[
  {
    "molid": "mol15370",
    "smiles": "Cc1cc(NCCCN(C)C)c2c([N+](=O)[O-])cccc2n1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc([NH2+]CCCN(C)C)c2c([N+](=O)[O-])cccc2n1",
        "std_free_energy": -7.513274669647217,
        "relative_population": 0.31476166207000494
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(NCCC[NH+](C)C)c2c([N+](=O)[O-])cccc2n1",
        "std_free_energy": -7.969428062438965,
        "relative_population": 0.4966915039035262
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(NCCCN(C)C)c2c([N+](=O)[O-])cccc2[nH+]1",
        "std_free_energy": -7.000805377960205,
        "relative_population": 0.18854683402646893
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1cc([NH2+]CCC[NH+](C)C)c2c([N+](=O)[O-])cccc2n1",
        "std_free_energy": -8.14126968383789,
        "relative_population": 0.4288068606706115
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1cc(NCCC[NH+](C)C)c2c([N+](=O)[O-])cccc2[nH+]1",
        "std_free_energy": -8.427968978881836,
        "relative_population": 0.5711808613195444
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.41,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.4099998,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.40999984741211,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]