[
  {
    "molid": "mol14521",
    "smiles": "Nc1c2ccccc2nc2c(N)cccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1c2ccccc2nc2c(N)cccc12",
        "std_free_energy": -4.283450603485107,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1c2ccccc2nc2c([NH3+])cccc12",
        "std_free_energy": -9.659398078918457,
        "relative_population": 0.1966448187316824
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1c2ccccc2[nH+]c2c(N)cccc12",
        "std_free_energy": -10.497316360473633,
        "relative_population": 0.45455432454247313
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cccc2c([NH3+])c3ccccc3nc12",
        "std_free_energy": -10.232500076293945,
        "relative_population": 0.3488008567258445
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.3000002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.30000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]