[
  {
    "molid": "mol24631",
    "smiles": "CCCN1CCN(c2ncccn2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCN1CCN(c2ncccn2)CC1",
        "std_free_energy": -4.597631454467773,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCN1CC[NH+](c2ncccn2)CC1",
        "std_free_energy": -6.224647521972656,
        "relative_population": 0.07473263097963624
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCC[NH+]1CCN(c2ncccn2)CC1",
        "std_free_energy": -8.729988098144531,
        "relative_population": 0.9153050520812958
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.80999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]