[
  {
    "molid": "mol5096",
    "smiles": "CCc1cnc2c(ccc3cccnc32)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1cnc2c(ccc3cccnc32)c1",
        "std_free_energy": -6.2124433517456055,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1c[nH+]c2c(ccc3cccnc32)c1",
        "std_free_energy": -2.158851146697998,
        "relative_population": 0.4867231473598961
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1cnc2c(ccc3ccc[nH+]c32)c1",
        "std_free_energy": -2.2119710445404053,
        "relative_population": 0.5132768526401039
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.98000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]