[
  {
    "molid": "mol16125",
    "smiles": "CNCc1cnc(C)cc1Oc1ccccc1Oc1ccccc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNCc1c[nH+]c(C)cc1Oc1ccccc1Oc1ccccc1",
        "std_free_energy": -6.317047119140625,
        "relative_population": 0.15180333442166988
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]Cc1cnc(C)cc1Oc1ccccc1Oc1ccccc1",
        "std_free_energy": -8.03757381439209,
        "relative_population": 0.8481966655783301
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH2+]Cc1c[nH+]c(C)cc1Oc1ccccc1Oc1ccccc1",
        "std_free_energy": -3.8562912940979004,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]