[
  {
    "molid": "mol15564",
    "smiles": "COc1ccc(-c2cn3cccnc3n2)c(OC)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(-c2cn3cccnc3n2)c(OC)c1",
        "std_free_energy": -6.648654460906982,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(-c2cn3ccc[nH+]c3n2)c(OC)c1",
        "std_free_energy": -1.4634472131729126,
        "relative_population": 0.547374083244371
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(-c2cn3cccnc3[nH+]2)c(OC)c1",
        "std_free_energy": -1.2733807563781738,
        "relative_population": 0.4526259167556291
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.3400002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.34000015258789,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]