[
  {
    "molid": "mol10360",
    "smiles": "O=C(NP(=O)(O)O)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(NP(=O)(O)O)c1ccccc1",
        "std_free_energy": -1.06964111328125,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([N-]P(=O)([O-])[O-])c1ccccc1",
        "std_free_energy": -11.960076332092285,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([N-]P(=O)(O)O)c1ccccc1",
        "std_free_energy": -10.165698051452637,
        "relative_population": 0.10283017712640181
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(NP(=O)([O-])O)c1ccccc1",
        "std_free_energy": -12.331864356994629,
        "relative_population": 0.8971698228735981
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([N-]P(=O)([O-])O)c1ccccc1",
        "std_free_energy": -13.11244010925293,
        "relative_population": 0.5924860876973607
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C(NP(=O)([O-])[O-])c1ccccc1",
        "std_free_energy": -12.738187789916992,
        "relative_population": 0.4075139123026393
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.99,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.42,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 14.0,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]