[
  {
    "molid": "mol15079",
    "smiles": "Cc1nc2cccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2cccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c1C",
        "std_free_energy": -8.008727073669434,
        "relative_population": 0.4947908694338018
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2cccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c1C",
        "std_free_energy": -7.541509628295898,
        "relative_population": 0.3101071062784701
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1[nH+]c2cccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C",
        "std_free_energy": -7.0781145095825195,
        "relative_population": 0.195102024287728
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1nc2cccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c1C",
        "std_free_energy": -8.47111988067627,
        "relative_population": 0.4579658908200626
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1[nH+]c2cccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c1C",
        "std_free_energy": -8.6396484375,
        "relative_population": 0.5420310371814712
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.64,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.6399999,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.6399998664856,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]