[
  {
    "molid": "mol15078",
    "smiles": "Cc1cnc2c(C)ccc([N+](=O)[O-])c2c1NCCCN(C)C",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c[nH+]c2c(C)ccc([N+](=O)[O-])c2c1NCCCN(C)C",
        "std_free_energy": -6.87117338180542,
        "relative_population": 0.1516283873155803
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cnc2c(C)ccc([N+](=O)[O-])c2c1NCCC[NH+](C)C",
        "std_free_energy": -8.232671737670898,
        "relative_population": 0.5916593594657584
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cnc2c(C)ccc([N+](=O)[O-])c2c1[NH2+]CCCN(C)C",
        "std_free_energy": -7.397696495056152,
        "relative_population": 0.25671225321866137
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1c[nH+]c2c(C)ccc([N+](=O)[O-])c2c1NCCC[NH+](C)C",
        "std_free_energy": -7.618045806884766,
        "relative_population": 0.5732804188625723
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1cnc2c(C)ccc([N+](=O)[O-])c2c1[NH2+]CCC[NH+](C)C",
        "std_free_energy": -7.32279634475708,
        "relative_population": 0.426718916831204
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.0999999,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.09999990463257,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]