[
  {
    "molid": "mol8370",
    "smiles": "COc1ccc2nc3ccccc3c(N)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2nc3ccccc3c(N)c2c1",
        "std_free_energy": -3.403548002243042,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2nc3ccccc3c([NH3+])c2c1",
        "std_free_energy": -9.908821105957031,
        "relative_population": 0.29793172862506734
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2[nH+]c3ccccc3c(N)c2c1",
        "std_free_energy": -10.765987396240234,
        "relative_population": 0.7020682713749328
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.60999965667725,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]