[
  {
    "molid": "mol1744",
    "smiles": "Cc1ccc(N)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(N)nc1",
        "std_free_energy": -4.328866958618164,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc([NH3+])nc1",
        "std_free_energy": -4.648714065551758,
        "relative_population": 0.20927163834015078
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(N)[nH+]c1",
        "std_free_energy": -5.9780354499816895,
        "relative_population": 0.7907283616598492
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1ccc([NH3+])[nH+]c1",
        "std_free_energy": 9.431093215942383,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.2199998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.21999979019165,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -6.8,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]