[
  {
    "molid": "mol19483",
    "smiles": "CNc1nc(Cc2ccccc2)nc2c1CCNC[C@@H]2C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(Cc2ccccc2)nc2c1CCNC[C@@H]2C",
        "std_free_energy": -2.260007858276367,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc(Cc2ccccc2)nc2c1CC[NH2+]C[C@@H]2C",
        "std_free_energy": -8.559160232543945,
        "relative_population": 0.7161422344838461
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1nc(Cc2ccccc2)[nH+]c2c1CCNC[C@@H]2C",
        "std_free_energy": -6.3529253005981445,
        "relative_population": 0.07885761360243003
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(Cc2ccccc2)nc2c1CCNC[C@@H]2C",
        "std_free_energy": -7.066103935241699,
        "relative_population": 0.16090634721912492
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]