[
  {
    "molid": "mol15598",
    "smiles": "Cc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)cc(-c3ccccc3)nc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)cc(-c3ccccc3)nc12",
        "std_free_energy": -7.086024284362793,
        "relative_population": 0.1838793691766277
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc([N+](=O)[O-])c2c(NCCCN(C)C)cc(-c3ccccc3)[nH+]c12",
        "std_free_energy": -6.475808143615723,
        "relative_population": 0.0998894225391531
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)cc(-c3ccccc3)nc12",
        "std_free_energy": -8.445747375488281,
        "relative_population": 0.7162312082842192
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)cc(-c3ccccc3)nc12",
        "std_free_energy": -4.746605396270752,
        "relative_population": 0.26419796834286896
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)cc(-c3ccccc3)[nH+]c12",
        "std_free_energy": -5.770349025726318,
        "relative_population": 0.735420417047817
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.43,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.4299998,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.42999982833862,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]