[
  {
    "molid": "mol7840",
    "smiles": "COc1cccc2cnc(N)nc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc2cnc(N)nc12",
        "std_free_energy": -7.122797012329102,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc2cnc(N)[nH+]c12",
        "std_free_energy": -1.2007631063461304,
        "relative_population": 0.34535288463031266
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc2cnc([NH3+])nc12",
        "std_free_energy": -0.8754084706306458,
        "relative_population": 0.2494384303410299
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cccc2c[nH+]c(N)nc12",
        "std_free_energy": -1.3605985641479492,
        "relative_population": 0.4052086850286574
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.57999992370606,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]