[
  {
    "molid": "mol10337",
    "smiles": "O=C(NP(=O)(O)O)c1ccc([N+](=O)[O-])cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(NP(=O)(O)O)c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -0.4680911898612976,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(NP(=O)([O-])O)c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -11.970308303833008,
        "relative_population": 0.8946904845465518
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([N-]P(=O)(O)O)c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -9.830734252929688,
        "relative_population": 0.1053095154534482
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C(NP(=O)([O-])[O-])c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -13.209195137023926,
        "relative_population": 0.9290787404868133
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([N-]P(=O)([O-])O)c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -10.636571884155273,
        "relative_population": 0.07092125951318684
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.97,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.24,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]