[
  {
    "molid": "mol11101",
    "smiles": "CC(=NO)C(CN1CCCCC1)=NO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=N[O-])C(C[NH+]1CCCCC1)=NO",
        "std_free_energy": -4.656310081481934,
        "relative_population": 0.23605933136925691
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CC(=NO)C(C[NH+]1CCCCC1)=N[O-]",
        "std_free_energy": -4.993348121643066,
        "relative_population": 0.3306701053137598
      },
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "CC(=NO)C(CN1CCCCC1)=NO",
        "std_free_energy": -5.263574123382568,
        "relative_population": 0.43326399023266793
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=N[O-])C(CN1CCCCC1)=NO",
        "std_free_energy": 4.011805534362793,
        "relative_population": 0.39070848978441247
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=N[O-])C(C[NH+]1CCCCC1)=N[O-]",
        "std_free_energy": 5.417904853820801,
        "relative_population": 0.09576166152637229
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC(=NO)C(CN1CCCCC1)=N[O-]",
        "std_free_energy": 3.7384591102600098,
        "relative_population": 0.5135298486892153
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(=N[O-])C(CN1CCCCC1)=N[O-]",
        "std_free_energy": 16.18779945373535,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.47,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]