[
  {
    "molid": "mol13702",
    "smiles": "CN(C)CC(P(=O)(O)O)P(=O)(O)O",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "C[NH+](C)CC(P(=O)([O-])[O-])P(=O)([O-])[O-]",
        "std_free_energy": -13.837661743164062,
        "relative_population": 0.9911329873439135
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "C[NH+](C)CC(P(=O)([O-])[O-])P(=O)([O-])O",
        "std_free_energy": -13.074424743652344,
        "relative_population": 0.95583553597158
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[NH+](C)CC(P(=O)([O-])O)P(=O)([O-])O",
        "std_free_energy": -11.28120231628418,
        "relative_population": 0.8022691820700061
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "C[NH+](C)CC(P(=O)([O-])[O-])P(=O)(O)O",
        "std_free_energy": -9.692084312438965,
        "relative_population": 0.1637475948057914
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.98,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.9799995,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.75,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]