[
  {
    "molid": "mol14494",
    "smiles": "Nc1cccc(-c2nc3ccccc3s2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cccc(-c2nc3ccccc3s2)c1",
        "std_free_energy": -6.972171783447266,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cccc(-c2nc3ccccc3s2)c1",
        "std_free_energy": 0.6095793843269348,
        "relative_population": 0.7247985551749029
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cccc(-c2[nH+]c3ccccc3s2)c1",
        "std_free_energy": 1.5779697895050049,
        "relative_population": 0.2752014448250971
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1cccc(-c2[nH+]c3ccccc3s2)c1",
        "std_free_energy": 15.266372680664062,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.4000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 0.07,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 0.0700000002980232,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]