[
  {
    "molid": "mol15618",
    "smiles": "C=CC(CC(C)(C)CC(C)(C)C)c1ccc2cccnc2c1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C=C[C@H](CC(C)(C)CC(C)(C)C)c1ccc2cccnc2c1O",
        "std_free_energy": -5.796792984008789,
        "relative_population": 0.9972058185404289
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=C[C@H](CC(C)(C)CC(C)(C)C)c1ccc2ccc[nH+]c2c1O",
        "std_free_energy": -1.4678094387054443,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C=C[C@H](CC(C)(C)CC(C)(C)C)c1ccc2cccnc2c1[O-]",
        "std_free_energy": 2.8849520683288574,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.03,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.51,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.5100002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.51000022888184,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]