[
  {
    "molid": "mol3810",
    "smiles": "C[N+](C)(C)Cc1ccncc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[N+](C)(C)Cc1ccncc1",
        "std_free_energy": -6.849321365356445,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[N+](C)(C)Cc1cc[nH+]cc1",
        "std_free_energy": -0.13700124621391296,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.18,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.24,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]