[
  {
    "molid": "mol1101",
    "smiles": "C[N+](C)(C)c1cccc(N)c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[N+](C)(C)c1cccc(N)c1",
        "std_free_energy": -6.906505584716797,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[N+](C)(C)c1cccc([NH3+])c1",
        "std_free_energy": 2.5368123054504395,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.26,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.22,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.98,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]