[
  {
    "molid": "mol5870",
    "smiles": "CC(N)CC(N)=NO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H]([NH3+])CC(N)=N[O-]",
        "std_free_energy": -0.6337939500808716,
        "relative_population": 0.09556196375242214
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@H](N)CC(N)=NO",
        "std_free_energy": -2.8813328742980957,
        "relative_population": 0.9044380362475778
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H]([NH3+])CC(N)=NO",
        "std_free_energy": -8.77815055847168,
        "relative_population": 0.9911190846140557
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[C@H]([NH3+])CC(N)=[NH+]O",
        "std_free_energy": -2.4241201877593994,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.1499996,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.14999961853027,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.75,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]