[
  {
    "molid": "mol10717",
    "smiles": "CCN(CC)CC(=NO)C(C)=NO",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCN(CC)CC(=NO)C(C)=NO",
        "std_free_energy": -4.3226399421691895,
        "relative_population": 0.16998209671432732
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC[NH+](CC)CC(=NO)C(C)=N[O-]",
        "std_free_energy": -5.265392780303955,
        "relative_population": 0.436350559656203
      },
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "CC[NH+](CC)CC(=N[O-])C(C)=NO",
        "std_free_energy": -5.159616947174072,
        "relative_population": 0.39255243594513833
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(CC)CC(=N[O-])C(C)=NO",
        "std_free_energy": 4.6246867179870605,
        "relative_population": 0.38606235070531425
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CCN(CC)CC(=NO)C(C)=N[O-]",
        "std_free_energy": 4.234543800354004,
        "relative_population": 0.5702881756452388
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCN(CC)CC(=N[O-])C(C)=N[O-]",
        "std_free_energy": 16.239715576171875,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.75,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 11.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.6999998092651,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.8999996185303,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]