[
  {
    "molid": "mol6271",
    "smiles": "N=C(NO)C(N)c1ccccc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "N[C@@H](C(=[NH2+])N[O-])c1ccccc1",
        "std_free_energy": -2.7888729572296143,
        "relative_population": 0.08042944388101826
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "N=C(NO)[C@H](N)c1ccccc1",
        "std_free_energy": -5.221940994262695,
        "relative_population": 0.9163957965039431
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N[C@@H](C(=[NH2+])NO)c1ccccc1",
        "std_free_energy": -7.39323616027832,
        "relative_population": 0.46782464330060886
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N=C(NO)[C@H]([NH3+])c1ccccc1",
        "std_free_energy": -7.522105693817139,
        "relative_population": 0.532170041653015
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH2+]=C(NO)[C@H]([NH3+])c1ccccc1",
        "std_free_energy": -0.10373228788375854,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.1500001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.29999995231628,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]