[
  {
    "molid": "mol2381",
    "smiles": "CCC(N)(CC)CC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC(N)(CC)CC",
        "std_free_energy": 0.004677720367908478,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC([NH3+])(CC)CC",
        "std_free_energy": -9.700602531433105,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.74,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.87,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]