[
  {
    "molid": "mol5100",
    "smiles": "Cc1cnc2c(ccc3cccnc32)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc2c(ccc3cccnc32)c1",
        "std_free_energy": -6.205788612365723,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c[nH+]c2c(ccc3cccnc32)c1",
        "std_free_energy": -2.248417615890503,
        "relative_population": 0.4834981314554673
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cnc2c(ccc3ccc[nH+]c32)c1",
        "std_free_energy": -2.3144490718841553,
        "relative_population": 0.5165018685445326
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]