[
  {
    "molid": "mol4568",
    "smiles": "Cc1nnc2c(c1C)CCCC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nnc2c(c1C)CCCC2",
        "std_free_energy": -4.95655632019043,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]nc2c(c1C)CCCC2",
        "std_free_energy": -1.6727583408355713,
        "relative_population": 0.48873823644177244
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1n[nH+]c2c(c1C)CCCC2",
        "std_free_energy": -1.7178130149841309,
        "relative_population": 0.5112617635582275
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.41,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.4099998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.40999984741211,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]