[
  {
    "molid": "mol5867",
    "smiles": "CN(C)CCCN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCCN",
        "std_free_energy": -0.013643786311149597,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCCN",
        "std_free_energy": -7.2609477043151855,
        "relative_population": 0.27005918832661163
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCC[NH3+]",
        "std_free_energy": -8.255270004272461,
        "relative_population": 0.7299408116733883
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCC[NH3+]",
        "std_free_energy": -9.323139190673828,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.74,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.32999992370606,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.65999984741211,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.73999977111816,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]