[
  {
    "molid": "mol4593",
    "smiles": "Sc1nncc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Sc1nncc2ccccc12",
        "std_free_energy": -6.611645698547363,
        "relative_population": 0.9996458860287007
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Sc1[nH+]ncc2ccccc12",
        "std_free_energy": 12.37231731414795,
        "relative_population": 0.4469647220314822
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Sc1n[nH+]cc2ccccc12",
        "std_free_energy": 12.159375190734863,
        "relative_population": 0.5530352779685178
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Sc1[nH+][nH+]cc2ccccc12",
        "std_free_energy": 20.755826950073242,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[S-]c1nncc2ccccc12",
        "std_free_energy": -2.0764479637145996,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.99,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.98,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -3.43,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]