[
  {
    "molid": "mol7979",
    "smiles": "Sc1nc2cnccc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[S-]c1nc2c[nH+]ccc2[nH]1",
        "std_free_energy": -3.5369791984558105,
        "relative_population": 0.11457124450223916
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Sc1nc2cnccc2[nH]1",
        "std_free_energy": -5.581854343414307,
        "relative_population": 0.8854287554977609
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Sc1[nH]c2ccncc2[nH+]1",
        "std_free_energy": 1.8457685708999634,
        "relative_population": 0.21275725504515736
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Sc1nc2c[nH+]ccc2[nH]1",
        "std_free_energy": 0.5373837947845459,
        "relative_population": 0.7872427449548426
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Sc1nc2cnccc2[n-]1",
        "std_free_energy": -2.2495787143707275,
        "relative_population": 0.829926994444497
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[S-]c1nc2cnccc2[nH]1",
        "std_free_energy": -0.6644687652587891,
        "relative_population": 0.17007300555550303
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.63,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]