[
  {
    "molid": "mol11410",
    "smiles": "COc1ccc(O)c(CN(C)C)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc([O-])c(C[NH+](C)C)c1",
        "std_free_energy": -3.154858112335205,
        "relative_population": 0.24621983716721463
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1ccc(O)c(CN(C)C)c1",
        "std_free_energy": -4.273734092712402,
        "relative_population": 0.7537801628327853
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(O)c(C[NH+](C)C)c1",
        "std_free_energy": -9.330879211425781,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccc([O-])c(CN(C)C)c1",
        "std_free_energy": 6.331885814666748,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.48,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 11.46,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.6999998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.61999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]