[
  {
    "molid": "mol31514",
    "smiles": "C/C(=N\\O)c1ccccn1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C/C(=N\\O)c1ccccn1",
        "std_free_energy": -8.283540725708008,
        "relative_population": 0.9997755412598897
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C/C(=[NH+]\\O)c1ccccn1",
        "std_free_energy": 0.04178439825773239,
        "relative_population": 0.257865602903534
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C/C(=N\\O)c1cccc[nH+]1",
        "std_free_energy": -1.0153074264526367,
        "relative_population": 0.742134397096466
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C/C(=N\\[O-])c1ccccn1",
        "std_free_energy": 1.6190553903579712,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.15,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]