[
  {
    "molid": "mol15517",
    "smiles": "CN1CCCC1c1cncc2[nH]c3ccccc3c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCC[C@@H]1c1cncc2[nH]c3ccccc3c12",
        "std_free_energy": -4.897277355194092,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1CCC[C@@H]1c1c[nH+]cc2[nH]c3ccccc3c12",
        "std_free_energy": -6.192586898803711,
        "relative_population": 0.09739048208520577
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+]1CCC[C@@H]1c1cncc2[nH]c3ccccc3c12",
        "std_free_energy": -8.419148445129395,
        "relative_population": 0.9026095179147942
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+]1CCC[C@@H]1c1c[nH+]cc2[nH]c3ccccc3c12",
        "std_free_energy": -5.860359191894531,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.0200005,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.17,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.17000007629395,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]