[
  {
    "molid": "mol19034",
    "smiles": "CCn1c(C)c(C)c2cc(-n3ccccc3=O)nc(NCc3c(C)cccc3C)c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCn1c(C)c(C)c2cc(-n3ccccc3=O)nc(NCc3c(C)cccc3C)c21",
        "std_free_energy": -5.777135848999023,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCn1c(C)c(C)c2cc(-n3ccccc3=O)[nH+]c(NCc3c(C)cccc3C)c21",
        "std_free_energy": -2.6073358058929443,
        "relative_population": 0.11165705196171744
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCn1c(C)c(C)c2cc(-n3ccccc3=O)nc([NH2+]Cc3c(C)cccc3C)c21",
        "std_free_energy": -4.6812615394592285,
        "relative_population": 0.8883429480382826
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]