[
  {
    "molid": "mol4035",
    "smiles": "CCc1cnnc(C)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1cnnc(C)c1",
        "std_free_energy": -6.3554277420043945,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1c[nH+]nc(C)c1",
        "std_free_energy": -0.17440901696681976,
        "relative_population": 0.5240255091952656
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1cn[nH+]c(C)c1",
        "std_free_energy": -0.07823291420936584,
        "relative_population": 0.47597449080473436
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.1700001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.17000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]