[
  {
    "molid": "mol1103",
    "smiles": "C[N+](C)(C)c1ccc(N)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[N+](C)(C)c1ccc(N)cc1",
        "std_free_energy": -6.3384833335876465,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[N+](C)(C)c1ccc([NH3+])cc1",
        "std_free_energy": 2.271803379058838,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.51,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.44,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.50999999046326,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.15,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]