energy": 8.541443824768066,
        "relative_population": 0.5286903115051923
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[S-]c1cnnc2ccccc12",
        "std_free_energy": -5.898371696472168,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.13,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.09,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -1.83,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]