[
  {
    "molid": "mol38196",
    "smiles": "COc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(OC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4[nH+]c(c(-c5ccc(OC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1",
        "std_free_energy": 0.01578405499458313,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc(-c2c3[nH+]c(c(-c4ccc(OC)cc4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4[nH+]c(c(-c5ccc(OC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1",
        "std_free_energy": 14.668312072753906,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.90000009536743,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]