[
  {
    "molid": "mol19486",
    "smiles": "COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1",
        "std_free_energy": -5.661888122558594,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)[nH+]c4C)c(OC)c3)ccnc2c1",
        "std_free_energy": -2.9985711574554443,
        "relative_population": 0.21489404191506806
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)cc[nH+]c2c1",
        "std_free_energy": -4.294244766235352,
        "relative_population": 0.785105958084932
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]