[
  {
    "molid": "mol14648",
    "smiles": "Cc1ccc([N+](=O)[O-])cc1C(=NCCCN(C)C)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc([N+](=O)[O-])cc1C(=NCCCN(C)C)c1ccccc1",
        "std_free_energy": -3.0396862030029297,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc([N+](=O)[O-])cc1C(=NCCC[NH+](C)C)c1ccccc1",
        "std_free_energy": -8.255514144897461,
        "relative_population": 0.8916993813562212
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc([N+](=O)[O-])cc1C(=[NH+]CCCN(C)C)c1ccccc1",
        "std_free_energy": -6.147295951843262,
        "relative_population": 0.1083006186437787
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1ccc([N+](=O)[O-])cc1C(=[NH+]CCC[NH+](C)C)c1ccccc1",
        "std_free_energy": -0.4611225426197052,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.8000002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.14,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.14000010490417,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]