[
  {
    "molid": "mol32564",
    "smiles": "CN(C)CCCN(C)C(=O)C=NO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCCN(C)C(=O)C=NO",
        "std_free_energy": -3.397284507751465,
        "relative_population": 0.410262118940323
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN(CCC[NH+](C)C)C(=O)C=N[O-]",
        "std_free_energy": -3.7601664066314697,
        "relative_population": 0.5897378810596771
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(CCC[NH+](C)C)C(=O)C=NO",
        "std_free_energy": -9.219258308410645,
        "relative_population": 0.9666601642717824
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)CCCN(C)C(=O)C=N[O-]",
        "std_free_energy": 3.192228078842163,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.8299999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.6800003,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.68000030517578,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]