[
  {
    "molid": "mol5833",
    "smiles": "N=C(CCN)NO",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "N=C(CCN)NO",
        "std_free_energy": -2.045544385910034,
        "relative_population": 0.13988438224170224
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "NCCC(=[NH2+])N[O-]",
        "std_free_energy": -3.8054821491241455,
        "relative_population": 0.8130186129946222
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N=C(CC[NH3+])NO",
        "std_free_energy": -8.423089981079102,
        "relative_population": 0.6155656930767274
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCCC(=[NH2+])NO",
        "std_free_energy": -7.943890571594238,
        "relative_population": 0.3812068959329392
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH2+]=C(CC[NH3+])NO",
        "std_free_energy": -7.877444267272949,
        "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": 3.75,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]