[
  {
    "molid": "mol7300",
    "smiles": "COc1cnc(N)nc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cnc(N)nc1N",
        "std_free_energy": -5.156229496002197,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1c[nH+]c(N)nc1N",
        "std_free_energy": -4.610622406005859,
        "relative_population": 0.19917102429040204
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cnc([NH3+])nc1N",
        "std_free_energy": -5.140639781951904,
        "relative_population": 0.33838396779809843
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cnc(N)nc1[NH3+]",
        "std_free_energy": -4.954184532165527,
        "relative_population": 0.2808233995302581
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cnc(N)[nH+]c1N",
        "std_free_energy": -4.518383979797363,
        "relative_population": 0.18162160838124145
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.23000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]