[
  {
    "molid": "mol7203",
    "smiles": "CC(C)(C)c1ccnc(O)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)c1ccnc(O)n1",
        "std_free_energy": -7.717516899108887,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)c1cc[nH+]c(O)n1",
        "std_free_energy": 2.5081071853637695,
        "relative_population": 0.47629305423169394
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)(C)c1ccnc(O)[nH+]1",
        "std_free_energy": 2.413208246231079,
        "relative_population": 0.5237069457683061
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)(C)c1ccnc([O-])n1",
        "std_free_energy": 0.2671183943748474,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.29,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.77999997138977,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.28999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]