[
  {
    "molid": "mol1621",
    "smiles": "CSc1cc(O)ncn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1cc(O)ncn1",
        "std_free_energy": -6.346966743469238,
        "relative_population": 0.9999984828593679
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1cc(O)[nH+]cn1",
        "std_free_energy": 7.484500885009766,
        "relative_population": 0.4716336473559389
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1cc(O)nc[nH+]1",
        "std_free_energy": 7.370913505554199,
        "relative_population": 0.5283663526440612
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CSc1cc(O)[nH+]c[nH+]1",
        "std_free_energy": 20.068716049194336,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CSc1cc([O-])ncn1",
        "std_free_energy": -3.215027332305908,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.52,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.47,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.52000045776367,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.47000026702881,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -0.109999999403954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -7.30000019073486,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]