[
  {
    "molid": "mol15077",
    "smiles": "Cc1cnc2ccc(C)c([N+](=O)[O-])c2c1NCCCN(C)C",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cnc2ccc(C)c([N+](=O)[O-])c2c1[NH2+]CCCN(C)C",
        "std_free_energy": -7.406282901763916,
        "relative_population": 0.2868358596557656
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c[nH+]c2ccc(C)c([N+](=O)[O-])c2c1NCCCN(C)C",
        "std_free_energy": -6.734539985656738,
        "relative_population": 0.14652077370952704
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cnc2ccc(C)c([N+](=O)[O-])c2c1NCCC[NH+](C)C",
        "std_free_energy": -8.087102890014648,
        "relative_population": 0.5666433666347074
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1c[nH+]c2ccc(C)c([N+](=O)[O-])c2c1NCCC[NH+](C)C",
        "std_free_energy": -6.981888294219971,
        "relative_population": 0.47606389324624554
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1cnc2ccc(C)c([N+](=O)[O-])c2c1[NH2+]CCC[NH+](C)C",
        "std_free_energy": -7.077705383300781,
        "relative_population": 0.5239358031866711
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.07,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.0700002,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.07000017166138,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]