[
  {
    "molid": "mol33240",
    "smiles": "C(CN1CCCC1)=C(c1ccccc1)c1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C(CN1CCCC1)=C(c1ccccc1)c1ccccn1",
        "std_free_energy": -3.3915412425994873,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C(C[NH+]1CCCC1)=C(c1ccccc1)c1ccccn1",
        "std_free_energy": -8.771615982055664,
        "relative_population": 0.9792221969748368
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C(C[NH+]1CCCC1)=C(c1ccccc1)c1cccc[nH+]1",
        "std_free_energy": -0.5693398118019104,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.42000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.36999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.47000002861023,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.21000003814697,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]