[
  {
    "molid": "mol15867",
    "smiles": "CNCCCN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNCCCN",
        "std_free_energy": 1.388426661491394,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNCCC[NH3+]",
        "std_free_energy": -7.894102573394775,
        "relative_population": 0.4849976047558905
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]CCCN",
        "std_free_energy": -7.954130172729492,
        "relative_population": 0.5150023952441095
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH2+]CCC[NH3+]",
        "std_free_energy": -13.268453598022461,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.67,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.6700000762939,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.66,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.65999984741211,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]