[
  {
    "molid": "mol21154",
    "smiles": "COc1cc2c(cc1OC)-c1c(-c3cnc(C(=O)N(C)C(C)(C)C)s3)ncn1CC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2c(cc1OC)-c1c(-c3cnc(C(=O)N(C)C(C)(C)C)s3)ncn1CC2",
        "std_free_energy": -5.903339385986328,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc2c(cc1OC)-c1c(-c3cnc(C(=O)N(C)C(C)(C)C)s3)[nH+]cn1CC2",
        "std_free_energy": -0.07979590445756912,
        "relative_population": 0.5699019441376008
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc2c(cc1OC)-c1c(-c3c[nH+]c(C(=O)N(C)C(C)(C)C)s3)ncn1CC2",
        "std_free_energy": 0.20165519416332245,
        "relative_population": 0.4300980558623993
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]