[
  {
    "molid": "mol16023",
    "smiles": "CC1NCCCN1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1NCCCN1",
        "std_free_energy": -1.899388313293457,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1NCCC[NH2+]1",
        "std_free_energy": -8.0183687210083,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC1[NH2+]CCC[NH2+]1",
        "std_free_energy": -8.918027877807617,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.09,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.0900002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.19,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]