[
  {
    "molid": "mol19485",
    "smiles": "CCOc1cc2nccc(Oc3cnc(CC(=O)Nc4n[nH]c(CC)c4C)c(OC)c3)c2cc1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOc1cc2nccc(Oc3cnc(CC(=O)Nc4n[nH]c(CC)c4C)c(OC)c3)c2cc1OC",
        "std_free_energy": -5.96702766418457,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOc1cc2nccc(Oc3cnc(CC(=O)Nc4[nH+][nH]c(CC)c4C)c(OC)c3)c2cc1OC",
        "std_free_energy": -2.3954198360443115,
        "relative_population": 0.16479665427450163
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOc1cc2nccc(Oc3c[nH+]c(CC(=O)Nc4n[nH]c(CC)c4C)c(OC)c3)c2cc1OC",
        "std_free_energy": -3.1702682971954346,
        "relative_population": 0.3576521180573629
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOc1cc2[nH+]ccc(Oc3cnc(CC(=O)Nc4n[nH]c(CC)c4C)c(OC)c3)c2cc1OC",
        "std_free_energy": -3.459378957748413,
        "relative_population": 0.47755122766813557
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]