[
  {
    "molid": "mol31395",
    "smiles": "O=C(NO)c1c[nH]cn1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(NO)c1c[nH]cn1",
        "std_free_energy": -6.662112712860107,
        "relative_population": 0.9998596136194803
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "ONC(=[OH+])c1c[nH]cn1",
        "std_free_energy": 3.119884967803955,
        "relative_population": 0.07254220166253446
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(NO)c1c[nH]c[nH+]1",
        "std_free_energy": 0.5716061592102051,
        "relative_population": 0.9274577983374657
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([N-]O)c1c[nH]cn1",
        "std_free_energy": -1.1455154418945312,
        "relative_population": 0.21112429851593678
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C(N[O-])c1c[nH]cn1",
        "std_free_energy": -2.4274861812591553,
        "relative_population": 0.7608359719728838
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.82,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]