[
  {
    "molid": "mol4050",
    "smiles": "Cc1cc(C)c(C)nn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C)c(C)nn1",
        "std_free_energy": -5.552164554595947,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C)c(C)[nH+]n1",
        "std_free_energy": -0.784542441368103,
        "relative_population": 0.4622940154477908
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C)c(C)n[nH+]1",
        "std_free_energy": -0.9356532692909241,
        "relative_population": 0.5377059845522093
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.8099999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.80999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]