[
  {
    "molid": "mol7118",
    "smiles": "Nc1ccccc1Sc1cnc(O)nc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccccc1Sc1cnc(O)nc1O",
        "std_free_energy": -5.960512161254883,
        "relative_population": 0.999987196816418
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccccc1Sc1cnc(O)nc1O",
        "std_free_energy": 4.0670247077941895,
        "relative_population": 0.5994764851224883
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccccc1Sc1cnc(O)[nH+]c1O",
        "std_free_energy": 5.034797191619873,
        "relative_population": 0.22775813755795324
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccccc1Sc1c[nH+]c(O)nc1O",
        "std_free_energy": 5.311779022216797,
        "relative_population": 0.1726562174612298
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1ccccc1Sc1cnc(O)nc1[O-]",
        "std_free_energy": -3.8681252002716064,
        "relative_population": 0.8635724416577583
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Nc1ccccc1Sc1cnc([O-])nc1O",
        "std_free_energy": -2.022798538208008,
        "relative_population": 0.13642174111750546
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]