[
  {
    "molid": "mol15280",
    "smiles": "Nc1cc(-c2ccccc2)nc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc(-c2ccccc2)nc2ccccc12",
        "std_free_energy": -4.4829912185668945,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cc(-c2ccccc2)[nH+]c2ccccc12",
        "std_free_energy": -7.976709842681885,
        "relative_population": 0.4587527654670475
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1cc(-c2ccccc2)nc2ccccc12",
        "std_free_energy": -8.142074584960938,
        "relative_population": 0.5412472345329524
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.1999998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.19999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]