[
  {
    "molid": "mol15372",
    "smiles": "Cc1cnc2cccc([N+](=O)[O-])c2c1NCCCN(C)C",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cnc2cccc([N+](=O)[O-])c2c1[NH2+]CCCN(C)C",
        "std_free_energy": -7.453431129455566,
        "relative_population": 0.2909948825697602
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cnc2cccc([N+](=O)[O-])c2c1NCCC[NH+](C)C",
        "std_free_energy": -8.10058879852295,
        "relative_population": 0.5558304770752804
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1c[nH+]c2cccc([N+](=O)[O-])c2c1NCCCN(C)C",
        "std_free_energy": -6.811704158782959,
        "relative_population": 0.1531746403549593
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cnc2cccc([N+](=O)[O-])c2c1[NH2+]CCC[NH+](C)C",
        "std_free_energy": -7.205785751342773,
        "relative_population": 0.49175371247225225
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1c[nH+]c2cccc([N+](=O)[O-])c2c1NCCC[NH+](C)C",
        "std_free_energy": -7.238773345947266,
        "relative_population": 0.5082460096677369
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.01,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.0100002,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.01000022888184,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]