[
  {
    "molid": "mol29000",
    "smiles": "Nc1cc[n+](CCOP(=O)(O)O)c(N)n1",
    "microspecies": [
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "Nc1cc[n+](CCOP(=O)([O-])O)c(N)n1",
        "std_free_energy": -11.04475212097168,
        "relative_population": 0.9993369037636406
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cc[n+](CCOP(=O)(O)O)c(N)n1",
        "std_free_energy": 0.21018898487091064,
        "relative_population": 0.6739526555296711
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Nc1cc[n+](CCOP(=O)([O-])O)c(N)[nH+]1",
        "std_free_energy": 2.2097456455230713,
        "relative_population": 0.09125001928195368
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])cc[n+]1CCOP(=O)([O-])O",
        "std_free_energy": 1.3405791521072388,
        "relative_population": 0.2176241945929406
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]