[
  {
    "molid": "mol3614",
    "smiles": "Cc1ccnc(N)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccnc(N)c1",
        "std_free_energy": -4.319355010986328,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccnc([NH3+])c1",
        "std_free_energy": -5.2443156242370605,
        "relative_population": 0.2257977477743469
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc[nH+]c(N)c1",
        "std_free_energy": -6.476509094238281,
        "relative_population": 0.7742022522256532
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.38,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.48000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]