[
  {
    "molid": "mol5085",
    "smiles": "COc1c(OC)c2cccnc2c2ncccc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1c(OC)c2ccc[nH+]c2c2ncccc12",
        "std_free_energy": -1.8709969520568848,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1c(OC)c2ccc[nH+]c2c2[nH+]cccc12",
        "std_free_energy": 8.285089492797852,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.42000007629395,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.42,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]