[
  {
    "molid": "mol6678",
    "smiles": "Sc1ncc[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Sc1ncc[nH]1",
        "std_free_energy": -5.944945335388184,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Sc1[nH]cc[nH+]1",
        "std_free_energy": 1.5165271759033203,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Sc1ncc[n-]1",
        "std_free_energy": 3.9834506511688232,
        "relative_population": 0.08766662413746162
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[S-]c1ncc[nH]1",
        "std_free_energy": 1.640986442565918,
        "relative_population": 0.9123333758625384
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -1.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]