[
  {
    "molid": "mol37067",
    "smiles": "COc1cc(OC)c2nccc(NCCCN(C)C)c2c1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(OC)c2nccc([NH2+]CCCN(C)C)c2c1[N+](=O)[O-]",
        "std_free_energy": -7.0528764724731445,
        "relative_population": 0.2282951050473443
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(OC)c2[nH+]ccc(NCCCN(C)C)c2c1[N+](=O)[O-]",
        "std_free_energy": -6.6693949699401855,
        "relative_population": 0.15557961744720294
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(OC)c2nccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-]",
        "std_free_energy": -8.045687675476074,
        "relative_population": 0.6161252775054528
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "COc1cc(OC)c2[nH+]ccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-]",
        "std_free_energy": -7.4075927734375,
        "relative_population": 0.6489759584799808
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "COc1cc(OC)c2nccc([NH2+]CCC[NH+](C)C)c2c1[N+](=O)[O-]",
        "std_free_energy": -6.7930474281311035,
        "relative_population": 0.3510225009798804
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.25,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]