[
  {
    "molid": "mol4042",
    "smiles": "Cc1ccnnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccnnc1",
        "std_free_energy": -7.292562484741211,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc[nH+]nc1",
        "std_free_energy": 0.7493838667869568,
        "relative_population": 0.5484551706190836
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccn[nH+]c1",
        "std_free_energy": 0.943814754486084,
        "relative_population": 0.45154482938091633
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.92,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.225,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.52999997138977,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.92000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]