[
  {
    "molid": "mol15563",
    "smiles": "COc1ccc(-c2nc3ncccc3[nH]2)c(OC)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(-c2nc3ncccc3[nH]2)c(OC)c1",
        "std_free_energy": -6.591790199279785,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(-c2nc3[nH+]cccc3[nH]2)c(OC)c1",
        "std_free_energy": -1.6174288988113403,
        "relative_population": 0.5690272960803952
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(-c2[nH]c3cccnc3[nH+]2)c(OC)c1",
        "std_free_energy": -1.3395452499389648,
        "relative_population": 0.4309727039196048
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.6300001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.63000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]