[
  {
    "molid": "mol12513",
    "smiles": "CC(CN)C(N)=NO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](C[NH3+])C(N)=N[O-]",
        "std_free_energy": -1.3223782777786255,
        "relative_population": 0.2336676535552298
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@@H](CN)C(N)=NO",
        "std_free_energy": -2.510094404220581,
        "relative_population": 0.7663323464447702
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H](C[NH3+])C(N)=NO",
        "std_free_energy": -8.915801048278809,
        "relative_population": 0.9678149456794274
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[C@@H](C[NH3+])C(N)=[NH+]O",
        "std_free_energy": -2.4419825077056885,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.1499996,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.65,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.65000009536743,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]