[
  {
    "molid": "mol4216",
    "smiles": "CSc1nccc(C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1nccc(C)n1",
        "std_free_energy": -8.075347900390625,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1nc(C)cc[nH+]1",
        "std_free_energy": 3.1323740482330322,
        "relative_population": 0.515828147022173
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1nccc(C)[nH+]1",
        "std_free_energy": 3.1957077980041504,
        "relative_population": 0.48417185297782717
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]