[
  {
    "molid": "mol1915",
    "smiles": "COc1cc(CN)ccc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(CN)ccc1O",
        "std_free_energy": -2.7462849617004395,
        "relative_population": 0.4038735702140497
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cc(C[NH3+])ccc1[O-]",
        "std_free_energy": -3.1356358528137207,
        "relative_population": 0.5961264297859503
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(C[NH3+])ccc1O",
        "std_free_energy": -9.485511779785156,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cc(CN)ccc1[O-]",
        "std_free_energy": 5.286657333374023,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.52,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.46,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.47,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.9399996,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]