[
  {
    "molid": "mol11099",
    "smiles": "CC(=O)C(CN1CCCCC1)=NO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)C(C[NH+]1CCCCC1)=N[O-]",
        "std_free_energy": -5.446675777435303,
        "relative_population": 0.6183872324805662
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(=O)C(CN1CCCCC1)=NO",
        "std_free_energy": -4.963967323303223,
        "relative_population": 0.38161276751943385
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)C(C[NH+]1CCCCC1)=NO",
        "std_free_energy": -7.241802215576172,
        "relative_population": 0.9950775477652145
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)C(CN1CCCCC1)=N[O-]",
        "std_free_energy": 2.4568653106689453,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.65,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.0500002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]