[
  {
    "molid": "mol4043",
    "smiles": "CCCc1ccc(C)nn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCc1ccc(C)nn1",
        "std_free_energy": -6.325066089630127,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCc1ccc(C)n[nH+]1",
        "std_free_energy": -0.2672687768936157,
        "relative_population": 0.5133249791118709
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCc1ccc(C)[nH+]n1",
        "std_free_energy": -0.21395623683929443,
        "relative_population": 0.48667502088812903
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]