[
  {
    "molid": "mol15368",
    "smiles": "Cc1nc2ccccc2c(NCCCN(C)C)c1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2ccccc2c([NH2+]CCCN(C)C)c1[N+](=O)[O-]",
        "std_free_energy": -6.950112342834473,
        "relative_population": 0.16567102790234264
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2ccccc2c(NCCC[NH+](C)C)c1[N+](=O)[O-]",
        "std_free_energy": -8.469809532165527,
        "relative_population": 0.757255907990599
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1[nH+]c2ccccc2c(NCCCN(C)C)c1[N+](=O)[O-]",
        "std_free_energy": -6.18486213684082,
        "relative_population": 0.07707306410705828
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1nc2ccccc2c([NH2+]CCC[NH+](C)C)c1[N+](=O)[O-]",
        "std_free_energy": -5.385397434234619,
        "relative_population": 0.40862025187341716
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1[nH+]c2ccccc2c(NCCC[NH+](C)C)c1[N+](=O)[O-]",
        "std_free_energy": -5.754725933074951,
        "relative_population": 0.591176573820025
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.35,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.3499999,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.34999990463257,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]