[
  {
    "molid": "mol19105",
    "smiles": "Cc1cccc(Oc2cc(NCc3ccccc3)nc(N)n2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccc(Oc2cc(NCc3ccccc3)nc(N)n2)c1",
        "std_free_energy": -6.993681907653809,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cccc(Oc2cc([NH2+]Cc3ccccc3)nc(N)n2)c1",
        "std_free_energy": -2.037093162536621,
        "relative_population": 0.361688074329278
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cccc(Oc2cc(NCc3ccccc3)nc([NH3+])n2)c1",
        "std_free_energy": -1.6411495208740234,
        "relative_population": 0.24343221491261086
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cccc(Oc2cc(NCc3ccccc3)nc(N)[nH+]2)c1",
        "std_free_energy": -1.1890140771865845,
        "relative_population": 0.15488812496549273
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cccc(Oc2cc(NCc3ccccc3)[nH+]c(N)n2)c1",
        "std_free_energy": -1.6269148588180542,
        "relative_population": 0.2399915857926185
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]