[
  {
    "molid": "mol36548",
    "smiles": "CNCc1ccc2ccc3ccc(CNC)nc3c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNCc1ccc2ccc3ccc(CNC)nc3c2n1",
        "std_free_energy": -1.0555651187896729,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNCc1ccc2ccc3ccc(CNC)[nH+]c3c2n1",
        "std_free_energy": -5.908457279205322,
        "relative_population": 0.1419190841154655
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNCc1ccc2ccc3ccc(C[NH2+]C)nc3c2n1",
        "std_free_energy": -7.7078986167907715,
        "relative_population": 0.8580809158845345
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.71000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]