[
  {
    "molid": "mol14730",
    "smiles": "CN(C)CCCNc1c([N+](=O)[O-])cnc2ccccc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCCNc1c([N+](=O)[O-])cnc2ccccc12",
        "std_free_energy": -8.714068412780762,
        "relative_population": 0.8284060700328034
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCC[NH2+]c1c([N+](=O)[O-])cnc2ccccc12",
        "std_free_energy": -6.780500411987305,
        "relative_population": 0.1198133908467435
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)CCCNc1c([N+](=O)[O-])c[nH+]c2ccccc12",
        "std_free_energy": -5.941579341888428,
        "relative_population": 0.051780539120453155
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](C)CCC[NH2+]c1c([N+](=O)[O-])cnc2ccccc12",
        "std_free_energy": -3.269031047821045,
        "relative_population": 0.2930504367858494
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)CCCNc1c([N+](=O)[O-])c[nH+]c2ccccc12",
        "std_free_energy": -4.149514198303223,
        "relative_population": 0.7068566476535446
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.43,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.4299998,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.42999982833862,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]