[
  {
    "molid": "mol25417",
    "smiles": "CC(=O)NCc1c(N)nnn1C",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)NCc1c([NH3+])nnn1C",
        "std_free_energy": 3.469947338104248,
        "relative_population": 0.2225797600721072
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)NCc1c(N)[nH+]nn1C",
        "std_free_energy": 3.301784038543701,
        "relative_population": 0.26334074689571424
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=O)NCc1c(N)n[nH+]n1C",
        "std_free_energy": 2.63285493850708,
        "relative_population": 0.5140794930321785
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(=O)NCc1c(N)[nH+][nH+]n1C",
        "std_free_energy": 12.890838623046875,
        "relative_population": 0.9337386182020615
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.19,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]