[
  {
    "molid": "mol2154",
    "smiles": "Cc1cnc2c(O)cccc2c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cnc2c(O)cccc2c1",
        "std_free_energy": -5.9409589767456055,
        "relative_population": 0.9789517696715738
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c[nH+]c2c(O)cccc2c1",
        "std_free_energy": -2.812816619873047,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cnc2c([O-])cccc2c1",
        "std_free_energy": 1.5853674411773682,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.74,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.0600004196167,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.9299998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]