[
  {
    "molid": "mol3204",
    "smiles": "C#CCNCC#C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C#CCNCC#C",
        "std_free_energy": -5.21178674697876,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C#CC[NH2+]CC#C",
        "std_free_energy": -5.169297695159912,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.0799999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]