[
  {
    "molid": "mol29001",
    "smiles": "Nc1cc[n+](CCOP(=O)([O-])O)c(N)n1",
    "microspecies": [
      {
        "id": "0_7",
        "charge": 0,
        "smiles": "Nc1cc[n+](CCO[P@@](=O)([O-])O)c(N)n1",
        "std_free_energy": -11.111114501953125,
        "relative_population": 0.9993794536319628
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "Nc1cc[n+](CCOP(=O)([O-])[O-])c(N)n1",
        "std_free_energy": -12.867883682250977,
        "relative_population": 0.9999991415652333
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.62,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]