[
  {
    "molid": "mol12839",
    "smiles": "Cc1ncc2c(c1O)C(O)OC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ncc2c(c1O)[C@@H](O)OC2",
        "std_free_energy": -5.427786827087402,
        "relative_population": 0.7114546932088872
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1[nH+]cc2c(c1[O-])[C@@H](O)OC2",
        "std_free_energy": -4.525327205657959,
        "relative_population": 0.28854530679111273
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]cc2c(c1O)[C@@H](O)OC2",
        "std_free_energy": -1.162961721420288,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ncc2c(c1[O-])[C@@H](O)OC2",
        "std_free_energy": -0.976762056350708,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.3000002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.30000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]