[
  {
    "molid": "mol3193",
    "smiles": "CN(C)CCCN(C)CCCN(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCCN(C)CCCN(C)C",
        "std_free_energy": 0.37235212326049805,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCC[NH+](C)CCCN(C)C",
        "std_free_energy": -7.468231678009033,
        "relative_population": 0.5215930063904107
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCCN(C)CCC[NH+](C)C",
        "std_free_energy": -7.381805896759033,
        "relative_population": 0.4784069936095893
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CN(CCC[NH+](C)C)CCC[NH+](C)C",
        "std_free_energy": -13.614716529846191,
        "relative_population": 0.988885877237253
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "C[NH+](C)CCC[NH+](C)CCC[NH+](C)C",
        "std_free_energy": -13.215117454528809,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.4,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.4,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Datawarrior"
      }
    ]
  }
]