[
  {
    "molid": "mol15739",
    "smiles": "CN(C)CCc1c[nH]c2ccc(O)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCc1c[nH]c2ccc(O)cc12",
        "std_free_energy": -2.7107489109039307,
        "relative_population": 0.6400760694210569
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[NH+](C)CCc1c[nH]c2ccc([O-])cc12",
        "std_free_energy": -2.135054588317871,
        "relative_population": 0.3599239305789432
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CN(C)CCc1c[nH]c2ccc([O-])cc12",
        "std_free_energy": 7.3467512130737305,
        "relative_population": 0.9975458480842346
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.73,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 11.1999998092651,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.80000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]