[
  {
    "molid": "mol28888",
    "smiles": "NOP(=O)(O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]OP(=O)([O-])O",
        "std_free_energy": -7.385462760925293,
        "relative_population": 0.9996309331605405
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NOP(O)(O)=[OH+]",
        "std_free_energy": 8.116632461547852,
        "relative_population": 0.11087058888700206
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]OP(=O)(O)O",
        "std_free_energy": 6.034753322601318,
        "relative_population": 0.8891294111129979
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NOP(=O)([O-])O",
        "std_free_energy": -9.949495315551758,
        "relative_population": 0.11211217549824672
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH3+]OP(=O)([O-])[O-]",
        "std_free_energy": -12.018840789794922,
        "relative_population": 0.8878878245017533
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "NOP(=O)([O-])[O-]",
        "std_free_energy": -9.564935684204102,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -0.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.2,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]