[
  {
    "molid": "mol21893",
    "smiles": "O=P(O)(O)OP(=O)(O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=P(O)(O)OP(=O)(O)O",
        "std_free_energy": 3.3878650665283203,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=P([O-])(O)OP(=O)([O-])O",
        "std_free_energy": -13.623617172241211,
        "relative_population": 0.7446878911107071
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=P([O-])([O-])OP(=O)(O)O",
        "std_free_energy": -12.553138732910156,
        "relative_population": 0.25531210888929284
      },
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "O=P([O-])([O-])OP(=O)([O-])[O-]",
        "std_free_energy": -12.934366226196289,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=P([O-])([O-])OP(=O)([O-])O",
        "std_free_energy": -15.065314292907715,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=P([O-])(O)OP(=O)(O)O",
        "std_free_energy": -10.244421005249023,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.96,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.54,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.44,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]