[
  {
    "molid": "mol18022",
    "smiles": "Cc1nc2c(CCc3ccccc3)nccn2c1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2c(CCc3ccccc3)nccn2c1N",
        "std_free_energy": -6.565248489379883,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2c(CCc3ccccc3)nccn2c1[NH3+]",
        "std_free_energy": -2.6079907417297363,
        "relative_population": 0.13771264638460484
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2c(CCc3ccccc3)[nH+]ccn2c1N",
        "std_free_energy": -3.9521613121032715,
        "relative_population": 0.5281285986033284
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1[nH+]c2c(CCc3ccccc3)nccn2c1N",
        "std_free_energy": -3.4944376945495605,
        "relative_population": 0.33415875501206665
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]