[
  {
    "molid": "mol18079",
    "smiles": "Cc1ccc2c(NCCCN(C)C)ccnc2c1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc2c(NCCC[NH+](C)C)ccnc2c1[N+](=O)[O-]",
        "std_free_energy": -8.058954238891602,
        "relative_population": 0.5711776003266025
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc2c([NH2+]CCCN(C)C)ccnc2c1[N+](=O)[O-]",
        "std_free_energy": -7.231508731842041,
        "relative_population": 0.24969862435821294
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ccc2c(NCCCN(C)C)cc[nH+]c2c1[N+](=O)[O-]",
        "std_free_energy": -6.899331092834473,
        "relative_population": 0.1791237753151846
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1ccc2c(NCCC[NH+](C)C)cc[nH+]c2c1[N+](=O)[O-]",
        "std_free_energy": -9.94583797454834,
        "relative_population": 0.899421093939056
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1ccc2c([NH2+]CCC[NH+](C)C)ccnc2c1[N+](=O)[O-]",
        "std_free_energy": -7.755029201507568,
        "relative_population": 0.10057890605991193
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.51,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.51000022888184,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]