[
  {
    "molid": "mol15607",
    "smiles": "Cc1nc2c(C)ccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2c(C)ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c1C",
        "std_free_energy": -8.046156883239746,
        "relative_population": 0.49364991867509805
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]c2c(C)ccc([N+](=O)[O-])c2c(NCCCN(C)C)c1C",
        "std_free_energy": -7.156227111816406,
        "relative_population": 0.20273441619920948
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2c(C)ccc([N+](=O)[O-])c2c([NH2+]CCCN(C)C)c1C",
        "std_free_energy": -7.560092926025391,
        "relative_population": 0.3036156651256926
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1[nH+]c2c(C)ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c1C",
        "std_free_energy": -8.584813117980957,
        "relative_population": 0.48461333144281693
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1nc2c(C)ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c1C",
        "std_free_energy": -8.646378517150879,
        "relative_population": 0.5153863004148039
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.67,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.6700001,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.67000007629395,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]