[
  {
    "molid": "mol15566",
    "smiles": "COc1cccc(OC)c1-c1nc2ncccc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc(OC)c1-c1nc2ncccc2[nH]1",
        "std_free_energy": -6.291668891906738,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(OC)c1-c1nc2[nH+]cccc2[nH]1",
        "std_free_energy": -1.997709035873413,
        "relative_population": 0.630882317603758
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc(OC)c1-c1[nH]c2cccnc2[nH+]1",
        "std_free_energy": -1.461705207824707,
        "relative_population": 0.36911768239624193
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cccc(OC)c1-c1nc2ncccc2[n-]1",
        "std_free_energy": 4.777124881744385,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.26,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.8499999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.84999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]